From fcd1052f6a3f2ad6aa62bdb2b77d7fc4745fc398 Mon Sep 17 00:00:00 2001 From: Logan Ward Date: Wed, 30 Aug 2023 08:29:44 -0400 Subject: [PATCH 01/10] Refactor and add linear terms Fixes #2 Fixes #4 --- jitterbug/model/linear.py | 84 ++++++++++++++++++++++++++----------- tests/models/test_linear.py | 31 ++++++++------ 2 files changed, 79 insertions(+), 36 deletions(-) diff --git a/jitterbug/model/linear.py b/jitterbug/model/linear.py index 294ce58..af56f61 100644 --- a/jitterbug/model/linear.py +++ b/jitterbug/model/linear.py @@ -12,34 +12,48 @@ from .base import EnergyModel -def get_displacement_matrix(atoms: Atoms, reference: Atoms) -> np.ndarray: - """Get the displacements of a structure from a reference - in the order, as used in a Hessian calculation. +def get_model_inputs(atoms: Atoms, reference: Atoms) -> np.ndarray: + """Get the inputs for the model, which are derived from the displacements + of the structure with respect to a reference. Args: atoms: Displaced structure reference: Reference structure Returns: - Vector of displacements + Vector of displacements in the same order as the """ - # Compute the displacements - disp_matrix = (reference.positions - atoms.positions).flatten() - disp_matrix = disp_matrix[:, None] * disp_matrix[None, :] + # Compute the displacements and the products of displacement + disp_matrix = (atoms.positions - reference.positions).flatten() + disp_prod_matrix = disp_matrix[:, None] * disp_matrix[None, :] # Multiply the off-axis terms by two, as they appear twice in the energy model n_terms = len(atoms) * 3 off_diag = np.triu_indices(n_terms, k=1) - disp_matrix[off_diag] *= 2 + disp_prod_matrix[off_diag] *= 2 - # Return the upper triangular matrix - return disp_matrix[np.triu_indices(n_terms)] + # Append the displacements and products of displacements + return np.concatenate([ + disp_matrix, + disp_prod_matrix[np.triu_indices(n_terms)] + ], axis=0) -class LinearHessianModel(EnergyModel): - """Fits a model for energy using linear regression +class HarmonicModel(EnergyModel): + """Expresses energy as a Harmonic model (i.e., 2nd degree Taylor series) - Implicitly treats all elements of the Hessian matrix as unrelated + Contains a total of :math:`3N + 3N(3N+1)/2` terms in total, where :math:`N` + is the number of atoms in the molecule. The first :math:`3N` correspond to the + linear terms of the model, which are known as the Jacobian matrix, and the + latter are from the quadratic terms, which are half of the symmetric Hessian matrix. + + Implicitly treats all terms of the model as unrelated, which is the worst case + for trying to fit the energy of a molecule. However, it is still possible to fit + the model with a reduced number of terms if we assume that most terms are near zero. + + The energy model is: + + :math:`E = E_0 + \\sum_i J_i \\delta_i + \\frac{1}{2}\\sum_{i,j} H_{i,j}\\delta_i\\delta_j` Args: reference: Fully-relaxed structure used as the reference @@ -50,9 +64,9 @@ def __init__(self, reference: Atoms, regressor: type[LinearModel] = ARDRegressio self.reference = reference self.regressor = regressor - def train(self, data: list[Atoms]) -> ARDRegression: + def train(self, data: list[Atoms]) -> LinearModel: # X: Displacement vectors for each - x = [get_displacement_matrix(atoms, self.reference) for atoms in data] + x = [get_model_inputs(atoms, self.reference) for atoms in data] x = np.multiply(x, 0.5) # Y: Subtract off the reference energy @@ -68,12 +82,28 @@ def train(self, data: list[Atoms]) -> ARDRegression: return model - def mean_hessian(self, model: ARDRegression) -> np.ndarray: + def mean_hessian(self, model: LinearModel) -> np.ndarray: return self._params_to_hessian(model.coef_) - def sample_hessians(self, model: ARDRegression, num_samples: int) -> list[np.ndarray]: + def sample_hessians(self, model: LinearModel, num_samples: int) -> list[np.ndarray]: + # Get the covariance matrix + if not hasattr(model, 'sigma_'): # pragma: no-coverage + raise ValueError(f'Sampling only possible with Bayesian regressors. You trained a {type(model)}') + if isinstance(model, ARDRegression): + # The sigma matrix may be zero for high-precision terms + n_terms = len(model.coef_) + nonzero_terms = model.lambda_ < model.threshold_lambda + + # Replace those terms (Thanks: https://stackoverflow.com/a/73176327/2593278) + sigma = np.zeros((n_terms, n_terms)) + sub_sigma = sigma[nonzero_terms, :] + sub_sigma[:, nonzero_terms] = model.sigma_ + sigma[nonzero_terms, :] = sub_sigma + else: + sigma = model.sigma_ + # Sample the model parameters - params = np.random.multivariate_normal(model.coef_, model.sigma_, size=num_samples) + params = np.random.multivariate_normal(model.coef_, sigma, size=num_samples) # Assemble them into Hessians output = [] @@ -83,15 +113,21 @@ def sample_hessians(self, model: ARDRegression, num_samples: int) -> list[np.nda return output def _params_to_hessian(self, param: np.ndarray) -> np.ndarray: - """Convert the parameters for the linear model into a Hessian""" + """Convert the parameters for the linear model into a Hessian + + Args: + param: Coefficients of the linear model + Returns: + The harmonic terms expressed as a Hessian matrix + """ # Get the parameters - n_terms = len(self.reference) * 3 - triu_inds = np.triu_indices(n_terms) - off_diag_triu_inds = np.triu_indices(n_terms, k=1) + n_coords = len(self.reference) * 3 + triu_inds = np.triu_indices(n_coords) + off_diag_triu_inds = np.triu_indices(n_coords, k=1) # Assemble the hessian - hessian = np.zeros((n_terms, n_terms)) - hessian[triu_inds] = param + hessian = np.zeros((n_coords, n_coords)) + hessian[triu_inds] = param[n_coords:] # The first n_coords terms are the linear part hessian[off_diag_triu_inds] /= 2 hessian.T[triu_inds] = hessian[triu_inds] return hessian diff --git a/tests/models/test_linear.py b/tests/models/test_linear.py index de2e89a..83445db 100644 --- a/tests/models/test_linear.py +++ b/tests/models/test_linear.py @@ -2,7 +2,7 @@ from ase.build import molecule from ase.vibrations import VibrationsData -from jitterbug.model.linear import get_displacement_matrix, LinearHessianModel +from jitterbug.model.linear import get_model_inputs, HarmonicModel def test_disp_matrix(): @@ -11,18 +11,20 @@ def test_disp_matrix(): # With a single displacement only the first term should be nonzero atoms.positions[0, 0] += 0.1 - disp_matrix = get_displacement_matrix(atoms, reference) - assert disp_matrix.size == 21 - assert (disp_matrix != 0).sum() == 1 - assert np.isclose(disp_matrix[0], 0.01) + disp_matrix = get_model_inputs(atoms, reference) + assert disp_matrix.size == 27 # 6 linear, 21 harmonic terms + assert (disp_matrix != 0).sum() == 2 # One linear and one harmonic term + assert np.isclose(disp_matrix[0], 0.1) # Linear terms + assert np.isclose(disp_matrix[6], 0.01) # Harmonic terms # With two displacements, there should be 3 nonzero terms atoms.positions[1, 0] += 0.05 - disp_matrix = get_displacement_matrix(atoms, reference) - assert (disp_matrix != 0).sum() == 3 - assert np.isclose(disp_matrix[0], 0.01) # (Atom 0, x) * (Atom 0, x) - assert np.isclose(disp_matrix[3], 0.1 * 0.05 * 2) # (Atom 0, x) * (Atom 1, x) * 2 (harmonic) - assert np.isclose(disp_matrix[6 + 5 + 4], 0.0025) # (Atom 1, x) * (Atom 1, x) + disp_matrix = get_model_inputs(atoms, reference) + assert (disp_matrix != 0).sum() == 2 + 3 + assert np.isclose(disp_matrix[[0, 3]], [0.1, 0.05]).all() # Linear terms + assert np.isclose(disp_matrix[6], 0.01) # (Atom 0, x) * (Atom 0, x) + assert np.isclose(disp_matrix[6 + 3], 0.1 * 0.05 * 2) # (Atom 0, x) * (Atom 1, x) * 2 (harmonic) + assert np.isclose(disp_matrix[6 + 6 + 5 + 4], 0.0025) # (Atom 1, x) * (Atom 1, x) def test_linear_model(train_set): @@ -31,12 +33,17 @@ def test_linear_model(train_set): assert reference.get_forces().max() < 0.01 # Fit the model - model = LinearHessianModel(reference) + model = HarmonicModel(reference) hessian_model = model.train(train_set) + assert hessian_model.coef_.shape == (54,) + + # Get the mean hessian + hessian = model.mean_hessian(hessian_model) + assert hessian.shape == (9, 9) # Sample the Hessians, at least make sure the results are near correct hessians = model.sample_hessians(hessian_model, num_samples=32) - assert len(hessians) + assert len(hessians) == 32 assert np.isclose(hessians[0], hessians[0].T).all() # Create a vibration data object From 18a90523288c67496695d04252101e4ed8c325ea Mon Sep 17 00:00:00 2001 From: Logan Ward Date: Wed, 30 Aug 2023 08:55:24 -0400 Subject: [PATCH 02/10] Make the second-order terms 1/2 the first order --- jitterbug/model/linear.py | 3 +-- tests/models/test_linear.py | 10 +++++----- 2 files changed, 6 insertions(+), 7 deletions(-) diff --git a/jitterbug/model/linear.py b/jitterbug/model/linear.py index af56f61..a39638c 100644 --- a/jitterbug/model/linear.py +++ b/jitterbug/model/linear.py @@ -35,7 +35,7 @@ def get_model_inputs(atoms: Atoms, reference: Atoms) -> np.ndarray: # Append the displacements and products of displacements return np.concatenate([ disp_matrix, - disp_prod_matrix[np.triu_indices(n_terms)] + disp_prod_matrix[np.triu_indices(n_terms)] / 2 ], axis=0) @@ -67,7 +67,6 @@ def __init__(self, reference: Atoms, regressor: type[LinearModel] = ARDRegressio def train(self, data: list[Atoms]) -> LinearModel: # X: Displacement vectors for each x = [get_model_inputs(atoms, self.reference) for atoms in data] - x = np.multiply(x, 0.5) # Y: Subtract off the reference energy ref_energy = self.reference.get_potential_energy() diff --git a/tests/models/test_linear.py b/tests/models/test_linear.py index 83445db..22a96bf 100644 --- a/tests/models/test_linear.py +++ b/tests/models/test_linear.py @@ -12,19 +12,19 @@ def test_disp_matrix(): # With a single displacement only the first term should be nonzero atoms.positions[0, 0] += 0.1 disp_matrix = get_model_inputs(atoms, reference) - assert disp_matrix.size == 27 # 6 linear, 21 harmonic terms + assert disp_matrix.shape == (27,) # 6 linear, 21 harmonic terms assert (disp_matrix != 0).sum() == 2 # One linear and one harmonic term assert np.isclose(disp_matrix[0], 0.1) # Linear terms - assert np.isclose(disp_matrix[6], 0.01) # Harmonic terms + assert np.isclose(disp_matrix[6], 0.01 / 2) # Harmonic terms # With two displacements, there should be 3 nonzero terms atoms.positions[1, 0] += 0.05 disp_matrix = get_model_inputs(atoms, reference) assert (disp_matrix != 0).sum() == 2 + 3 assert np.isclose(disp_matrix[[0, 3]], [0.1, 0.05]).all() # Linear terms - assert np.isclose(disp_matrix[6], 0.01) # (Atom 0, x) * (Atom 0, x) - assert np.isclose(disp_matrix[6 + 3], 0.1 * 0.05 * 2) # (Atom 0, x) * (Atom 1, x) * 2 (harmonic) - assert np.isclose(disp_matrix[6 + 6 + 5 + 4], 0.0025) # (Atom 1, x) * (Atom 1, x) + assert np.isclose(disp_matrix[6], 0.01 / 2) # (Atom 0, x) * (Atom 0, x) + assert np.isclose(disp_matrix[6 + 3], 0.1 * 0.05) # (Atom 0, x) * (Atom 1, x) * 2 (harmonic) + assert np.isclose(disp_matrix[6 + 6 + 5 + 4], 0.0025 / 2) # (Atom 1, x) * (Atom 1, x) def test_linear_model(train_set): From a615e62696a32acbd29e2aefad824a7b54e2aae0 Mon Sep 17 00:00:00 2001 From: Logan Ward Date: Wed, 30 Aug 2023 08:57:37 -0400 Subject: [PATCH 03/10] Update with the newer model --- .../1_compute-random-offsets.ipynb | 20 +- .../2_approximate-hessians.ipynb | 181 ++++++++++++++---- 2 files changed, 152 insertions(+), 49 deletions(-) diff --git a/notebooks/proof-of-concept/1_compute-random-offsets.ipynb b/notebooks/proof-of-concept/1_compute-random-offsets.ipynb index 77ead94..0f3e5d9 100644 --- a/notebooks/proof-of-concept/1_compute-random-offsets.ipynb +++ b/notebooks/proof-of-concept/1_compute-random-offsets.ipynb @@ -47,11 +47,11 @@ }, "outputs": [], "source": [ - "molecule_name = 'caffeine'\n", + "molecule_name = 'water'\n", "method = 'hf'\n", "basis = 'def2-svpd'\n", "threads = min(os.cpu_count(), 12)\n", - "step_size: float = 0.005 # Perturbation amount, used as maximum L2 norm" + "step_size: float = 0.01 # Perturbation amount, used as maximum L2 norm" ] }, { @@ -92,7 +92,7 @@ { "data": { "text/plain": [ - "Atoms(symbols='O2N4C8H10', pbc=False, forces=..., calculator=SinglePointCalculator(...))" + "Atoms(symbols='OH2', pbc=False, forces=..., calculator=SinglePointCalculator(...))" ] }, "execution_count": 4, @@ -111,7 +111,7 @@ "metadata": {}, "source": [ "## Compute many random energies\n", - "Compute $3N(3N+1)/2 + 1$ energies with displacements sampled [on the unit sphere](https://mathoverflow.net/questions/24688/efficiently-sampling-points-uniformly-from-the-surface-of-an-n-sphere). This is enough to fit the Hessian exactly plus a little more" + "Compute $3N + 3N(3N+1)/2 + 1$ energies with displacements sampled [on the unit sphere](https://mathoverflow.net/questions/24688/efficiently-sampling-points-uniformly-from-the-surface-of-an-n-sphere). This is enough to fit the Jacobian and Hessian exactly plus a little more" ] }, { @@ -219,13 +219,13 @@ "name": "stdout", "output_type": "stream", "text": [ - "Need to run 2629 calculations for full accuracy.\n" + "Need to run 55 calculations for full accuracy.\n" ] } ], "source": [ "n_atoms = len(atoms)\n", - "to_compute = 3 * n_atoms * (3 * n_atoms + 1) // 2 + 1\n", + "to_compute = 3 * n_atoms + 3 * n_atoms * (3 * n_atoms + 1) // 2 + 1\n", "print(f'Need to run {to_compute} calculations for full accuracy.')" ] }, @@ -241,7 +241,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Already done 1. 2628 left to do.\n" + "Already done 1. 54 left to do.\n" ] } ], @@ -253,7 +253,7 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 11, "id": "a6fa1b33-defc-4b35-895d-052eb64453fb", "metadata": {}, "outputs": [ @@ -261,7 +261,7 @@ "name": "stderr", "output_type": "stream", "text": [ - " 0%| | 0/2629 [00:00" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", + "\n", + "for ax, l, h in zip(axs, ['Actual', 'Estimated'], [actual_forces, pred_forces]):\n", + " ax.matshow(h, vmin=-0.01, vmax=0.01, aspect='auto', cmap='RdBu')\n", + "\n", + " ax.set_xticklabels([])\n", + " ax.set_yticklabels([])\n", + " \n", + " ax.set_title(l, fontsize=10)\n", + "\n", + "fig.tight_layout()" + ] + }, { "cell_type": "markdown", "id": "46a0f2f8-f863-4de3-bd97-97ebd92676d4", @@ -173,7 +280,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 13, "id": "00a10907-667a-413c-851d-d47f0eff092b", "metadata": {}, "outputs": [], @@ -191,7 +298,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 14, "id": "d48893fd-df0d-4fa8-bfbe-0d04b71fbf1a", "metadata": { "tags": [] @@ -200,12 +307,12 @@ { "data": { "text/plain": [ - "array([[1.96495560e+01, 2.28518485e+01, 1.08009177e-03],\n", - " [2.28518485e+01, 8.36964299e+01, 3.94902961e-03],\n", - " [1.08009177e-03, 3.94902961e-03, 4.15881408e+00]])" + "array([[ 7.98627522e+01, -2.06977559e-03, 4.97846696e-09],\n", + " [-2.06977559e-03, 5.13139305e+01, 9.22094694e-07],\n", + " [ 4.97846696e-09, 9.22094694e-07, 4.71241660e-03]])" ] }, - "execution_count": 9, + "execution_count": 14, "metadata": {}, "output_type": "execute_result" } @@ -216,7 +323,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 15, "id": "9b311dea-5744-4211-81cb-40aa1183301e", "metadata": { "tags": [] @@ -225,12 +332,12 @@ { "data": { "text/plain": [ - "array([[ 22.92078111, 0. , -0. ],\n", - " [ 0. , 104.76017451, -0. ],\n", - " [ -0. , -0. , 17.33479829]])" + "array([[67.35175629, -4.36472975, -2.29630344],\n", + " [-4.36472975, 44.76478349, -1.04486201],\n", + " [-2.29630344, -1.04486201, 1.79247476]])" ] }, - "execution_count": 10, + "execution_count": 15, "metadata": {}, "output_type": "execute_result" } @@ -241,7 +348,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 16, "id": "addd7bef-854a-4b9f-96e9-2aa01b652495", "metadata": { "tags": [] @@ -249,7 +356,7 @@ "outputs": [ { "data": { - "image/png": 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", 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", "text/plain": [ "
" ] @@ -259,7 +366,6 @@ } ], "source": [ - "%matplotlib inline\n", "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", "\n", "for ax, l, h in zip(axs, ['Exact', 'Approximate'], [exact_hess, approx_hessian]):\n", @@ -283,7 +389,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 17, "id": "abbbbfd6-7d17-4b93-880a-3352903b56c4", "metadata": { "tags": [] @@ -295,17 +401,17 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 18, "id": "fdd80af3-8c18-40d8-b971-4a473bc91498", "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "5.451357701087528" + "0.8508675175050776" ] }, - "execution_count": 13, + "execution_count": 18, "metadata": {}, "output_type": "execute_result" } @@ -316,7 +422,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 19, "id": "6b1af348-4bc9-4ced-9a12-44b3e49abe9c", "metadata": { "tags": [] @@ -325,10 +431,10 @@ { "data": { "text/plain": [ - "5.5067174465850215" + "0.6306709113106749" ] }, - "execution_count": 14, + "execution_count": 19, "metadata": {}, "output_type": "execute_result" } @@ -356,7 +462,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 20, "id": "bce41a81-6c88-4b0c-9d8d-0891d1832fd6", "metadata": { "tags": [] @@ -366,7 +472,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Plotting at 16 steps: 5, 21, 37, 54, 70, ...\n" + "Plotting at 16 steps: 5, 8, 11, 15, 18, ...\n" ] } ], @@ -377,7 +483,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 21, "id": "fe39ce86-1806-4367-8c86-e3ef58f81f84", "metadata": { "tags": [] @@ -387,19 +493,16 @@ "name": "stderr", "output_type": "stream", "text": [ - " 6%|███████████████▍ | 1/16 [00:00<00:06, 2.21it/s]/home/lward/miniconda3/envs/jitterbug/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:628: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.968e-09, tolerance: 5.772e-10\n", - " model = cd_fast.enet_coordinate_descent(\n", - " 25%|█████████████████████████████████████████████████████████████▌ | 4/16 [00:02<00:09, 1.32it/s]/home/lward/miniconda3/envs/jitterbug/lib/python3.10/site-packages/sklearn/linear_model/_coordinate_descent.py:628: ConvergenceWarning: Objective did not converge. You might want to increase the number of iterations, check the scale of the features or consider increasing regularisation. Duality gap: 1.086e-08, tolerance: 1.906e-09\n", - " model = cd_fast.enet_coordinate_descent(\n", - "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 16/16 [00:27<00:00, 1.72s/it]\n" + "100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 16/16 [00:00<00:00, 191.66it/s]\n" ] } ], "source": [ "zpes = []\n", "for count in tqdm(steps):\n", - " model = LinearHessianModel(reference=data[0], regressor=LassoCV)\n", - " hess_model = model.train(data[:count])\n", + " with warnings.catch_warnings():\n", + " warnings.simplefilter(\"ignore\")\n", + " hess_model = model.train(data[:count])\n", " \n", " approx_hessian = model.mean_hessian(hess_model)\n", " approx_vibs = VibrationsData.from_2d(data[0], approx_hessian)\n", @@ -416,7 +519,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 22, "id": "1c6706a9-a27f-448f-81d4-957939bb2ca8", "metadata": { "tags": [] @@ -424,7 +527,7 @@ "outputs": [ { "data": { - "image/png": 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", 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", 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" ] From 536bf7cd78a0db82208ae645c0b23f0e10419c64 Mon Sep 17 00:00:00 2001 From: Logan Ward Date: Wed, 30 Aug 2023 12:26:25 -0400 Subject: [PATCH 04/10] Update the proof of concept notebooks --- .../1_compute-random-offsets.ipynb | 109 +++++------------- .../2_approximate-hessians.ipynb | 105 ++++++++--------- 2 files changed, 76 insertions(+), 138 deletions(-) diff --git a/notebooks/proof-of-concept/1_compute-random-offsets.ipynb b/notebooks/proof-of-concept/1_compute-random-offsets.ipynb index 0f3e5d9..8bde676 100644 --- a/notebooks/proof-of-concept/1_compute-random-offsets.ipynb +++ b/notebooks/proof-of-concept/1_compute-random-offsets.ipynb @@ -11,7 +11,7 @@ }, { "cell_type": "code", - "execution_count": 1, + "execution_count": null, "id": "c6a28419-6831-4197-8973-00c5591e19cb", "metadata": { "tags": [] @@ -38,7 +38,7 @@ }, { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "id": "c6be56c5-a460-4acd-9b89-8c3d9c812f5f", "metadata": { "tags": [ @@ -47,11 +47,11 @@ }, "outputs": [], "source": [ - "molecule_name = 'water'\n", + "molecule_name = 'caffeine'\n", "method = 'hf'\n", "basis = 'def2-svpd'\n", "threads = min(os.cpu_count(), 12)\n", - "step_size: float = 0.01 # Perturbation amount, used as maximum L2 norm" + "step_size: float = 0.005 # Perturbation amount, used as maximum L2 norm" ] }, { @@ -64,7 +64,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "id": "0b6794cd-477f-45a1-b96f-2332804ddb20", "metadata": {}, "outputs": [], @@ -83,23 +83,12 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "id": "ad9fd725-b1ba-4fec-ae41-959be0e540b3", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "text/plain": [ - "Atoms(symbols='OH2', pbc=False, forces=..., calculator=SinglePointCalculator(...))" - ] - }, - "execution_count": 4, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "atoms = read(Path('data') / 'exact' / f'{run_name}.xyz')\n", "atoms" @@ -124,7 +113,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "id": "23502eea-0974-4248-8f19-e85447069c61", "metadata": { "tags": [] @@ -137,7 +126,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "id": "bf1366fc-d9a7-4a98-b9c9-cb3a0209b406", "metadata": { "tags": [] @@ -157,7 +146,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "id": "d4f21e81-5ec3-4877-a4d1-402077be2ee8", "metadata": { "tags": [] @@ -179,22 +168,12 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "id": "0915595d-133a-43df-84fc-4ff6a3b538ea", "metadata": { "tags": [] }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", - " Memory set to 3.815 GiB by Python driver.\n", - " Threads set to 12 by Python driver.\n" - ] - } - ], + "outputs": [], "source": [ "calc = Psi4(method=method, basis=basis, num_threads=threads, memory='4096MB')" ] @@ -209,20 +188,12 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "id": "e2a28593-2634-4bb7-ae5b-8f557937bda1", "metadata": { "tags": [] }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Need to run 55 calculations for full accuracy.\n" - ] - } - ], + "outputs": [], "source": [ "n_atoms = len(atoms)\n", "to_compute = 3 * n_atoms + 3 * n_atoms * (3 * n_atoms + 1) // 2 + 1\n", @@ -231,20 +202,12 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": null, "id": "8bf40523-dcaa-4046-a9c6-74e35178e87f", "metadata": { "tags": [] }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Already done 1. 54 left to do.\n" - ] - } - ], + "outputs": [], "source": [ "with connect(db_path) as db:\n", " done = len(db)\n", @@ -253,44 +216,22 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "id": "a6fa1b33-defc-4b35-895d-052eb64453fb", "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - " 0%| | 0/55 [00:00 1e-7).sum()} are nonzero')" ] }, { @@ -195,7 +195,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 120, "id": "70d80f87-9983-4bd5-a6ae-b9c966b0d838", "metadata": { "tags": [] @@ -207,19 +207,19 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 121, "id": "f548b145-0aa8-47f7-802b-6b7232a74bd3", "metadata": { "tags": [] }, "outputs": [], "source": [ - "pred_forces = hess_model.coef_[:actual_forces.size].reshape((-1, 3))" + "pred_forces = -hess_model.coef_[:actual_forces.size].reshape((-1, 3))" ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 122, "id": "d7cd7762-6e12-4dcd-b564-67a33b18d9e0", "metadata": { "tags": [] @@ -229,7 +229,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Maximum force: 8.14e+09 eV/Angstrom\n" + "Maximum force: 5.57e+00 eV/Angstrom\n" ] } ], @@ -239,7 +239,7 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": 123, "id": "425b77a9-7fd7-40da-af6f-eaed197c9ab6", "metadata": { "tags": [] @@ -247,7 +247,7 @@ "outputs": [ { "data": { - "image/png": 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+ "image/png": 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"text/plain": [ "
" ] @@ -260,7 +260,7 @@ "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", "\n", "for ax, l, h in zip(axs, ['Actual', 'Estimated'], [actual_forces, pred_forces]):\n", - " ax.matshow(h, vmin=-0.01, vmax=0.01, aspect='auto', cmap='RdBu')\n", + " ax.matshow(h, vmin=-0.05, vmax=0.05, aspect='auto', cmap='RdBu')\n", "\n", " ax.set_xticklabels([])\n", " ax.set_yticklabels([])\n", @@ -280,7 +280,7 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 124, "id": "00a10907-667a-413c-851d-d47f0eff092b", "metadata": {}, "outputs": [], @@ -298,7 +298,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": 125, "id": "d48893fd-df0d-4fa8-bfbe-0d04b71fbf1a", "metadata": { "tags": [] @@ -307,12 +307,12 @@ { "data": { "text/plain": [ - "array([[ 7.98627522e+01, -2.06977559e-03, 4.97846696e-09],\n", - " [-2.06977559e-03, 5.13139305e+01, 9.22094694e-07],\n", - " [ 4.97846696e-09, 9.22094694e-07, 4.71241660e-03]])" + "array([[1.96495560e+01, 2.28518485e+01, 1.08009177e-03],\n", + " [2.28518485e+01, 8.36964299e+01, 3.94902961e-03],\n", + " [1.08009177e-03, 3.94902961e-03, 4.15881408e+00]])" ] }, - "execution_count": 14, + "execution_count": 125, "metadata": {}, "output_type": "execute_result" } @@ -323,7 +323,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": 126, "id": "9b311dea-5744-4211-81cb-40aa1183301e", "metadata": { "tags": [] @@ -332,12 +332,12 @@ { "data": { "text/plain": [ - "array([[67.35175629, -4.36472975, -2.29630344],\n", - " [-4.36472975, 44.76478349, -1.04486201],\n", - " [-2.29630344, -1.04486201, 1.79247476]])" + "array([[3.26945590e+01, 4.95882374e+00, 8.59920621e-03],\n", + " [4.95882374e+00, 3.93490213e+01, 6.10182117e-01],\n", + " [8.59920621e-03, 6.10182117e-01, 2.73150623e+01]])" ] }, - "execution_count": 15, + "execution_count": 126, "metadata": {}, "output_type": "execute_result" } @@ -348,7 +348,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": 127, "id": "addd7bef-854a-4b9f-96e9-2aa01b652495", "metadata": { "tags": [] @@ -356,7 +356,7 @@ "outputs": [ { "data": { - "image/png": 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", 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", 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" ] @@ -389,7 +389,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 128, "id": "abbbbfd6-7d17-4b93-880a-3352903b56c4", "metadata": { "tags": [] @@ -401,17 +401,17 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": 129, "id": "fdd80af3-8c18-40d8-b971-4a473bc91498", "metadata": {}, "outputs": [ { "data": { "text/plain": [ - "0.8508675175050776" + "7.268532902551082" ] }, - "execution_count": 18, + "execution_count": 129, "metadata": {}, "output_type": "execute_result" } @@ -422,7 +422,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 130, "id": "6b1af348-4bc9-4ced-9a12-44b3e49abe9c", "metadata": { "tags": [] @@ -431,10 +431,10 @@ { "data": { "text/plain": [ - "0.6306709113106749" + "5.5067174465850215" ] }, - "execution_count": 19, + "execution_count": 130, "metadata": {}, "output_type": "execute_result" } @@ -462,7 +462,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 131, "id": "bce41a81-6c88-4b0c-9d8d-0891d1832fd6", "metadata": { "tags": [] @@ -472,7 +472,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Plotting at 16 steps: 5, 8, 11, 15, 18, ...\n" + "Plotting at 16 steps: 5, 54, 104, 154, 203, ...\n" ] } ], @@ -483,7 +483,7 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": null, "id": "fe39ce86-1806-4367-8c86-e3ef58f81f84", "metadata": { "tags": [] @@ -493,7 +493,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "100%|████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 16/16 [00:00<00:00, 191.66it/s]\n" + " 62%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████▏ | 10/16 [00:00<00:00, 16.03it/s]" ] } ], @@ -519,23 +519,12 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": null, "id": "1c6706a9-a27f-448f-81d4-957939bb2ca8", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "image/png": 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" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "fig, ax = plt.subplots(figsize=(3.5, 2))\n", "\n", From 0d8df9a71e46168c98eb1a4056162ea66dd078e7 Mon Sep 17 00:00:00 2001 From: Sarah Elliott Date: Mon, 4 Dec 2023 06:16:17 -0600 Subject: [PATCH 05/10] use internal coordinates in linear model (linear_internals.py) (#25) * see freqs * Add computing Hessians using MBTR forcefield (#8) * Add a ASE calculator for MBTR * Move back to Py3.9 for dscribe I get an error "from collections import Iterable" stemming from the sparse module used by dscribe * Add force computation * Add ability to compute Hessian from MBTR * Remove unused import * Add an example notebook with MBTR * Adjust the scale to be a unit normal Should reduce the likelihood of numerical issues * Update proof-of-concept with more data, better KRR * Allow use of MOPAC in proof of concept (#13) * Separate notebooks for exact answer, steps in fitting (#14) * Add utility for making calculator Avoid copying code between notebooks * Separate exact, sampling and approximation * Accept "None" as an option * Sample as if computing numerical derivatives (#17) * Start notebook for displacing along axes * Add code for combining perturbations into single tasks * Add example of using this new data * Refactor and add linear terms Fixes #2 Fixes #4 * Make the second-order terms 1/2 the first order * Update with the newer model * Update the proof of concept notebooks * see freqs * internal coordinate model * flake8 cleanup * added pytest for internals * more flake8 cleanup * geometric package to convert to internal coordinates --------- Co-authored-by: snelliott Co-authored-by: Logan Ward Co-authored-by: Logan Ward --- envs/environment-cpu.yml | 10 +- jitterbug/model/base.py | 6 +- jitterbug/model/linear.py | 4 +- jitterbug/model/linear_internals.py | 207 + jitterbug/model/mbtr.py | 96 + jitterbug/utils.py | 36 + notebooks/0_get-exact-answer.ipynb | 417 + 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python==3.9.* # Standard data analysis tools - pandas==1.* @@ -18,7 +18,12 @@ dependencies: - scikit-learn # Quantum chemistry - - psi4==1.8.* + - psi4==1.8.* # Remove for MacOS systems + - mopac + + # Interatomic forcefields + - dscribe==2.1.* + - geometric # Use Conda PyTorch to avoid OpenMP disagreement with other libraries - pytorch==2.0.* @@ -26,4 +31,5 @@ dependencies: - pip - pip: + - git+https://gitlab.com/ase/ase.git # Needed for MOPAC - -e ..[test] diff --git a/jitterbug/model/base.py b/jitterbug/model/base.py index dc00870..48cd9b7 100644 --- a/jitterbug/model/base.py +++ b/jitterbug/model/base.py @@ -16,11 +16,13 @@ def train(self, data: list[Atoms]) -> object: """ raise NotImplementedError() - def mean_hessian(self, model: object) -> list[np.ndarray]: + def mean_hessian(self, model: object) -> np.ndarray: """Produce the most-likely Hessian given the model Args: - model: Model trained by this + model: Model trained by this class + Returns: + The most-likely Hessian given the model """ def sample_hessians(self, model: object, num_samples: int) -> list[np.ndarray]: diff --git a/jitterbug/model/linear.py b/jitterbug/model/linear.py index a39638c..7a02e8a 100644 --- a/jitterbug/model/linear.py +++ b/jitterbug/model/linear.py @@ -26,7 +26,6 @@ def get_model_inputs(atoms: Atoms, reference: Atoms) -> np.ndarray: # Compute the displacements and the products of displacement disp_matrix = (atoms.positions - reference.positions).flatten() disp_prod_matrix = disp_matrix[:, None] * disp_matrix[None, :] - # Multiply the off-axis terms by two, as they appear twice in the energy model n_terms = len(atoms) * 3 off_diag = np.triu_indices(n_terms, k=1) @@ -71,7 +70,6 @@ def train(self, data: list[Atoms]) -> LinearModel: # Y: Subtract off the reference energy ref_energy = self.reference.get_potential_energy() y = [atoms.get_potential_energy() - ref_energy for atoms in data] - # Fit the ARD model and ensure it captures the data well model = self.regressor(fit_intercept=False).fit(x, y) pred = model.predict(x) @@ -129,4 +127,6 @@ def _params_to_hessian(self, param: np.ndarray) -> np.ndarray: hessian[triu_inds] = param[n_coords:] # The first n_coords terms are the linear part hessian[off_diag_triu_inds] /= 2 hessian.T[triu_inds] = hessian[triu_inds] + # v = np.sqrt(self.reference.get_masses()).repeat(3).reshape(-1, 1) + # hessian /= np.dot(v, v.T) return hessian diff --git a/jitterbug/model/linear_internals.py b/jitterbug/model/linear_internals.py new file mode 100644 index 0000000..9d94cfe --- /dev/null +++ b/jitterbug/model/linear_internals.py @@ -0,0 +1,207 @@ +"""Models which treat each term in the Hessian as independent + +We achieve a approximate Hessian by conditioning a linear model +on the assumption that the Hessian contains parameters which are zero +and that smaller parameters are more likely than larger +""" +import numpy as np +from ase import Atoms +from ase import io as aseio +from geometric.molecule import Molecule +from geometric.internal import DelocalizedInternalCoordinates as DIC +from sklearn.linear_model import ARDRegression +from sklearn.linear_model._base import LinearModel +from .base import EnergyModel +import geometric + + +def get_internal_diff(ref_int: DIC, ref_mol: Molecule, atoms: Atoms) -> np.ndarray: + """Finds the differences in the values of the internal coordinates for two + of geometries. + Args: + ref_int: delocalized internal coordinate object (geometric package) + ref_mol: molecule object of minimum (geometric package) + atoms: molecule object of perturbation structure (ASE package) + Returns: + Array of displacements, in internal coordinates + """ + # convert ASE to geometric molecule object + # this i/o is major slowdown, there has to be a better way + filename = 'tmp.xyz' + aseio.write(filename, atoms, 'xyz') + pert_mol = Molecule(filename, 'xyz') + + ref_coords = ref_mol.xyzs[0].flatten() + pert_coords = pert_mol.xyzs[0].flatten() + int_diff = ref_int.calcDiff(pert_coords, ref_coords) + return (int_diff) + +# def get_internal_coords(atoms: Atoms) -> np.ndarray: +# #filename = 'tmp.xyz' +# #aseio.write(filename, atoms, 'xyz') +# #molecule = geometric.molecule.Molecule(filename, 'xyz') +# #IC = geometric.internal.DelocalizedInternalCoordinates(molecule, build=True, remove_tr=True) +# #coords = molecule.xyzs[0].flatten()#*geometric.nifty.ang2bohr +# #print('without rts') +# #print(IC.Prims) +# #print(IC.calculate(coords)) +# ##IC.remove_TR(coords) +# ##print('without rts') +# ##print(IC.Prims) +# ##print(IC.calculate(coords)) +# #return IC.calculate(coords) + + +def get_model_internal_inputs(atoms: Atoms, ref_mol: Molecule, ref_IC: DIC) -> np.ndarray: + """Sets up first and second-order displacement vectors for a perturbation geometry + Args: + atoms: molecule object of perturbation structure (ASE package) + ref_mol: molecule object of minimum (geometric package) + ref_IC: delocalized internal coordinate object (geometric package) + Returns: + Array of Jacobian and Hessian displacements, in internal coordinates + """ + # Compute the displacements and the products of displacement + disp_matrix = get_internal_diff(ref_IC, ref_mol, atoms) + disp_prod_matrix = disp_matrix[:, None] * disp_matrix[None, :] + n_terms = len(atoms) * 3 - 6 + off_diag = np.triu_indices(n_terms, k=1) + disp_prod_matrix[off_diag] *= 2. + # Append the displacements and products of displacements + return np.concatenate([ + disp_matrix, + disp_prod_matrix[np.triu_indices(n_terms)] / 2 + ], axis=0) + + +def get_model_inputs(atoms: Atoms, reference: Atoms) -> np.ndarray: + """Get the inputs for the model, which are derived from the displacements + of the structure with respect to a reference. + + Args: + atoms: Displaced structure + reference: Reference structure + Returns: + Vector of displacements in the same order as the + """ + + # Compute the displacements and the products of displacement + disp_matrix = (atoms.positions - reference.positions).flatten() + disp_prod_matrix = disp_matrix[:, None] * disp_matrix[None, :] + # Multiply the off-axis terms by two, as they appear twice in the energy model + n_terms = len(atoms) * 3 + off_diag = np.triu_indices(n_terms, k=1) + disp_prod_matrix[off_diag] *= 2. + # Append the displacements and products of displacements + return np.concatenate([ + disp_matrix, + disp_prod_matrix[np.triu_indices(n_terms)] / 2 + ], axis=0) + + +class HarmonicModel(EnergyModel): + """Expresses energy as a Harmonic model (i.e., 2nd degree Taylor series) + + Contains a total of :math:`3N + 3N(3N+1)/2` terms in total, where :math:`N` + is the number of atoms in the molecule. The first :math:`3N` correspond to the + linear terms of the model, which are known as the Jacobian matrix, and the + latter are from the quadratic terms, which are half of the symmetric Hessian matrix. + + Implicitly treats all terms of the model as unrelated, which is the worst case + for trying to fit the energy of a molecule. However, it is still possible to fit + the model with a reduced number of terms if we assume that most terms are near zero. + + The energy model is: + + :math:`E = E_0 + \\sum_i J_i \\delta_i + \\frac{1}{2}\\sum_{i,j} H_{i,j}\\delta_i\\delta_j` + + Args: + reference: Fully-relaxed structure used as the reference + regressor: LinearRegression class used to learn model + """ + + def __init__(self, reference: Atoms, regressor: type[LinearModel] = ARDRegression): + self.reference = reference + self.regressor = regressor + + def train(self, data: list[Atoms]) -> LinearModel: + # Convert ASE object to geometric molecule object + filename = 'tmp.xyz' + aseio.write(filename, self.reference, 'xyz') + molecule = Molecule(filename, 'xyz') + # Build internal coordinates object + IC = DIC(molecule, build=True, remove_tr=True) + # X: Displacement vectors for each + x = [get_model_internal_inputs(atoms, molecule, IC) for atoms in data] + # Y: Subtract off the reference energy + ref_energy = self.reference.get_potential_energy() + y = [atoms.get_potential_energy() - ref_energy for atoms in data] + # Fit the ARD model and ensure it captures the data well + model = self.regressor(fit_intercept=True).fit(x, y) + pred = model.predict(x) + max_error = np.abs(pred - y).max() + if max_error > 0.002: + raise ValueError(f'Model error exceeds 1 meV. Actual: {max_error:.2e}') + + return model + + def mean_hessian(self, model: LinearModel) -> np.ndarray: + return self._params_to_hessian(model.coef_) + + def sample_hessians(self, model: LinearModel, num_samples: int) -> list[np.ndarray]: + # Get the covariance matrix + if not hasattr(model, 'sigma_'): # pragma: no-coverage + raise ValueError(f'Sampling only possible with Bayesian regressors. You trained a {type(model)}') + if isinstance(model, ARDRegression): + # The sigma matrix may be zero for high-precision terms + n_terms = len(model.coef_) + nonzero_terms = model.lambda_ < model.threshold_lambda + + # Replace those terms (Thanks: https://stackoverflow.com/a/73176327/2593278) + sigma = np.zeros((n_terms, n_terms)) + sub_sigma = sigma[nonzero_terms, :] + sub_sigma[:, nonzero_terms] = model.sigma_ + sigma[nonzero_terms, :] = sub_sigma + else: + sigma = model.sigma_ + + # Sample the model parameters + params = np.random.multivariate_normal(model.coef_, sigma, size=num_samples) + + # Assemble them into Hessians + output = [] + for param in params: + hessian = self._params_to_hessian(param) + output.append(hessian) + return output + + def _params_to_hessian(self, param: np.ndarray) -> np.ndarray: + """Convert the parameters for the linear model into a Hessian + + Args: + param: Coefficients of the linear model + Returns: + The harmonic terms expressed as a Hessian matrix + """ + # Get the parameters + filename = 'tmp.xyz' + aseio.write(filename, self.reference, 'xyz') + n_coords = len(self.reference) * 3 - 6 + triu_inds = np.triu_indices(n_coords) + off_diag_triu_inds = np.triu_indices(n_coords, k=1) + + # Assemble the hessian + hessian = np.zeros((n_coords, n_coords)) + gradq = np.zeros(n_coords) + gradq = param[:n_coords] + hessian[triu_inds] = param[n_coords:] # The first n_coords terms are the linear part + hessian[off_diag_triu_inds] /= 2 + hessian.T[triu_inds] = hessian[triu_inds] + molecule = Molecule(filename, 'xyz') + IC = DIC(molecule, build=True, remove_tr=True) + coords = molecule.xyzs[0].flatten()*geometric.nifty.ang2bohr + hessian_cart = IC.calcHessCart(coords, gradq, hessian) + # print(IC.Internals) + # print(IC.Prims) + # print(geometric.normal_modes.frequency_analysis(coords, hessian_cart, elem = molecule.elem)) + return hessian_cart diff --git a/jitterbug/model/mbtr.py b/jitterbug/model/mbtr.py new file mode 100644 index 0000000..f1e940c --- /dev/null +++ b/jitterbug/model/mbtr.py @@ -0,0 +1,96 @@ +"""Learn a potential energy surface with the MBTR representation + +MBTR is an easy route for learning a forcefield because it represents +a molecule as a single vector, which means we can case the learning +problem as a simple "molecule->energy" learning problem. Other methods, +such as SOAP, provided atomic-level features that must require an +extra step "molecule->atoms->energy/atom->energy". +""" +from shutil import rmtree + +from ase.calculators.calculator import Calculator, all_changes +from ase.vibrations import Vibrations +from ase import Atoms +from sklearn.linear_model import LinearRegression +from dscribe.descriptors import MBTR +import numpy as np + +from jitterbug.model.base import EnergyModel + + +class MBTRCalculator(Calculator): + """A learnable forcefield based on GPR and fingerprints computed using DScribe""" + + implemented_properties = ['energy', 'forces'] + default_parameters = { + 'descriptor': MBTR( + species=["H", "C", "N", "O"], + geometry={"function": "inverse_distance"}, + grid={"min": 0, "max": 1, "n": 100, "sigma": 0.1}, + weighting={"function": "exp", "scale": 0.5, "threshold": 1e-3}, + periodic=False, + normalization="l2", + ), + 'model': LinearRegression(), + 'intercept': 0., # Normalizing parameters + 'scale': 0. + } + + def calculate(self, atoms=None, properties=('energy', 'forces'), system_changes=all_changes): + # Compute the energy using the learned model + desc = self.parameters['descriptor'].create_single(atoms) + energy_no_int = self.parameters['model'].predict(desc[None, :]) + self.results['energy'] = energy_no_int[0] * self.parameters['scale'] + self.parameters['intercept'] + + # If desired, compute forces numerically + if 'forces' in properties: + # calculate_numerical_forces use that the calculation of the input atoms, + # even though it is a method of a calculator and not of the input atoms :shrug: + temp_atoms: Atoms = atoms.copy() + temp_atoms.calc = self + self.results['forces'] = self.calculate_numerical_forces(temp_atoms) + + def train(self, train_set: list[Atoms]): + """Train the embedded forcefield object + + Args: + train_set: List of Atoms objects containing at least the energy + """ + + # Determine the mean energy and subtract it off + energies = np.array([atoms.get_potential_energy() for atoms in train_set]) + self.parameters['intercept'] = energies.mean() + energies -= self.parameters['intercept'] + self.parameters['scale'] = energies.std() + energies /= self.parameters['scale'] + + # Compute the descriptors and use them to fit the model + desc = self.parameters['descriptor'].create(train_set) + self.parameters['model'].fit(desc, energies) + + +class MBTREnergyModel(EnergyModel): + """Use the MBTR representation to model the potential energy surface + + Args: + calc: Calculator used to fit the potential energy surface + reference: Reference structure at which we compute the Hessian + """ + + def __init__(self, calc: MBTRCalculator, reference: Atoms): + super().__init__() + self.calc = calc + self.reference = reference + + def train(self, data: list[Atoms]) -> MBTRCalculator: + self.calc.train(data) + return self.calc + + def mean_hessian(self, model: MBTRCalculator) -> np.ndarray: + self.reference.calc = model + try: + vib = Vibrations(self.reference, name='mbtr-temp') + vib.run() + return vib.get_vibrations().get_hessian_2d() + finally: + rmtree('mbtr-temp', ignore_errors=True) diff --git a/jitterbug/utils.py b/jitterbug/utils.py new file mode 100644 index 0000000..99fc179 --- /dev/null +++ b/jitterbug/utils.py @@ -0,0 +1,36 @@ +"""Utility functions""" +from typing import Optional + + +from ase.calculators.calculator import Calculator +from ase.calculators.mopac import MOPAC +from ase.calculators.psi4 import Psi4 + +mopac_methods = ['pm7'] +"""List of methods for which we will use MOPAC""" + + +def make_calculator(method: str, basis: Optional[str], **kwargs) -> Calculator: + """Make an ASE calculator that implements a desired method. + + This function will select the appropriate quantum chemistry code depending + on the method name using the following rules: + + 1. Use MOPAC if the method is PM7. + 2. Use Psi4 otherwise + + Any keyword arguments are passed to the calculator + + Args: + method: Name of the quantum chemistry method + basis: Basis set name, if appropriate + Returns: + Calculator defined according to the user's settings + """ + + if method in mopac_methods: + if not (basis is None or basis == "None"): + raise ValueError(f'Basis must be none for method: {method}') + return MOPAC(method=method, command='mopac PREFIX.mop > /dev/null') + else: + return Psi4(method=method, basis=basis, **kwargs) diff --git a/notebooks/0_get-exact-answer.ipynb b/notebooks/0_get-exact-answer.ipynb new file mode 100644 index 0000000..ecf7b28 --- /dev/null +++ b/notebooks/0_get-exact-answer.ipynb @@ -0,0 +1,417 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "4bdf2dd5-2160-4343-97c8-c140b028bc6f", + "metadata": {}, + "source": [ + "# Get the Exact Answer\n", + "Start off by computing the exact Hessian to use a reference point. \n", + "First relax the structure then compute the Hessians using [ase's Vibrations module](https://databases.fysik.dtu.dk/ase/ase/vibrations/modes.html), which will compute them numerically using central derivatives" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "06732ce7-a249-448d-8b77-bd7974f83c59", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "from ase.thermochemistry import IdealGasThermo\n", + "from ase.vibrations import VibrationsData, Vibrations\n", + "from ase.calculators.mopac import MOPAC\n", + "from ase.calculators.psi4 import Psi4\n", + "from ase.optimize import QuasiNewton\n", + "from ase import Atoms, units\n", + "from ase.io import write\n", + "from contextlib import redirect_stderr\n", + "from time import perf_counter\n", + "from platform import node\n", + "from pathlib import Path\n", + "from os import devnull\n", + "import numpy as np\n", + "import shutil\n", + "import json\n", + "import os" + ] + }, + { + "cell_type": "markdown", + "id": "70e35fde-8d07-46e2-86e7-642a201a8c4a", + "metadata": {}, + "source": [ + "Configuration" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "1abbc967-a788-4a2d-8342-6a88c75cebec", + "metadata": { + "tags": [ + "parameters" + ] + }, + "outputs": [], + "source": [ + "molecule_name = 'water'\n", + "method = 'pm7'\n", + "mopac_methods = ['pm7'] # Use MOPAC for these methods\n", + "basis = None # Set to None for MOPAC methods\n", + "threads = min(os.cpu_count(), 12)\n", + "assert (method in mopac_methods) == (basis is None), 'Use a basis of None for MOPAC computations'" + ] + }, + { + "cell_type": "markdown", + "id": "748e04a6-dd84-4142-aa0d-7bd543346d79", + "metadata": {}, + "source": [ + "Derived" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "aeebbc77-70e4-4709-90a0-b9aaf54d4cd9", + "metadata": {}, + "outputs": [], + "source": [ + "run_name = f'{molecule_name}_{method}_{basis}'" + ] + }, + { + "cell_type": "markdown", + "id": "026bbc46-d5e6-4b67-a9a4-aa0cd86f9ad2", + "metadata": {}, + "source": [ + "## Load in Target Molecule\n", + "We have it in a JSON file from PubChem" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "d52bd814-a353-467f-99a6-02201a64416e", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "def load_molecule(name: str) -> Atoms:\n", + " \"\"\"Load a molecule from a PubChem JSON file\n", + " \n", + " Args:\n", + " name: Name of the molecule\n", + " Returns:\n", + " ASE Atoms object\n", + " \"\"\"\n", + " \n", + " # Get the compound data\n", + " with open(f'data/structures/{name}.json') as fp:\n", + " data = json.load(fp)\n", + " data = data['PC_Compounds'][0]\n", + " \n", + " # Extract data from the JSON\n", + " atomic_numbers = data['atoms']['element']\n", + " positions = np.zeros((len(atomic_numbers), 3))\n", + " conf_data = data['coords'][0]['conformers'][0]\n", + " for i, c in enumerate('xyz'):\n", + " if c in conf_data:\n", + " positions[:, i] = conf_data[c]\n", + " \n", + " # Build the object \n", + " return Atoms(numbers=atomic_numbers, positions=positions)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "02010c51-39a9-42e6-a4c8-f03d447267ff", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "atoms = load_molecule(molecule_name)" + ] + }, + { + "cell_type": "markdown", + "id": "9a42b230-c0c2-4512-9afb-57cea203c96e", + "metadata": {}, + "source": [ + "## Perform the Geometry Optimization\n", + "Build the ASE calculator then run QuasiNewton to a high tolerance" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "7073bdd7-9ee6-45bf-a401-93cfe122413a", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "if method not in mopac_methods:\n", + " calc = Psi4(method=method, basis=basis, num_threads=threads, memory='4096MB')\n", + "else:\n", + " calc = MOPAC(method=method, command='mopac PREFIX.mop > /dev/null')" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "ef903a43-5d6c-47fb-a500-837599c95f91", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Step[ FC] Time Energy fmax\n", + "*Force-consistent energies used in optimization.\n", + "BFGSLineSearch: 0[ 0] 13:34:20 3.054451* 39.6081\n", + "BFGSLineSearch: 1[ 1] 13:34:20 -2.442459* 1.4363\n", + "BFGSLineSearch: 2[ 3] 13:34:20 -2.504294* 0.3803\n", + "BFGSLineSearch: 3[ 5] 13:34:20 -2.506296* 0.0708\n", + "BFGSLineSearch: 4[ 6] 13:34:20 -2.506439* 0.0029\n", + "CPU times: user 35.5 ms, sys: 20.8 ms, total: 56.3 ms\n", + "Wall time: 342 ms\n" + ] + } + ], + "source": [ + "%%time\n", + "atoms.calc = calc\n", + "dyn = QuasiNewton(atoms)\n", + "with redirect_stderr(devnull):\n", + " dyn.run(fmax=0.01)" + ] + }, + { + "cell_type": "markdown", + "id": "bce1a800-943a-4627-b383-eff82e43a456", + "metadata": {}, + "source": [ + "Save the output file" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "a695054d-a768-466e-9771-54395a3c2b81", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "out_dir = Path('data') / 'exact'\n", + "out_dir.mkdir(exist_ok=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "16317d90-cb1d-4347-9eca-4ba3123bdf4b", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "write(out_dir / f'{run_name}.xyz', atoms)" + ] + }, + { + "cell_type": "markdown", + "id": "da5b9bdc-a0b1-4c0e-b2d9-42f79dfbac6a", + "metadata": {}, + "source": [ + "## Compute the Hessian using ASE\n", + "ASE has a built-in method which uses finite displacements" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "857e38e3-8b92-4246-8469-5ce6f381d56b", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "if Path('vib').is_dir():\n", + " shutil.rmtree('vib')" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "73b9b8bb-1d32-4e29-9380-95002bb1081e", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 26.8 ms, sys: 42.5 ms, total: 69.4 ms\n", + "Wall time: 782 ms\n" + ] + } + ], + "source": [ + "%%time\n", + "finite_diff_time = perf_counter()\n", + "vib = Vibrations(atoms)\n", + "vib.run()\n", + "finite_diff_time = perf_counter() - finite_diff_time" + ] + }, + { + "cell_type": "markdown", + "id": "497a7013-9ac6-484f-a5e3-d19e11224f4a", + "metadata": {}, + "source": [ + "Save the vibration data" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "588b0344-ad43-4a6b-b57b-03782327f1e7", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "vib_data = vib.get_vibrations()\n", + "with (out_dir / f'{run_name}-ase.json').open('w') as fp:\n", + " vib_data.write(fp)" + ] + }, + { + "cell_type": "markdown", + "id": "4711060e-aaee-4d64-ac26-0833965703ad", + "metadata": {}, + "source": [ + "Print the ZPE for reference" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "450b9a10-5c0b-434a-8b20-fedf5f1b1f48", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "0.4429860245936006" + ] + }, + "execution_count": 13, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "vib_data.get_zero_point_energy()" + ] + }, + { + "cell_type": "markdown", + "id": "47b7eea7-b7c6-4765-961d-7ebaf7332fe6", + "metadata": {}, + "source": [ + "## Repeat with Psi4's analytic derivatives\n", + "See if we get the same answer faster" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "da5a4aea-134d-4950-8dbd-df83338983a8", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "if isinstance(calc, Psi4):\n", + " # Compute\n", + " analytic_time = perf_counter()\n", + " calc.set_psi4(atoms)\n", + " hess = calc.psi4.hessian(f'{method}/{basis}')\n", + " analytic_time = perf_counter() - analytic_time\n", + "\n", + " # Convert to ASE format\n", + " analytic_hess = hess.to_array() * units.Hartree / units.Bohr / units.Bohr\n", + " vib_data = VibrationsData.from_2d(atoms, analytic_hess)\n", + " with (out_dir / f'{run_name}-psi4.json').open('w') as fp:\n", + " vib_data.write(fp)\n", + "else:\n", + " analytic_time = None" + ] + }, + { + "cell_type": "markdown", + "id": "74673a35-e2c9-43ac-a261-be03dfc61208", + "metadata": {}, + "source": [ + "Save the runtimes" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "id": "273b5116-06ec-4098-8b20-537d1f9d7e84", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "with (out_dir / f'{run_name}-times.json').open('w') as fp:\n", + " json.dump({\n", + " 'hostname': node(),\n", + " 'finite-diff': finite_diff_time,\n", + " 'analytic': analytic_time,\n", + " }, fp)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b24037ee-0ecc-4616-9fa5-f5941fb049d9", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.17" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/notebooks/proof-of-concept/1_compute-random-offsets.ipynb b/notebooks/1_explore-sampling-methods/0_random-directions-same-distance.ipynb similarity index 93% rename from notebooks/proof-of-concept/1_compute-random-offsets.ipynb rename to notebooks/1_explore-sampling-methods/0_random-directions-same-distance.ipynb index 8bde676..78fba34 100644 --- a/notebooks/proof-of-concept/1_compute-random-offsets.ipynb +++ b/notebooks/1_explore-sampling-methods/0_random-directions-same-distance.ipynb @@ -18,7 +18,7 @@ }, "outputs": [], "source": [ - "from ase.calculators.psi4 import Psi4\n", + "from jitterbug.utils import make_calculator\n", "from ase.io import write, read\n", "from ase.db import connect\n", "from ase import Atoms\n", @@ -69,7 +69,8 @@ "metadata": {}, "outputs": [], "source": [ - "run_name = f'{molecule_name}_{method}_{basis}'" + "run_name = Path(starting_geometry).name[:-4]\n", + "name, method, basis = run_name.split(\"_\")" ] }, { @@ -90,7 +91,7 @@ }, "outputs": [], "source": [ - "atoms = read(Path('data') / 'exact' / f'{run_name}.xyz')\n", + "atoms = read(starting_geometry)\n", "atoms" ] }, @@ -120,8 +121,8 @@ }, "outputs": [], "source": [ - "out_dir = Path('data') / 'approx'\n", - "out_dir.mkdir(exist_ok=True)" + "out_dir = Path('data') / 'random-dir-same-dist'\n", + "out_dir.mkdir(exist_ok=True, parents=True)" ] }, { @@ -133,7 +134,7 @@ }, "outputs": [], "source": [ - "db_path = out_dir / f'{run_name}-random-d={step_size:.2e}.db'" + "db_path = out_dir / f'{run_name}_d={step_size:.2e}.db'" ] }, { @@ -175,7 +176,7 @@ }, "outputs": [], "source": [ - "calc = Psi4(method=method, basis=basis, num_threads=threads, memory='4096MB')" + "calc = make_calculator(method, basis, threads=threads)" ] }, { @@ -271,7 +272,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.12" + "version": "3.9.17" } }, "nbformat": 4, diff --git a/notebooks/1_explore-sampling-methods/1_random-directions-variable-distance.ipynb b/notebooks/1_explore-sampling-methods/1_random-directions-variable-distance.ipynb new file mode 100644 index 0000000..846ab92 --- /dev/null +++ b/notebooks/1_explore-sampling-methods/1_random-directions-variable-distance.ipynb @@ -0,0 +1,344 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "8233267b-e98b-44be-b9aa-116d0e67a94b", + "metadata": {}, + "source": [ + "# Compute Energies of Random Offsets\n", + "Form a training set for approximate hessians by computing energies at many random displacements where we vary both direction and magnitude" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "c6a28419-6831-4197-8973-00c5591e19cb", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "from jitterbug.utils import make_calculator\n", + "from ase.io import write, read\n", + "from ase.db import connect\n", + "from ase import Atoms\n", + "from pathlib import Path\n", + "from tqdm import tqdm \n", + "import numpy as np\n", + "import os" + ] + }, + { + "cell_type": "markdown", + "id": "cec456a7-3c13-4b00-936a-abc31c898262", + "metadata": {}, + "source": [ + "Configuration" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "52252ee2-315c-48bb-8cba-07620e6e2faa", + "metadata": { + "tags": [ + "parameters" + ] + }, + "outputs": [], + "source": [ + "molecule_name = 'water'\n", + "method = 'hf'\n", + "basis = 'def2-svpd'\n", + "threads = min(os.cpu_count(), 12)\n", + "step_size: float = 0.01 # Perturbation amount, used as maximum L2 norm" + ] + }, + { + "cell_type": "markdown", + "id": "7010df09-73b2-4d58-be03-15a5f0d04b4c", + "metadata": {}, + "source": [ + "Derived" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "0b6794cd-477f-45a1-b96f-2332804ddb20", + "metadata": {}, + "outputs": [], + "source": [ + "run_name = Path(starting_geometry).name[:-4]\n", + "name, method, basis = run_name.split(\"_\")" + ] + }, + { + "cell_type": "markdown", + "id": "cf9ff792-6b5b-46ce-9a78-78912e372912", + "metadata": {}, + "source": [ + "## Load in the Relaxed Structure\n", + "We generated a relaxed structure in the previous notebook" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "ad9fd725-b1ba-4fec-ae41-959be0e540b3", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "Atoms(symbols='OH2', pbc=False, forces=..., calculator=SinglePointCalculator(...))" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "atoms = read(starting_geometry)\n", + "atoms" + ] + }, + { + "cell_type": "markdown", + "id": "2284056b-ddf2-4a3b-88ca-b1c6dc84a2d5", + "metadata": {}, + "source": [ + "## Compute many random energies\n", + "Compute $3N + 3N(3N+1)/2 + 1$ energies with displacements sampled [on the unit sphere](https://mathoverflow.net/questions/24688/efficiently-sampling-points-uniformly-from-the-surface-of-an-n-sphere). This is enough to fit the Jacobian and Hessian exactly plus a little more" + ] + }, + { + "cell_type": "markdown", + "id": "ad4c5d8e-96d4-4bb6-9bf2-6474d7563448", + "metadata": {}, + "source": [ + "Prepare the output directory" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "23502eea-0974-4248-8f19-e85447069c61", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "out_dir = Path('data') / 'random-dir-variable-dist'\n", + "out_dir.mkdir(exist_ok=True, parents=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "bf1366fc-d9a7-4a98-b9c9-cb3a0209b406", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "db_path = out_dir / f'{run_name}_d={step_size:.2e}.db'" + ] + }, + { + "cell_type": "markdown", + "id": "004158dc-3fe9-47a6-99dd-268aa69bb27b", + "metadata": {}, + "source": [ + "Add the relaxed geometry if needed" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "d4f21e81-5ec3-4877-a4d1-402077be2ee8", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "if not db_path.is_file():\n", + " with connect(db_path) as db:\n", + " db.write(atoms)" + ] + }, + { + "cell_type": "markdown", + "id": "56ebf431-75a0-44d5-8e18-43f2898d6dab", + "metadata": {}, + "source": [ + "Make the calculator" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "0915595d-133a-43df-84fc-4ff6a3b538ea", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Threads set to 12 by Python driver.\n" + ] + } + ], + "source": [ + "calc = make_calculator(method, basis, num_threads=threads)" + ] + }, + { + "cell_type": "markdown", + "id": "8e9e5ff2-3728-459b-b3d3-09acba0f71bc", + "metadata": {}, + "source": [ + "Generate the energies" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "e2a28593-2634-4bb7-ae5b-8f557937bda1", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Need to run 55 calculations for full accuracy.\n" + ] + } + ], + "source": [ + "n_atoms = len(atoms)\n", + "to_compute = 3 * n_atoms + 3 * n_atoms * (3 * n_atoms + 1) // 2 + 1\n", + "print(f'Need to run {to_compute} calculations for full accuracy.')" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "8bf40523-dcaa-4046-a9c6-74e35178e87f", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ +<<<<<<< HEAD:notebooks/1_explore-sampling-methods/1_random-directions-variable-distance.ipynb + "Already done 55. 0 left to do.\n" +======= + "Already done 1. 54 left to do.\n" +>>>>>>> Update with the newer model:notebooks/proof-of-concept/1_compute-random-offsets.ipynb + ] + } + ], + "source": [ + "with connect(db_path) as db:\n", + " done = len(db)\n", + "print(f'Already done {done}. {to_compute - done} left to do.')" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "a6fa1b33-defc-4b35-895d-052eb64453fb", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + " 0%| | 0/55 [00:00 list[tuple[int, ...]]:\n", + " \"\"\"Combine multiple perturbations into a single task\n", + " \n", + " Does them in a repeatable order and ensures that we do not \n", + " combine perturbations that act on the same atoms\n", + " \n", + " Args:\n", + " singles: List of all perturbations to combine. \n", + " Each entry contains a list of coordinates to perturb (1-indexed)\n", + " where the sign dictaes whether it is a positive or negative direction.\n", + " num_to_combine: Number of perturbations to combine into one task.\n", + " Some may be smaller than this number\n", + " seed: Random seed\n", + " Returns:\n", + " List of combined purtbations\n", + " \"\"\"\n", + " \n", + " # Start by shuffling\n", + " rng = np.random.default_rng(seed)\n", + " shuffled = singles.copy()\n", + " rng.shuffle(shuffled)\n", + " \n", + " # Combine them\n", + " output = []\n", + " while len(shuffled) > 0:\n", + " # Add to the new task until we reach the desired number\n", + " new_task = () # New perturbation vector\n", + " num_combined = 0 # Number of perturbations which were combined\n", + " new_inds = set() # Coordinates which are perturbed in this new vector\n", + " \n", + " while num_combined < num_to_combine: # Loop until we've merged enough\n", + " for i in range(len(shuffled)):\n", + " # Check if this new one contains only new atoms\n", + " if all(abs(d) not in new_inds for d in shuffled[i]):\n", + " # Add it to the new task\n", + " to_add = shuffled.pop(i)\n", + " num_combined += 1\n", + " new_inds.update(abs(d) for d in to_add)\n", + " new_task = new_task + to_add\n", + " break\n", + " else: \n", + " break # If we fail to find a perturbation with new coordinates, stop looking\n", + " \n", + " output.append(new_task)\n", + " \n", + " return output" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "31498d2e-63eb-4ecb-8223-27a3f157a8fe", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Combined 2 tasks into 1, reducing to 5184\n" + ] + } + ], + "source": [ + "if perturbs_per_evaluation > 1:\n", + " perturbations = combine_peturbations(perturbations, perturbs_per_evaluation)\n", + " print(f'Combined {perturbs_per_evaluation} tasks into 1, reducing to {len(perturbations)}')" + ] + }, + { + "cell_type": "markdown", + "id": "83964db7-8b15-4552-b9d3-d3ba4953db2c", + "metadata": {}, + "source": [ + "Make sure the same coordinate does not appear in the same task twice" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "97c0a040-68ee-448c-9879-b5a551fe9701", + "metadata": {}, + "outputs": [], + "source": [ + "for task in perturbations:\n", + " inds = [abs(i) for i in task]\n", + " assert len(inds) == len(set(inds))" + ] + }, + { + "cell_type": "markdown", + "id": "3dbfc92b-a561-4b8f-9fab-98b36029653e", + "metadata": {}, + "source": [ + "## Run the Perturbations" + ] + }, + { + "cell_type": "markdown", + "id": "ad4c5d8e-96d4-4bb6-9bf2-6474d7563448", + "metadata": {}, + "source": [ + "Prepare the output directory" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "23502eea-0974-4248-8f19-e85447069c61", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "out_dir = Path('data') / 'along-axes'\n", + "out_dir.mkdir(exist_ok=True, parents=True)" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "bf1366fc-d9a7-4a98-b9c9-cb3a0209b406", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Writing to data/along-axes/caffeine_pm7_None_d=5.00e-03-N=2.db\n" + ] + } + ], + "source": [ + "db_path = out_dir / f'{run_name}_d={step_size:.2e}-N={perturbs_per_evaluation}.db'\n", + "print(f'Writing to {db_path}')" + ] + }, + { + "cell_type": "markdown", + "id": "004158dc-3fe9-47a6-99dd-268aa69bb27b", + "metadata": {}, + "source": [ + "Add the relaxed geometry if needed" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "d4f21e81-5ec3-4877-a4d1-402077be2ee8", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "if not db_path.is_file():\n", + " with connect(db_path) as db:\n", + " db.write(atoms, name='initial')" + ] + }, + { + "cell_type": "markdown", + "id": "56ebf431-75a0-44d5-8e18-43f2898d6dab", + "metadata": {}, + "source": [ + "Make the calculator" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "0915595d-133a-43df-84fc-4ff6a3b538ea", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "calc = make_calculator(method, basis, num_threads=threads)" + ] + }, + { + "cell_type": "markdown", + "id": "8e9e5ff2-3728-459b-b3d3-09acba0f71bc", + "metadata": {}, + "source": [ + "Generate the energies" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "4f9ac37d-6c2f-4ece-bb8c-3d3eb7fbd8a1", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "We have finished 0 perturbations already. 5184 left to do.\n" + ] + } + ], + "source": [ + "with connect(db_path) as db:\n", + " num_done = len(db) - 1\n", + "print(f'We have finished {num_done} perturbations already. {len(perturbations) - num_done} left to do.')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a6fa1b33-defc-4b35-895d-052eb64453fb", + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "d-7-26+29+17: 100%|██████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████▋| 5178/5184 [11:50<00:01, 3.17it/s]" + ] + } + ], + "source": [ + "iterator = tqdm(perturbations[num_done:])\n", + "for perturb in iterator:\n", + " # Create the perturbation vector\n", + " disp = np.zeros((n_coords,))\n", + " for d in perturb:\n", + " disp[abs(d) - 1] = (1 if abs(d) > 0 else -1) * step_size\n", + " disp = disp.reshape((-1, 3))\n", + " \n", + " # Make the new atoms\n", + " new_atoms = atoms.copy()\n", + " new_atoms.positions += disp\n", + " \n", + " # Make the name for the computation\n", + " name = \"d\" + \"\".join(f'{\"+\" if d > 0 else \"-\"}{abs(d)-1}' for d in perturb)\n", + " iterator.set_description(name)\n", + " \n", + " # Compute the energy and store in the db\n", + " new_atoms.calc = calc\n", + " new_atoms.get_potential_energy()\n", + " with connect(db_path) as db:\n", + " db.write(new_atoms, name=name)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b0850be6-bd52-450e-991a-46a20649c98a", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.17" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/notebooks/1_explore-sampling-methods/README.md b/notebooks/1_explore-sampling-methods/README.md new file mode 100644 index 0000000..cb9114a --- /dev/null +++ b/notebooks/1_explore-sampling-methods/README.md @@ -0,0 +1,7 @@ +# Explore Sampling Methods + +Our approximate methods use a training set of molecular energies in slightly different conformations. +Each notebook in this directory implements a different strategy for sampling conformations. +All save ASE databases with the data into a different subdirectory of `data`, +with each db named after the input geometry and any sampling settings. +Terms in the database names are separated by underscores. diff --git a/notebooks/2_testing-fitting-strategies/0_fit-taylor-series.ipynb b/notebooks/2_testing-fitting-strategies/0_fit-taylor-series.ipynb new file mode 100644 index 0000000..b986b7f --- /dev/null +++ b/notebooks/2_testing-fitting-strategies/0_fit-taylor-series.ipynb @@ -0,0 +1,588 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "201346ec-3f5a-4235-b8ef-4a0051373865", + "metadata": {}, + "source": [ + "# Directly Fit the Terms of a Hessian\n", + "Fits every term of the Taylor expansion of the energy wrt to the displacement from equilibrium.\n", + "We assume that many parameters of the Hessian matrix are zero, and therefore that we can fit the Hessian matrix with a reduced number of points using [sparse linear regression](https://scikit-learn.org/stable/modules/linear_model.html#lasso)" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "ebbbc7f5-3007-420f-861a-9f65f84436be", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "from matplotlib import pyplot as plt\n", + "from jitterbug.model.linear import HarmonicModel\n", + "from sklearn.linear_model import LinearRegression, ElasticNetCV\n", + "from ase.vibrations import VibrationsData\n", + "from ase.db import connect\n", + "from pathlib import Path\n", + "from tqdm import tqdm\n", + "import numpy as np\n", + "import warnings" + ] + }, + { + "cell_type": "markdown", + "id": "85a147c1-2758-465b-bc54-dc373d73a0f3", + "metadata": {}, + "source": [ + "Configuration" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "99bd4c92-9a7b-4e88-ac45-dbf30fbfc9e0", + "metadata": { + "tags": [ + "parameters" + ] + }, + "outputs": [], + "source": [ + "db_path = '../1_explore-sampling-methods/data/random-dir-same-dist/caffeine_pm7_None_d=1.00e-02.db'\n", + "regressor = LinearRegression" + ] + }, + { + "cell_type": "markdown", + "id": "8505d400-8427-45b9-b626-3f9ca557d0c8", + "metadata": {}, + "source": [ + "Derived" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "a8be3c37-bf1f-4ba4-ba8f-afff6d6bed7d", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "run_name, sampling_options = Path(db_path).name[:-3].rsplit(\"_\", 1)\n", + "exact_path = Path('../data/exact/') / f'{run_name}-ase.json'" + ] + }, + { + "cell_type": "markdown", + "id": "de1f6aac-b93e-45a7-98e6-ffd5205916a6", + "metadata": {}, + "source": [ + "## Read in the Data\n", + "Get all computations for the desired calculation and the exact solution" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "797b96d8-050c-4bdf-9815-586cfb5bc311", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Loaded 3710 structures\n" + ] + } + ], + "source": [ + "with connect(db_path) as db:\n", + " data = [a.toatoms() for a in db.select('')]\n", + "print(f'Loaded {len(data)} structures')" + ] + }, + { + "cell_type": "markdown", + "id": "cb1a8e03-b045-49a4-95fd-61636a48fbad", + "metadata": {}, + "source": [ + "Read in the exact Hessian" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "7389208d-9323-492c-8fc5-d05a372206c6", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "with open(exact_path) as fp:\n", + " exact_vibs = VibrationsData.read(fp)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "a9965595-532c-4067-ba24-7620bd977007", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "exact_hess = exact_vibs.get_hessian_2d()\n", + "exact_zpe = exact_vibs.get_zero_point_energy()" + ] + }, + { + "cell_type": "markdown", + "id": "04c60da8-4a1d-4ae3-b45d-b77e71fd598f", + "metadata": {}, + "source": [ + "## Fit a Hessian with All Data\n", + "Fit a model which explains the energy data by fitting a Hessian matrix using compressed sensing (i.e., Lasso)." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "d6a7d756-37d3-44e0-b5e2-348d07c9d296", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "model = HarmonicModel(reference=data[0], regressor=regressor)\n", + "hess_model = model.train(data)" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "35baa4a3-5e0e-4067-92ea-f29b3c080477", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Trained a model with 2700 terms. 2700 are nonzero\n" + ] + } + ], + "source": [ + "print(f'Trained a model with {len(hess_model.coef_)} terms. {(np.abs(hess_model.coef_) > 1e-7).sum()} are nonzero')" + ] + }, + { + "cell_type": "markdown", + "id": "aa509659-701d-4001-8cc7-980c9d999976", + "metadata": {}, + "source": [ + "Compare the forces estimated at a zero displacement to the true value" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "70d80f87-9983-4bd5-a6ae-b9c966b0d838", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "actual_forces = data[0].get_forces()" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "f548b145-0aa8-47f7-802b-6b7232a74bd3", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "pred_forces = -hess_model.coef_[:actual_forces.size].reshape((-1, 3))" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "d7cd7762-6e12-4dcd-b564-67a33b18d9e0", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Maximum force: 3.88e+08 eV/Angstrom\n" + ] + } + ], + "source": [ + "print(f'Maximum force: {np.abs(pred_forces).max():.2e} eV/Angstrom')" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "425b77a9-7fd7-40da-af6f-eaed197c9ab6", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", + "\n", + "for ax, l, h in zip(axs, ['Actual', 'Estimated'], [actual_forces, pred_forces]):\n", + " ax.matshow(h, vmin=-0.05, vmax=0.05, aspect='auto', cmap='RdBu')\n", + "\n", + " ax.set_xticklabels([])\n", + " ax.set_yticklabels([])\n", + " \n", + " ax.set_title(l, fontsize=10)\n", + "\n", + "fig.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "id": "46a0f2f8-f863-4de3-bd97-97ebd92676d4", + "metadata": {}, + "source": [ + "Get the mean Hessian" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "00a10907-667a-413c-851d-d47f0eff092b", + "metadata": {}, + "outputs": [], + "source": [ + "approx_hessian = model.mean_hessian(hess_model)" + ] + }, + { + "cell_type": "markdown", + "id": "f4de2e78-00c2-427f-b9bd-eb3ca881564b", + "metadata": {}, + "source": [ + "Compare to exact answer" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "d48893fd-df0d-4fa8-bfbe-0d04b71fbf1a", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "array([[ 1.42193910e+01, 2.19101005e+01, -2.39586674e-04],\n", + " [ 2.19101005e+01, 7.86328494e+01, -3.46912831e-05],\n", + " [-2.39586674e-04, -3.46912831e-05, 2.52655314e+00]])" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "exact_hess[:3, :3]" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "id": "9b311dea-5744-4211-81cb-40aa1183301e", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "array([[-9.51409195e+08, -1.07310180e+09, -4.31182646e+08],\n", + " [-1.07310180e+09, 9.04030821e+08, -4.53419942e+07],\n", + " [-4.31182646e+08, -4.53419942e+07, 1.25376691e+08]])" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "approx_hessian[:3, :3]" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "id": "addd7bef-854a-4b9f-96e9-2aa01b652495", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", + "\n", + "for ax, l, h in zip(axs, ['Exact', 'Approximate'], [exact_hess, approx_hessian]):\n", + " ax.matshow(h, vmin=-100, vmax=100, cmap='RdBu')\n", + "\n", + " ax.set_xticklabels([])\n", + " ax.set_yticklabels([])\n", + " \n", + " ax.set_title(l, fontsize=10)\n", + "\n", + "fig.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "id": "b516bb4e-d27d-4ad6-ad4b-b873c81670ff", + "metadata": {}, + "source": [ + "Get the zero point energy" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "id": "abbbbfd6-7d17-4b93-880a-3352903b56c4", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "approx_vibs = VibrationsData.from_2d(data[0], approx_hessian)" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "id": "fdd80af3-8c18-40d8-b971-4a473bc91498", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "11471.629752113282" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "approx_vibs.get_zero_point_energy()" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "id": "6b1af348-4bc9-4ced-9a12-44b3e49abe9c", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "4.746888516975277" + ] + }, + "execution_count": 19, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "exact_zpe" + ] + }, + { + "cell_type": "markdown", + "id": "ab6a6645-bf0e-4ed7-874e-6a345063e0b5", + "metadata": {}, + "source": [ + "The two differ, but I'm not sure how important the difference is." + ] + }, + { + "cell_type": "markdown", + "id": "6489882c-acaf-4a07-bbe9-d643f7c5c882", + "metadata": {}, + "source": [ + "## Plot as a Function of Data\n", + "See what happens as we add more data to the training" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "bce41a81-6c88-4b0c-9d8d-0891d1832fd6", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Plotting at 16 steps: 5, 252, 499, 746, 993, ...\n" + ] + } + ], + "source": [ + "steps = np.linspace(5, len(data), 16, dtype=int)\n", + "print(f'Plotting at {len(steps)} steps: {\", \".join(map(str, steps[:5]))}, ...')" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "id": "fe39ce86-1806-4367-8c86-e3ef58f81f84", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 16/16 [00:20<00:00, 1.28s/it]\n" + ] + } + ], + "source": [ + "zpes = []\n", + "for count in tqdm(steps):\n", + " with warnings.catch_warnings():\n", + " warnings.simplefilter(\"ignore\")\n", + " hess_model = model.train(data[:count])\n", + " \n", + " approx_hessian = model.mean_hessian(hess_model)\n", + " approx_vibs = VibrationsData.from_2d(data[0], approx_hessian)\n", + " zpes.append(approx_vibs.get_zero_point_energy())" + ] + }, + { + "cell_type": "markdown", + "id": "c179c3ae-695f-44ad-b548-10002c4ff30b", + "metadata": {}, + "source": [ + "Plot it" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "1c6706a9-a27f-448f-81d4-957939bb2ca8", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, ax = plt.subplots(figsize=(3.5, 2))\n", + "\n", + "ax.plot(steps, zpes)\n", + "\n", + "ax.set_xlim([0, steps.max()])\n", + "ax.plot(ax.get_xlim(), [exact_zpe]*2, 'k--')\n", + "\n", + "ax.set_xlabel('Energies')\n", + "ax.set_ylabel('ZPE (eV)')\n", + "\n", + "fig.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "id": "e8788f74-c208-4939-aa9b-3bbdfd8310ee", + "metadata": {}, + "source": [ + "We consistently underestimate the ZPE. Is it because we have too few oscillators?" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "384af4b3-5eb3-4eac-b176-160f19944853", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.17" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/notebooks/2_testing-fitting-strategies/1_fit-forcefield-using-mbtr.ipynb b/notebooks/2_testing-fitting-strategies/1_fit-forcefield-using-mbtr.ipynb new file mode 100644 index 0000000..ffa3e2b --- /dev/null +++ b/notebooks/2_testing-fitting-strategies/1_fit-forcefield-using-mbtr.ipynb @@ -0,0 +1,756 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "201346ec-3f5a-4235-b8ef-4a0051373865", + "metadata": {}, + "source": [ + "# Generate Approximate Hessians\n", + "Like the previous notebook, fit an approximate model and use that to compute the Hessian. Instead of treating the Hessian parameters as separate, we try here to fit a forcefield using the data." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "ebbbc7f5-3007-420f-861a-9f65f84436be", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "from matplotlib import pyplot as plt\n", + "from jitterbug.model.mbtr import MBTREnergyModel, MBTRCalculator\n", + "from sklearn.model_selection import GridSearchCV\n", + "from sklearn.kernel_ridge import KernelRidge\n", + "from dscribe.descriptors import MBTR\n", + "from ase.vibrations import VibrationsData\n", + "from ase.db import connect\n", + "from pathlib import Path\n", + "from tqdm import tqdm\n", + "import numpy as np\n", + "import warnings" + ] + }, + { + "cell_type": "markdown", + "id": "85a147c1-2758-465b-bc54-dc373d73a0f3", + "metadata": {}, + "source": [ + "Configuration" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "99bd4c92-9a7b-4e88-ac45-dbf30fbfc9e0", + "metadata": { + "tags": [ + "parameters" + ] + }, + "outputs": [], + "source": [ + "db_path = '../1_explore-sampling-methods/data/along-axes/caffeine_pm7_None_d=5.00e-03-N=2.db'" + ] + }, + { + "cell_type": "markdown", + "id": "8505d400-8427-45b9-b626-3f9ca557d0c8", + "metadata": {}, + "source": [ + "Derived" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "a8be3c37-bf1f-4ba4-ba8f-afff6d6bed7d", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "run_name, sampling_options = Path(db_path).name[:-3].rsplit(\"_\", 1)\n", + "exact_path = Path('../data/exact/') / f'{run_name}-ase.json'\n", + "sampling_name = Path(db_path).parent.name\n", + "out_name = '_'.join([run_name, sampling_name, sampling_options])" + ] + }, + { + "cell_type": "markdown", + "id": "de1f6aac-b93e-45a7-98e6-ffd5205916a6", + "metadata": {}, + "source": [ + "## Read in the Data\n", + "Get all computations for the desired calculation and the exact solution" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "797b96d8-050c-4bdf-9815-586cfb5bc311", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Loaded 5185 structures\n" + ] + } + ], + "source": [ + "with connect(db_path) as db:\n", + " data = [a.toatoms() for a in db.select('')]\n", + "print(f'Loaded {len(data)} structures')" + ] + }, + { + "cell_type": "markdown", + "id": "cb1a8e03-b045-49a4-95fd-61636a48fbad", + "metadata": {}, + "source": [ + "Read in the exact Hessian" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "7389208d-9323-492c-8fc5-d05a372206c6", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "with open(exact_path) as fp:\n", + " exact_vibs = VibrationsData.read(fp)" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "a9965595-532c-4067-ba24-7620bd977007", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "exact_hess = exact_vibs.get_hessian_2d()\n", + "exact_zpe = exact_vibs.get_zero_point_energy()" + ] + }, + { + "cell_type": "markdown", + "id": "04c60da8-4a1d-4ae3-b45d-b77e71fd598f", + "metadata": {}, + "source": [ + "## Fit a Hessian with All Data\n", + "Fit a model which explains the energy data by fitting a Hessian matrix using compressed sensing (i.e., Lasso)." + ] + }, + { + "cell_type": "markdown", + "id": "fe72ad76-2772-4094-a9b7-065be9a356d4", + "metadata": {}, + "source": [ + "Make the MBTR calculator using half the available data" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "5a5b4a37-bd58-4855-bc3e-85d4258a25c8", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 3min 38s, sys: 9.7 s, total: 3min 48s\n", + "Wall time: 20.1 s\n" + ] + } + ], + "source": [ + "%%time\n", + "mbtr = MBTRCalculator(\n", + " model=GridSearchCV(\n", + " KernelRidge(kernel='rbf', alpha=1e-10), {\n", + " 'gamma': np.logspace(-5, 5, 32)\n", + " }),\n", + " descriptor=MBTR(\n", + " species=[\"H\", \"C\", \"N\", \"O\"],\n", + " geometry={\"function\": \"distance\"},\n", + " grid={\"min\": 0, \"max\": 6, \"n\": 64, \"sigma\": 0.05},\n", + " weighting={\"function\": \"exp\", \"scale\": 0.1, \"threshold\": 1e-3},\n", + " periodic=False,\n", + " )\n", + ")\n", + "with warnings.catch_warnings():\n", + " warnings.simplefilter('ignore')\n", + " mbtr.train(data[:len(data) // 2])" + ] + }, + { + "cell_type": "markdown", + "id": "503240dd-b52c-4111-a024-ec44766940e5", + "metadata": {}, + "source": [ + "Plot the model performance" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "c0038a85-5a70-4a4e-b830-c3c54e5a8efc", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "pred_energy= [mbtr.get_potential_energy(x) * 1000 for x in data[len(data) // 2:]]\n", + "true_energy = [x.get_potential_energy() * 1000 for x in data[len(data) // 2:]]" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "fba09717-7b2b-40a7-a6d3-543c40080d02", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "Text(0, 0.5, '$E-E_0$, True (meV)')" + ] + }, + "execution_count": 9, + "metadata": {}, + "output_type": "execute_result" + }, + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, ax = plt.subplots(figsize=(3.5, 3.5))\n", + "\n", + "base_energy = data[0].get_potential_energy() * 1000 # in meV\n", + "ax.scatter(np.subtract(pred_energy, base_energy), np.subtract(true_energy, base_energy), s=2)\n", + "\n", + "ax.set_xlim(ax.get_ylim())\n", + "ax.set_ylim(ax.get_ylim())\n", + "ax.plot(ax.get_xlim(), ax.get_xlim(), 'k--')\n", + "\n", + "ax.set_xlabel('$E-E_0$, ML (meV)')\n", + "ax.set_ylabel('$E-E_0$, True (meV)')" + ] + }, + { + "cell_type": "markdown", + "id": "71e8e883-2c4b-4929-a000-297233dabe96", + "metadata": {}, + "source": [ + "Build the ASE-compatible calculator" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "d6a7d756-37d3-44e0-b5e2-348d07c9d296", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 14min 25s, sys: 43.9 s, total: 15min 9s\n", + "Wall time: 1min 23s\n" + ] + } + ], + "source": [ + "%%time\n", + "model = MBTREnergyModel(reference=data[0], calc=mbtr)\n", + "with warnings.catch_warnings():\n", + " warnings.simplefilter(\"ignore\")\n", + " hess_model = model.train(data)" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "372a4089-88cb-47ae-a917-190bc26287ff", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'gamma': 9.284145445194744e-05}" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "hess_model.parameters['model'].best_params_" + ] + }, + { + "cell_type": "markdown", + "id": "aa509659-701d-4001-8cc7-980c9d999976", + "metadata": {}, + "source": [ + "Compare the forces estimated at a zero displacement to the true value" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "70d80f87-9983-4bd5-a6ae-b9c966b0d838", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "actual_forces = data[0].get_forces()" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "id": "f548b145-0aa8-47f7-802b-6b7232a74bd3", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "pred_forces = hess_model.get_forces(data[0])" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "id": "d7cd7762-6e12-4dcd-b564-67a33b18d9e0", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Maximum force: 1.51e-02 eV/Angstrom\n" + ] + } + ], + "source": [ + "print(f'Maximum force: {np.abs(pred_forces).max():.2e} eV/Angstrom')" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "id": "425b77a9-7fd7-40da-af6f-eaed197c9ab6", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", + "\n", + "for ax, l, h in zip(axs, ['Actual', 'Estimated'], [actual_forces, pred_forces]):\n", + " ax.matshow(h, vmin=-0.05, vmax=0.05, aspect='auto', cmap='RdBu')\n", + "\n", + " ax.set_xticklabels([])\n", + " ax.set_yticklabels([])\n", + " \n", + " ax.set_title(l, fontsize=10)\n", + "\n", + "fig.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "id": "46a0f2f8-f863-4de3-bd97-97ebd92676d4", + "metadata": {}, + "source": [ + "Get the mean Hessian" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "id": "00a10907-667a-413c-851d-d47f0eff092b", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CPU times: user 4min 8s, sys: 3.23 s, total: 4min 12s\n", + "Wall time: 1min 24s\n" + ] + } + ], + "source": [ + "%%time\n", + "approx_hessian = model.mean_hessian(hess_model)" + ] + }, + { + "cell_type": "markdown", + "id": "f4de2e78-00c2-427f-b9bd-eb3ca881564b", + "metadata": {}, + "source": [ + "Compare to exact answer" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "id": "d48893fd-df0d-4fa8-bfbe-0d04b71fbf1a", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "array([[ 1.42193910e+01, 2.19101005e+01, -2.39586674e-04],\n", + " [ 2.19101005e+01, 7.86328494e+01, -3.46912831e-05],\n", + " [-2.39586674e-04, -3.46912831e-05, 2.52655314e+00]])" + ] + }, + "execution_count": 17, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "exact_hess[:3, :3]" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "id": "9b311dea-5744-4211-81cb-40aa1183301e", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "array([[ 1.50773132e+01, 2.24398727e+01, 4.01418338e-03],\n", + " [ 2.24398727e+01, 8.10175928e+01, -5.86781535e-03],\n", + " [ 4.01418338e-03, -5.86781535e-03, 2.09022244e+00]])" + ] + }, + "execution_count": 18, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "approx_hessian[:3, :3]" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "id": "addd7bef-854a-4b9f-96e9-2aa01b652495", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", + "\n", + "for ax, l, h in zip(axs, ['Exact', 'Approximate'], [exact_hess, approx_hessian]):\n", + " ax.matshow(h, vmin=-100, vmax=100, cmap='RdBu')\n", + "\n", + " ax.set_xticklabels([])\n", + " ax.set_yticklabels([])\n", + " \n", + " ax.set_title(l, fontsize=10)\n", + "\n", + "fig.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "id": "b516bb4e-d27d-4ad6-ad4b-b873c81670ff", + "metadata": {}, + "source": [ + "Get the zero point energy" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "id": "abbbbfd6-7d17-4b93-880a-3352903b56c4", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "approx_vibs = VibrationsData.from_2d(data[0], approx_hessian)" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "id": "fdd80af3-8c18-40d8-b971-4a473bc91498", + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "4.684709110728037" + ] + }, + "execution_count": 21, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "approx_vibs.get_zero_point_energy()" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "id": "6b1af348-4bc9-4ced-9a12-44b3e49abe9c", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "4.746888516975277" + ] + }, + "execution_count": 22, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "exact_zpe" + ] + }, + { + "cell_type": "markdown", + "id": "ab6a6645-bf0e-4ed7-874e-6a345063e0b5", + "metadata": {}, + "source": [ + "The two differ, but I'm not sure how important the difference is." + ] + }, + { + "cell_type": "markdown", + "id": "29a44b3d-cd3e-44af-9bc2-3e0164b22a38", + "metadata": {}, + "source": [ + "Save it to disk" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "id": "40fd3d44-df72-4b9d-b7b0-f09fabe74c0d", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "out_dir = Path('data/mbtr')\n", + "out_dir.mkdir(exist_ok=True, parents=True)\n", + "with open(f'data/mbtr/{out_name}.json', 'w') as fp:\n", + " approx_vibs.write(fp)" + ] + }, + { + "cell_type": "markdown", + "id": "6489882c-acaf-4a07-bbe9-d643f7c5c882", + "metadata": {}, + "source": [ + "## Plot as a Function of Data\n", + "See what happens as we add more data to the training" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "id": "bce41a81-6c88-4b0c-9d8d-0891d1832fd6", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Plotting at 16 steps: 5, 350, 695, 1041, 1386, ...\n" + ] + } + ], + "source": [ + "steps = np.linspace(5, len(data), 16, dtype=int)\n", + "print(f'Plotting at {len(steps)} steps: {\", \".join(map(str, steps[:5]))}, ...')" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "id": "fe39ce86-1806-4367-8c86-e3ef58f81f84", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████| 16/16 [18:07<00:00, 67.94s/it]\n" + ] + } + ], + "source": [ + "zpes = []\n", + "for count in tqdm(steps):\n", + " with warnings.catch_warnings():\n", + " warnings.simplefilter(\"ignore\")\n", + " hess_model = model.train(data[:count])\n", + " \n", + " approx_hessian = model.mean_hessian(hess_model)\n", + " approx_vibs = VibrationsData.from_2d(data[0], approx_hessian)\n", + " zpes.append(approx_vibs.get_zero_point_energy())" + ] + }, + { + "cell_type": "markdown", + "id": "c179c3ae-695f-44ad-b548-10002c4ff30b", + "metadata": {}, + "source": [ + "Plot it" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "id": "1c6706a9-a27f-448f-81d4-957939bb2ca8", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, ax = plt.subplots(figsize=(3.5, 2))\n", + "\n", + "ax.plot(steps, zpes)\n", + "\n", + "ax.set_xlim([0, steps.max()])\n", + "ax.plot(ax.get_xlim(), [exact_zpe]*2, 'k--')\n", + "\n", + "ax.set_xlabel('Energies')\n", + "ax.set_ylabel('ZPE (eV)')\n", + "\n", + "fig.tight_layout()" + ] + }, + { + "cell_type": "markdown", + "id": "e8788f74-c208-4939-aa9b-3bbdfd8310ee", + "metadata": {}, + "source": [ + "We consistently underestimate the ZPE. Is it because we have too few oscillators?\n", + "\n", + "TODO: \n", + "- Save this data so we can compare it in a later notebook" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "384af4b3-5eb3-4eac-b176-160f19944853", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.17" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/notebooks/2_testing-fitting-strategies/README.md b/notebooks/2_testing-fitting-strategies/README.md new file mode 100644 index 0000000..b5e8ad6 --- /dev/null +++ b/notebooks/2_testing-fitting-strategies/README.md @@ -0,0 +1,8 @@ +# Exploring Fitting Strategies + +Explore strategies for constructing an approximate Hessian given the training data +produced from [one of our sampling strategies](../1_explore-sampling-methods/). +Each notebook writes data to a separate subdirectory with at least one ASE VibrationData +object in JSON format named after the molecule being studied, the accuracy level, +and the source of the sampling data. + diff --git a/notebooks/3_exact_answer_sensitivity/1_step_size.ipynb b/notebooks/3_exact_answer_sensitivity/1_step_size.ipynb new file mode 100644 index 0000000..600dd59 --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/1_step_size.ipynb @@ -0,0 +1,475 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "4bdf2dd5-2160-4343-97c8-c140b028bc6f", + "metadata": {}, + "source": [ + "# Get the Exact Answer\n", + "Start off by computing the exact Hessian to use a reference point. \n", + "First relax the structure then compute the Hessians using [ase's Vibrations module](https://databases.fysik.dtu.dk/ase/ase/vibrations/modes.html), which will compute them numerically using central derivatives" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "06732ce7-a249-448d-8b77-bd7974f83c59", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "from ase.thermochemistry import IdealGasThermo\n", + "from ase.vibrations import VibrationsData, Vibrations\n", + "from ase.calculators.mopac import MOPAC\n", + "from ase.calculators.psi4 import Psi4\n", + "from ase.optimize import QuasiNewton\n", + "from ase import Atoms, units\n", + "from ase.io import write\n", + "from time import perf_counter\n", + "from platform import node\n", + "from pathlib import Path\n", + "import numpy as np\n", + "import shutil\n", + "import json\n", + "import os" + ] + }, + { + "cell_type": "markdown", + "id": "70e35fde-8d07-46e2-86e7-642a201a8c4a", + "metadata": {}, + "source": [ + "Configuration" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "1abbc967-a788-4a2d-8342-6a88c75cebec", + "metadata": { + "tags": [ + "parameters" + ] + }, + "outputs": [], + "source": [ + "molecule_name = 'water'\n", + "run_analytic = True\n", + "deltas = [0.0005, 0.002, 0.005, 0.008, 0.01, 0.012, 0.02, 0.05]\n", + "fmax = .01\n", + "#method = 'ccsd(t)'\n", + "#basis = 'cc-pvdz'\n", + "levels = [\n", + " ['hf', 'def2-svpd'], \n", + " ['hf', '6-31g*'],\n", + " ['b3lyp','6-31g*'],\n", + " ['b3lyp','cc-pvtz'],\n", + " ['wb97x-d','cc-pvtz'], \n", + " ['m062x', 'cc-pvtz'],\n", + " ['ccsd(t)','cc-pvdz']]\n", + "method = levels[6][0]\n", + "basis = levels[6][1]\n", + "mopac_methods=['pm6', 'pm7']\n", + "#molecule_name = 'water'\n", + "#method = 'pm7'\n", + "#mopac_methods = ['pm7'] # Use MOPAC for these methods\n", + "#basis = None # Set to None for MOPAC methods\n", + "threads = min(os.cpu_count(), 12)\n", + "#assert (method in mopac_methods) == (basis is None), 'Use a basis of None for MOPAC computations'" + ] + }, + { + "cell_type": "markdown", + "id": "748e04a6-dd84-4142-aa0d-7bd543346d79", + "metadata": {}, + "source": [ + "Derived" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "aeebbc77-70e4-4709-90a0-b9aaf54d4cd9", + "metadata": {}, + "outputs": [], + "source": [ + "run_name = f'{molecule_name}_{method}_{basis}'" + ] + }, + { + "cell_type": "markdown", + "id": "026bbc46-d5e6-4b67-a9a4-aa0cd86f9ad2", + "metadata": {}, + "source": [ + "## Load in Target Molecule\n", + "We have it in a JSON file from PubChem" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "d52bd814-a353-467f-99a6-02201a64416e", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "def load_molecule(name: str) -> Atoms:\n", + " \"\"\"Load a molecule from a PubChem JSON file\n", + " \n", + " Args:\n", + " name: Name of the molecule\n", + " Returns:\n", + " ASE Atoms object\n", + " \"\"\"\n", + " \n", + " # Get the compound data\n", + " with open(f'../data/structures/{name}.json') as fp:\n", + " data = json.load(fp)\n", + " data = data['PC_Compounds'][0]\n", + " \n", + " # Extract data from the JSON\n", + " atomic_numbers = data['atoms']['element']\n", + " positions = np.zeros((len(atomic_numbers), 3))\n", + " conf_data = data['coords'][0]['conformers'][0]\n", + " for i, c in enumerate('xyz'):\n", + " if c in conf_data:\n", + " positions[:, i] = conf_data[c]\n", + " \n", + " # Build the object \n", + " return Atoms(numbers=atomic_numbers, positions=positions)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "02010c51-39a9-42e6-a4c8-f03d447267ff", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "atoms = load_molecule(molecule_name)" + ] + }, + { + "cell_type": "markdown", + "id": "9a42b230-c0c2-4512-9afb-57cea203c96e", + "metadata": {}, + "source": [ + "## Perform the Geometry Optimization\n", + "Build the ASE calculator then run QuasiNewton to a high tolerance" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "7073bdd7-9ee6-45bf-a401-93cfe122413a", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "ename": "KeyboardInterrupt", + "evalue": "", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mKeyboardInterrupt\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[6], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m method \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m mopac_methods:\n\u001b[0;32m----> 2\u001b[0m calc \u001b[38;5;241m=\u001b[39m \u001b[43mPsi4\u001b[49m\u001b[43m(\u001b[49m\u001b[43mmethod\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mmethod\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mbasis\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mbasis\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mnum_threads\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43mthreads\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmemory\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43m4096MB\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m)\u001b[49m\n\u001b[1;32m 3\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 4\u001b[0m calc \u001b[38;5;241m=\u001b[39m MOPAC(method\u001b[38;5;241m=\u001b[39mmethod, command\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mmopac PREFIX.mop > /dev/null\u001b[39m\u001b[38;5;124m'\u001b[39m)\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/ase/calculators/psi4.py:43\u001b[0m, in \u001b[0;36mPsi4.__init__\u001b[0;34m(self, restart, ignore_bad_restart, label, atoms, command, **kwargs)\u001b[0m\n\u001b[1;32m 37\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21m__init__\u001b[39m(\u001b[38;5;28mself\u001b[39m, restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m, ignore_bad_restart\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mFalse\u001b[39;00m,\n\u001b[1;32m 38\u001b[0m label\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mpsi4-calc\u001b[39m\u001b[38;5;124m'\u001b[39m, atoms\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m, command\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m,\n\u001b[1;32m 39\u001b[0m \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs):\n\u001b[1;32m 40\u001b[0m Calculator\u001b[38;5;241m.\u001b[39m\u001b[38;5;21m__init__\u001b[39m(\u001b[38;5;28mself\u001b[39m, restart\u001b[38;5;241m=\u001b[39mrestart,\n\u001b[1;32m 41\u001b[0m ignore_bad_restart\u001b[38;5;241m=\u001b[39mignore_bad_restart, label\u001b[38;5;241m=\u001b[39mlabel,\n\u001b[1;32m 42\u001b[0m atoms\u001b[38;5;241m=\u001b[39matoms, command\u001b[38;5;241m=\u001b[39mcommand, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mkwargs)\n\u001b[0;32m---> 43\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\n\u001b[1;32m 44\u001b[0m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mpsi4 \u001b[38;5;241m=\u001b[39m psi4\n\u001b[1;32m 45\u001b[0m \u001b[38;5;66;03m# perform initial setup of psi4 python API\u001b[39;00m\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/__init__.py:90\u001b[0m\n\u001b[1;32m 87\u001b[0m atexit\u001b[38;5;241m.\u001b[39mregister(core\u001b[38;5;241m.\u001b[39mfinalize)\n\u001b[1;32m 89\u001b[0m \u001b[38;5;66;03m# Make official plugins accessible in input\u001b[39;00m\n\u001b[0;32m---> 90\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m endorsed_plugins\n\u001b[1;32m 92\u001b[0m \u001b[38;5;66;03m# Manage threads. Must be after endorsed plugins, honestly.\u001b[39;00m\n\u001b[1;32m 93\u001b[0m core\u001b[38;5;241m.\u001b[39mset_num_threads(\u001b[38;5;241m1\u001b[39m, quiet\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m)\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/__init__.py:46\u001b[0m\n\u001b[1;32m 43\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m psifiles \u001b[38;5;28;01mas\u001b[39;00m psif\n\u001b[1;32m 45\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mipi_broker\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m ipi_broker\n\u001b[0;32m---> 46\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mmolutil\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[1;32m 47\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01minputparser\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m process_input\n\u001b[1;32m 48\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mp4util\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mutil\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/molutil.py:36\u001b[0m\n\u001b[1;32m 33\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mqcelemental\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m \u001b[38;5;21;01mqcel\u001b[39;00m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m core\n\u001b[0;32m---> 36\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mp4util\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m temp_circular_import_blocker\n\u001b[1;32m 37\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m qcdb\n\u001b[1;32m 38\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mp4util\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mexceptions\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/p4util/__init__.py:35\u001b[0m\n\u001b[1;32m 33\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mexceptions\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[1;32m 34\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mfchk\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[0;32m---> 35\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mfcidump\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[1;32m 36\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01minpsight\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[1;32m 37\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mnumpy_helper\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/p4util/fcidump.py:43\u001b[0m\n\u001b[1;32m 41\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m psifiles \u001b[38;5;28;01mas\u001b[39;00m psif\n\u001b[1;32m 42\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mp4util\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mtesting\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m compare_integers, compare_values, compare_recursive\n\u001b[0;32m---> 43\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mprocrouting\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mproc_util\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m check_iwl_file_from_scf_type\n\u001b[1;32m 45\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m core\n\u001b[1;32m 46\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mexceptions\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m ValidationError, TestComparisonError\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/__init__.py:29\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;66;03m# @BEGIN LICENSE\u001b[39;00m\n\u001b[1;32m 3\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 26\u001b[0m \u001b[38;5;66;03m# @END LICENSE\u001b[39;00m\n\u001b[1;32m 27\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[0;32m---> 29\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mproc_table\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m procedures, hooks, energy_only_methods, integrated_basis_methods\n\u001b[1;32m 30\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mproc\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m scf_helper, scf_wavefunction_factory\n\u001b[1;32m 31\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mempirical_dispersion\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m EmpiricalDispersion\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/proc_table.py:34\u001b[0m\n\u001b[1;32m 28\u001b[0m \u001b[38;5;124;03m\"\"\"Module with a *procedures* dictionary specifying available quantum\u001b[39;00m\n\u001b[1;32m 29\u001b[0m \u001b[38;5;124;03mchemical methods.\u001b[39;00m\n\u001b[1;32m 30\u001b[0m \u001b[38;5;124;03m\"\"\"\u001b[39;00m\n\u001b[1;32m 32\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mqcelemental\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mutil\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m which\n\u001b[0;32m---> 34\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m sapt\n\u001b[1;32m 35\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m proc\n\u001b[1;32m 36\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m interface_cfour\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/sapt/__init__.py:29\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;66;03m# @BEGIN LICENSE\u001b[39;00m\n\u001b[1;32m 3\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 26\u001b[0m \u001b[38;5;66;03m# @END LICENSE\u001b[39;00m\n\u001b[1;32m 27\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[0;32m---> 29\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01msapt_proc\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m run_sapt_dft, sapt_dft, run_sf_sapt\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/sapt/sapt_proc.py:36\u001b[0m\n\u001b[1;32m 34\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mp4util\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mexceptions\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mmolutil\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[0;32m---> 36\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mprocrouting\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mproc\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m scf_helper\n\u001b[1;32m 37\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mprocrouting\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m proc_util\n\u001b[1;32m 39\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m sapt_jk_terms\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/proc.py:58\u001b[0m\n\u001b[1;32m 56\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mproc_data\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m method_algorithm_type\n\u001b[1;32m 57\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mroa\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m run_roa\n\u001b[0;32m---> 58\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m proc_util\n\u001b[1;32m 59\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m empirical_dispersion\n\u001b[1;32m 60\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m dft\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/proc_util.py:37\u001b[0m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m p4util\n\u001b[1;32m 36\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mp4util\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mexceptions\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n\u001b[0;32m---> 37\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mprocrouting\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdft\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m functionals, build_superfunctional_from_dictionary\n\u001b[1;32m 38\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mprocrouting\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01msapt\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m fisapt_proc\n\u001b[1;32m 41\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mscf_set_reference_local\u001b[39m(name, is_dft\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mFalse\u001b[39;00m):\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/dft/__init__.py:29\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;66;03m# @BEGIN LICENSE\u001b[39;00m\n\u001b[1;32m 3\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 26\u001b[0m \u001b[38;5;66;03m# @END LICENSE\u001b[39;00m\n\u001b[1;32m 27\u001b[0m \u001b[38;5;66;03m#\u001b[39;00m\n\u001b[0;32m---> 29\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01msuperfunctionals\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m build_superfunctional\n\u001b[1;32m 30\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdft_builder\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m build_superfunctional_from_dictionary, dashcoeff_supplement, functionals\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/dft/superfunctionals.py:37\u001b[0m\n\u001b[1;32m 35\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m core\n\u001b[1;32m 36\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01mpsi4\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mdriver\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mp4util\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mexceptions\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m ValidationError\n\u001b[0;32m---> 37\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01m.\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m dft_builder\n\u001b[1;32m 40\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mbuild_superfunctional\u001b[39m(name, restricted, npoints\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mNone\u001b[39;00m, deriv\u001b[38;5;241m=\u001b[39m\u001b[38;5;241m1\u001b[39m):\n\u001b[1;32m 41\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m npoints \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n", + "File \u001b[0;32m/lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/lib/python3.10/site-packages/psi4/driver/procrouting/dft/dft_builder.py:156\u001b[0m\n\u001b[1;32m 153\u001b[0m \u001b[38;5;66;03m# if not, build it from dashparam logic if possible\u001b[39;00m\n\u001b[1;32m 154\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 155\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m dispersion_functional \u001b[38;5;129;01min\u001b[39;00m dashcoeff[resolved_dispersion_level][\u001b[38;5;124m'\u001b[39m\u001b[38;5;124mdefinitions\u001b[39m\u001b[38;5;124m'\u001b[39m]:\n\u001b[0;32m--> 156\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[43mdispersion_functional\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mlower\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m \u001b[38;5;129;01min\u001b[39;00m functional_aliases:\n\u001b[1;32m 157\u001b[0m func \u001b[38;5;241m=\u001b[39m copy\u001b[38;5;241m.\u001b[39mdeepcopy(dict_functionals[functional_name])\n\u001b[1;32m 158\u001b[0m func[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mname\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m+\u001b[39m\u001b[38;5;241m=\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m-\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;241m+\u001b[39m resolved_dispersion_level\n", + "\u001b[0;31mKeyboardInterrupt\u001b[0m: " + ] + } + ], + "source": [ + "if method not in mopac_methods:\n", + " calc = Psi4(method=method, basis=basis, num_threads=threads, memory='4096MB')\n", + "else:\n", + " calc = MOPAC(method=method, command='mopac PREFIX.mop > /dev/null')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ef903a43-5d6c-47fb-a500-837599c95f91", + "metadata": {}, + "outputs": [], + "source": [ + "%%time\n", + "atoms.calc = calc\n", + "dyn = QuasiNewton(atoms)\n", + "dyn.run(fmax=fmax)" + ] + }, + { + "cell_type": "markdown", + "id": "bce1a800-943a-4627-b383-eff82e43a456", + "metadata": {}, + "source": [ + "Save the output file" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a695054d-a768-466e-9771-54395a3c2b81", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "out_dir = Path('../data') / 'exact'\n", + "out_dir.mkdir(exist_ok=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "16317d90-cb1d-4347-9eca-4ba3123bdf4b", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "write(out_dir / f'{run_name}.xyz', atoms)" + ] + }, + { + "cell_type": "markdown", + "id": "da5b9bdc-a0b1-4c0e-b2d9-42f79dfbac6a", + "metadata": {}, + "source": [ + "## Compute the Hessian using ASE\n", + "ASE has a built-in method which uses finite displacements" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "857e38e3-8b92-4246-8469-5ce6f381d56b", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "73b9b8bb-1d32-4e29-9380-95002bb1081e", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "for delta in deltas:\n", + " if Path('vib').is_dir():\n", + " shutil.rmtree('vib')\n", + " finite_diff_time = perf_counter()\n", + " vib = Vibrations(atoms, delta=delta)\n", + " vib.run()\n", + " finite_diff_time = perf_counter() - finite_diff_time\n", + " vib_data = vib.get_vibrations()\n", + " with (out_dir / f'{run_name}-{delta}-ase.json').open('w') as fp:\n", + " vib_data.write(fp)\n", + " vib_data.get_zero_point_energy()" + ] + }, + { + "cell_type": "markdown", + "id": "497a7013-9ac6-484f-a5e3-d19e11224f4a", + "metadata": {}, + "source": [ + "Save the vibration data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "588b0344-ad43-4a6b-b57b-03782327f1e7", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "id": "4711060e-aaee-4d64-ac26-0833965703ad", + "metadata": {}, + "source": [ + "Print the ZPE for reference" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "450b9a10-5c0b-434a-8b20-fedf5f1b1f48", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "markdown", + "id": "47b7eea7-b7c6-4765-961d-7ebaf7332fe6", + "metadata": {}, + "source": [ + "## Repeat with Psi4's analytic derivatives\n", + "See if we get the same answer faster" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "577cd427-7829-4f7b-8457-a6c709c3ea80", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "if isinstance(calc, Psi4) and run_analytic:\n", + " for level in levels:\n", + " print(out_dir)\n", + " method, basis = level\n", + " run_name = f'{molecule_name}_{method}_{basis}'\n", + " ## Compute\n", + " # # Get the compound data\n", + " #with open(f'../data/structures/{molecule_name}.json') as fp:\n", + " # data = json.load(fp)\n", + " #data = data['PC_Compounds'][0]\n", + " #\n", + " ## Extract data from the JSON\n", + " #atomic_numbers = data['atoms']['element']\n", + " #positions = np.zeros((len(atomic_numbers), 3))\n", + " #conf_data = data['coords'][0]['conformers'][0]\n", + " #for i, c in enumerate('xyz'):\n", + " # if c in conf_data:\n", + " # positions[:, i] = conf_data[c]\n", + " \n", + " # Build the object \n", + " calc = Psi4(method=method, basis=basis, num_threads=threads, memory='4096MB')\n", + " atoms.calc = calc\n", + " dyn = QuasiNewton(atoms)\n", + " dyn.run(fmax=0.01)\n", + " atoms = Atoms(numbers=atomic_numbers, positions=positions)\n", + " calc.set_psi4(atoms)\n", + " hess = calc.psi4.hessian(f'{method}/{basis}')\n", + " # Convert to ASE format\n", + " analytic_hess = hess.to_array() * units.Hartree / units.Bohr / units.Bohr\n", + " vib_data = VibrationsData.from_2d(atoms, analytic_hess)\n", + " with (out_dir / f'{run_name}-analytic.json').open('w') as fp:\n", + " vib_data.write(fp)\n", + " # with (out_dir / f'{run_name}-times.json').open('w') as fp:\n", + " # json.dump({\n", + " # 'hostname': node(),\n", + " # 'finite-diff': finite_diff_time,\n", + " # 'analytic': analytic_time,\n", + " # }, fp)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "273b5116-06ec-4098-8b20-537d1f9d7e84", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "with (out_dir / f'{run_name}-times.json').open('w') as fp:\n", + " json.dump({\n", + " 'hostname': node(),\n", + " 'finite-diff': finite_diff_time,\n", + " 'analytic': analytic_time,\n", + " }, fp)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0d611176-e94d-44de-a57b-6750625463a1", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9e9422b7-a62d-49b7-af4a-b433d24804ae", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b5053fa4-e301-472a-8982-1b02c7727d90", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8a767054-2b20-4a87-8f51-5e715d71d539", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b24037ee-0ecc-4616-9fa5-f5941fb049d9", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.12" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/notebooks/3_exact_answer_sensitivity/2_compare_steps.ipynb b/notebooks/3_exact_answer_sensitivity/2_compare_steps.ipynb new file mode 100644 index 0000000..e91d536 --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/2_compare_steps.ipynb @@ -0,0 +1,816 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "4bdf2dd5-2160-4343-97c8-c140b028bc6f", + "metadata": {}, + "source": [ + "# Get the Exact Answer\n", + "Start off by computing the exact Hessian to use a reference point. \n", + "First relax the structure then compute the Hessians using [ase's Vibrations module](https://databases.fysik.dtu.dk/ase/ase/vibrations/modes.html), which will compute them numerically using central derivatives" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "06732ce7-a249-448d-8b77-bd7974f83c59", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "from ase.thermochemistry import IdealGasThermo\n", + "from ase.vibrations import VibrationsData, Vibrations\n", + "from ase import Atoms, units\n", + "from ase.io import write\n", + "from time import perf_counter\n", + "from platform import node\n", + "from pathlib import Path\n", + "from matplotlib import pyplot as plt\n", + "import seaborn as sns\n", + "import numpy as np\n", + "import shutil\n", + "import json\n", + "import os" + ] + }, + { + "cell_type": "markdown", + "id": "70e35fde-8d07-46e2-86e7-642a201a8c4a", + "metadata": {}, + "source": [ + "## Configure" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "1abbc967-a788-4a2d-8342-6a88c75cebec", + "metadata": { + "tags": [ + "parameters" + ] + }, + "outputs": [], + "source": [ + "molecule_name = 'water'\n", + "deltas = [.0005, .001, 0.005, 0.008, 0.01, 0.012, 0.02, 0.05, .1, .2]\n", + "deltas = [0.0005, 0.002, 0.005, 0.008, 0.01, 0.012, 0.02, 0.05]\n", + "levels = [['hf', 'def2-svpd'],['hf','6-31g*'],['b3lyp','6-31g*'],['b3lyp','cc-pvtz'],['m062x', 'cc-pvtz'],['wb97x-d','cc-pvtz'],['ccsd(t)','cc-pvdz']]\n", + "threads = min(os.cpu_count(), 12)\n", + "prefix = '/home/elliott/Packages/faster-molecular-hessians/notebooks'" + ] + }, + { + "cell_type": "markdown", + "id": "748e04a6-dd84-4142-aa0d-7bd543346d79", + "metadata": {}, + "source": [ + "## Load in Target Hessians\n", + "We have it in a JSON file from PubChem" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "20079c53", + "metadata": {}, + "outputs": [], + "source": [ + "def load_hessian(name: str) -> VibrationsData:\n", + " \"\"\"Load a molecule from a PubChem JSON file\n", + " \n", + " Args:\n", + " name: Name of the molecule\n", + " Returns:\n", + " ASE Atoms object\n", + " \"\"\"\n", + " \n", + " # Get the compound data\n", + " with open(f'{prefix}/data/exact/{name}.json') as fp:\n", + " exact_vibs = VibrationsData.read(fp)\n", + " \n", + " # Build the object \n", + " return exact_vibs" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "aeebbc77-70e4-4709-90a0-b9aaf54d4cd9", + "metadata": {}, + "outputs": [], + "source": [ + "hess_dct = {}\n", + "analy_dct = {}\n", + "for level in levels:\n", + " method, basis = level\n", + " level = '/'.join(level)\n", + " analy_dct[level] = load_hessian(f'{molecule_name}_{method}_{basis}-analytic')\n", + " if not level in hess_dct:\n", + " hess_dct[level] = {}\n", + " for delta in deltas:\n", + " run_name = f'{molecule_name}_{method}_{basis}-{delta}-ase'\n", + " hess_dct[level][delta] = load_hessian(run_name)" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "17890ce5", + "metadata": {}, + "outputs": [], + "source": [ + "analy_data = load_hessian(f'{molecule_name}_ccsd(t)_cc-pvtz-analytic')" + ] + }, + { + "cell_type": "markdown", + "id": "026bbc46-d5e6-4b67-a9a4-aa0cd86f9ad2", + "metadata": {}, + "source": [ + "## Load in Target Molecule\n", + "We have it in a JSON file from PubChem" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "d52bd814-a353-467f-99a6-02201a64416e", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "def load_molecule(name: str) -> Atoms:\n", + " \"\"\"Load a molecule from a PubChem JSON file\n", + " \n", + " Args:\n", + " name: Name of the molecule\n", + " Returns:\n", + " ASE Atoms object\n", + " \"\"\"\n", + " \n", + " # Get the compound data\n", + " with open(f'../data/structures/{name}.json') as fp:\n", + " data = json.load(fp)\n", + " data = data['PC_Compounds'][0]\n", + " \n", + " # Extract data from the JSON\n", + " atomic_numbers = data['atoms']['element']\n", + " positions = np.zeros((len(atomic_numbers), 3))\n", + " conf_data = data['coords'][0]['conformers'][0]\n", + " for i, c in enumerate('xyz'):\n", + " if c in conf_data:\n", + " positions[:, i] = conf_data[c]\n", + " \n", + " # Build the object \n", + " return Atoms(numbers=atomic_numbers, positions=positions)" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "02010c51-39a9-42e6-a4c8-f03d447267ff", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [ + "atoms = load_molecule(molecule_name)" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "0d611176-e94d-44de-a57b-6750625463a1", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "hf/def2-svpd analytical 1.5413228180170395\n", + "hf/def2-svpd 0.0005 0.6274792164111337\n", + "hf/def2-svpd 0.002 0.6274838677813996\n", + "hf/def2-svpd 0.005 0.6281157945216034\n", + "hf/def2-svpd 0.008 0.6295946433753703\n", + "hf/def2-svpd 0.01 0.6306709851090709\n", + "hf/def2-svpd 0.012 0.6315984933086431\n", + "hf/def2-svpd 0.02 0.6349526183383649\n", + "hf/def2-svpd 0.05 0.6465761771229199\n", + "hf/6-31g* analytical 1.5359654224080965\n", + "hf/6-31g* 0.0005 0.6251883098619834\n", + "hf/6-31g* 0.002 0.6255554248646287\n", + "hf/6-31g* 0.005 0.6269689453875052\n", + "hf/6-31g* 0.008 0.6281747108454533\n", + "hf/6-31g* 0.01 0.6289579590001761\n", + "hf/6-31g* 0.012 0.6297345294629221\n", + "hf/6-31g* 0.02 0.6328091930148836\n", + "hf/6-31g* 0.05 0.6441143599770296\n", + "b3lyp/6-31g* analytical 1.5307967589994456\n", + "b3lyp/6-31g* 0.0005 0.5778774473072096\n", + "b3lyp/6-31g* 0.002 0.5778874190031266\n", + "b3lyp/6-31g* 0.005 0.5780467022950675\n", + "b3lyp/6-31g* 0.008 0.5783083792125614\n", + "b3lyp/6-31g* 0.01 0.5785254648854226\n", + "b3lyp/6-31g* 0.012 0.5788018668977699\n", + "b3lyp/6-31g* 0.02 0.5820393193072373\n", + "b3lyp/6-31g* 0.05 0.5926508176565202\n", + "b3lyp/cc-pvtz analytical 1.5060610718043146\n", + "b3lyp/cc-pvtz 0.0005 0.5814184286955982\n", + "b3lyp/cc-pvtz 0.002 0.5813775849939227\n", + "b3lyp/cc-pvtz 0.005 0.581470983966283\n", + "b3lyp/cc-pvtz 0.008 0.5817099374860889\n", + "b3lyp/cc-pvtz 0.01 0.5819647667834358\n", + "b3lyp/cc-pvtz 0.012 0.5831335419610897\n", + "b3lyp/cc-pvtz 0.02 0.58614114082681\n", + "b3lyp/cc-pvtz 0.05 0.5963195831911231\n", + "m062x/cc-pvtz analytical 1.5085894213966653\n", + "m062x/cc-pvtz 0.0005 0.5893985268718689\n", + "m062x/cc-pvtz 0.002 0.589331351069827\n", + "m062x/cc-pvtz 0.005 0.5895368731411103\n", + "m062x/cc-pvtz 0.008 0.590564877589124\n", + "m062x/cc-pvtz 0.01 0.5912896584152119\n", + "m062x/cc-pvtz 0.012 0.5920203797281578\n", + "m062x/cc-pvtz 0.02 0.594949482128527\n", + "m062x/cc-pvtz 0.05 0.6054004994111238\n", + "wb97x-d/cc-pvtz analytical 1.5071476458535922\n", + "wb97x-d/cc-pvtz 0.0005 0.5912033135873074\n", + "wb97x-d/cc-pvtz 0.002 0.5911662556029535\n", + "wb97x-d/cc-pvtz 0.005 0.5912040834738692\n", + "wb97x-d/cc-pvtz 0.008 0.5921245619281926\n", + "wb97x-d/cc-pvtz 0.01 0.5926972634696936\n", + "wb97x-d/cc-pvtz 0.012 0.5933981048967761\n", + "wb97x-d/cc-pvtz 0.02 0.5971712920144115\n", + "wb97x-d/cc-pvtz 0.05 0.6101090527844766\n", + "ccsd(t)/cc-pvdz analytical 1.5386797063445985\n", + "ccsd(t)/cc-pvdz 0.0005 0.5856934270738294\n", + "ccsd(t)/cc-pvdz 0.002 0.585696050395037\n", + "ccsd(t)/cc-pvdz 0.005 0.5857146431189904\n", + "ccsd(t)/cc-pvdz 0.008 0.5864316610151996\n", + "ccsd(t)/cc-pvdz 0.01 0.5877987482662381\n", + "ccsd(t)/cc-pvdz 0.012 0.58884907804551\n", + "ccsd(t)/cc-pvdz 0.02 0.5921168912033853\n", + "ccsd(t)/cc-pvdz 0.05 0.6026847445716804\n" + ] + } + ], + "source": [ + "for level in hess_dct:\n", + " vib_data = analy_dct[level]\n", + " print(level, 'analytical', vib_data.get_zero_point_energy())\n", + " for delta in hess_dct[level]:\n", + " vib_data = hess_dct[level][delta]\n", + " print(level, delta, vib_data.get_zero_point_energy())" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "9e9422b7-a62d-49b7-af4a-b433d24804ae", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "convergence (37.673513689629054+10.901340587933717j)\n", + "13.61826587346484\n", + "\n", + "level: hf/def2-svpd step: 0.0005\n", + "convergence (0.0033962428828235697+51.032957474745224j)\n", + "zpve error 0.85 kcal/mol, 14.47\n", + "absolute frequency error 633.25 cm-1\n", + "relative frequency error 0.18%\n", + "\n", + "level: hf/def2-svpd step: 0.002\n", + "convergence (0.08112684560629407+51.766938362133644j)\n", + "zpve error 0.85 kcal/mol, 14.47\n", + "absolute frequency error 633.25 cm-1\n", + "relative frequency error 0.18%\n", + "\n", + "level: hf/def2-svpd step: 0.005\n", + "convergence (10.320308195665945+48.58099443505995j)\n", + "zpve error 0.87 kcal/mol, 14.48\n", + "absolute frequency error 633.20 cm-1\n", + "relative frequency error 0.18%\n", + "\n", + "level: hf/def2-svpd step: 0.008\n", + "convergence (34.26023187997178+49.31635945261442j)\n", + "zpve error 0.90 kcal/mol, 14.52\n", + "absolute frequency error 633.12 cm-1\n", + "relative frequency error 0.18%\n", + "\n", + "level: hf/def2-svpd step: 0.01\n", + "convergence (51.70092314815463+59.823242577218124j)\n", + "zpve error 0.93 kcal/mol, 14.54\n", + "absolute frequency error 633.04 cm-1\n", + "relative frequency error 0.18%\n", + "\n", + "level: hf/def2-svpd step: 0.012\n", + "convergence (66.75839401468532+70.77996866811925j)\n", + "zpve error 0.95 kcal/mol, 14.56\n", + "absolute frequency error 632.94 cm-1\n", + "relative frequency error 0.18%\n", + "\n", + "level: hf/def2-svpd step: 0.02\n", + "convergence (121.42422151767566+115.65891840457061j)\n", + "zpve error 1.02 kcal/mol, 14.64\n", + "absolute frequency error 632.38 cm-1\n", + "relative frequency error 0.18%\n", + "\n", + "level: hf/def2-svpd step: 0.05\n", + "convergence (313.77311538187405+286.90256063928456j)\n", + "zpve error 1.29 kcal/mol, 14.91\n", + "absolute frequency error 627.54 cm-1\n", + "relative frequency error 0.17%\n", + "\n", + "level: hf/6-31g* step: 0.0005\n", + "convergence (0.06365292359218717+15.317342806735551j)\n", + "zpve error 0.80 kcal/mol, 14.42\n", + "absolute frequency error 596.24 cm-1\n", + "relative frequency error 0.21%\n", + "\n", + "level: hf/6-31g* step: 0.002\n", + "convergence (5.991159160728552+17.403845881342306j)\n", + "zpve error 0.81 kcal/mol, 14.43\n", + "absolute frequency error 596.23 cm-1\n", + "relative frequency error 0.21%\n", + "\n", + "level: hf/6-31g* step: 0.005\n", + "convergence (28.822188822980877+29.009035919894423j)\n", + "zpve error 0.84 kcal/mol, 14.46\n", + "absolute frequency error 596.20 cm-1\n", + "relative frequency error 0.21%\n", + "\n", + "level: hf/6-31g* step: 0.008\n", + "convergence (48.326176604832476+45.79799074397026j)\n", + "zpve error 0.87 kcal/mol, 14.49\n", + "absolute frequency error 596.15 cm-1\n", + "relative frequency error 0.21%\n", + "\n", + "level: hf/6-31g* step: 0.01\n", + "convergence (61.01049374584271+57.07376864030499j)\n", + "zpve error 0.89 kcal/mol, 14.50\n", + "absolute frequency error 596.10 cm-1\n", + "relative frequency error 0.21%\n", + "\n", + "level: hf/6-31g* step: 0.012\n", + "convergence (73.59880507993161+68.3783311897141j)\n", + "zpve error 0.90 kcal/mol, 14.52\n", + "absolute frequency error 596.04 cm-1\n", + "relative frequency error 0.21%\n", + "\n", + "level: hf/6-31g* step: 0.02\n", + "convergence (123.55571379822285+113.7301222254636j)\n", + "zpve error 0.97 kcal/mol, 14.59\n", + "absolute frequency error 595.68 cm-1\n", + "relative frequency error 0.21%\n", + "\n", + "level: hf/6-31g* step: 0.05\n", + "convergence (309.1052299506234+284.52667572118895j)\n", + "zpve error 1.24 kcal/mol, 14.85\n", + "absolute frequency error 592.49 cm-1\n", + "relative frequency error 0.20%\n", + "\n", + "level: b3lyp/6-31g* step: 0.0005\n", + "convergence (32.94364095804194+65.25184206085241j)\n", + "zpve error -0.29 kcal/mol, 13.33\n", + "absolute frequency error 291.15 cm-1\n", + "relative frequency error 0.09%\n", + "\n", + "level: b3lyp/6-31g* step: 0.002\n", + "convergence (33.12007006625001+67.50566313541918j)\n", + "zpve error -0.29 kcal/mol, 13.33\n", + "absolute frequency error 291.11 cm-1\n", + "relative frequency error 0.09%\n", + "\n", + "level: b3lyp/6-31g* step: 0.005\n", + "convergence (35.720123926324426+76.12824066641873j)\n", + "zpve error -0.29 kcal/mol, 13.33\n", + "absolute frequency error 290.79 cm-1\n", + "relative frequency error 0.09%\n", + "\n", + "level: b3lyp/6-31g* step: 0.008\n", + "convergence (39.978525688276555+86.00790056093177j)\n", + "zpve error -0.28 kcal/mol, 13.34\n", + "absolute frequency error 290.17 cm-1\n", + "relative frequency error 0.09%\n", + "\n", + "level: b3lyp/6-31g* step: 0.01\n", + "convergence (43.514319305693846+91.82293637198343j)\n", + "zpve error -0.28 kcal/mol, 13.34\n", + "absolute frequency error 289.61 cm-1\n", + "relative frequency error 0.09%\n", + "\n", + "level: b3lyp/6-31g* step: 0.012\n", + "convergence (48.01484556919738+96.1025393796953j)\n", + "zpve error -0.27 kcal/mol, 13.35\n", + "absolute frequency error 288.91 cm-1\n", + "relative frequency error 0.09%\n", + "\n", + "level: b3lyp/6-31g* step: 0.02\n", + "convergence (100.48544768249961+113.29932970410262j)\n", + "zpve error -0.20 kcal/mol, 13.42\n", + "absolute frequency error 284.89 cm-1\n", + "relative frequency error 0.09%\n", + "\n", + "level: b3lyp/6-31g* step: 0.05\n", + "convergence (273.8975104880771+273.1446776937929j)\n", + "zpve error 0.05 kcal/mol, 13.67\n", + "absolute frequency error 251.82 cm-1\n", + "relative frequency error 0.07%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.0005\n", + "convergence (38.76876406627873+33.81901768676945j)\n", + "zpve error -0.21 kcal/mol, 13.41\n", + "absolute frequency error 148.53 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.002\n", + "convergence (38.13096719163165+39.64632615238952j)\n", + "zpve error -0.21 kcal/mol, 13.41\n", + "absolute frequency error 148.55 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.005\n", + "convergence (39.70654824788225+53.461312972692326j)\n", + "zpve error -0.21 kcal/mol, 13.41\n", + "absolute frequency error 148.62 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.008\n", + "convergence (43.63375126445062+63.477174279245006j)\n", + "zpve error -0.20 kcal/mol, 13.41\n", + "absolute frequency error 148.69 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.01\n", + "convergence (47.80402465184698+64.25464925263033j)\n", + "zpve error -0.20 kcal/mol, 13.42\n", + "absolute frequency error 148.75 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.012\n", + "convergence (66.7306519902657+67.26536897388043j)\n", + "zpve error -0.17 kcal/mol, 13.45\n", + "absolute frequency error 148.82 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.02\n", + "convergence (115.6749592202122+111.24012541338583j)\n", + "zpve error -0.10 kcal/mol, 13.52\n", + "absolute frequency error 149.25 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: b3lyp/cc-pvtz step: 0.05\n", + "convergence (283.6095010634293+272.5499231302434j)\n", + "zpve error 0.13 kcal/mol, 13.75\n", + "absolute frequency error 152.99 cm-1\n", + "relative frequency error 0.06%\n", + "\n", + "level: m062x/cc-pvtz step: 0.0005\n", + "convergence (33.778758613623175+21.90070590014538j)\n", + "zpve error -0.03 kcal/mol, 13.59\n", + "absolute frequency error 66.49 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: m062x/cc-pvtz step: 0.002\n", + "convergence (32.701165913295085+23.168159810511135j)\n", + "zpve error -0.03 kcal/mol, 13.59\n", + "absolute frequency error 66.55 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: m062x/cc-pvtz step: 0.005\n", + "convergence (36.04956938097901+39.62478853835904j)\n", + "zpve error -0.02 kcal/mol, 13.59\n", + "absolute frequency error 66.89 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: m062x/cc-pvtz step: 0.008\n", + "convergence (52.6915170847757+56.6259073205456j)\n", + "zpve error 0.00 kcal/mol, 13.62\n", + "absolute frequency error 67.52 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: m062x/cc-pvtz step: 0.01\n", + "convergence (64.4369589728658+68.56123840513601j)\n", + "zpve error 0.02 kcal/mol, 13.64\n", + "absolute frequency error 68.10 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: m062x/cc-pvtz step: 0.012\n", + "convergence (76.29024832251905+80.63242903064084j)\n", + "zpve error 0.03 kcal/mol, 13.65\n", + "absolute frequency error 68.82 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: m062x/cc-pvtz step: 0.02\n", + "convergence (123.9333191775928+128.30420811753618j)\n", + "zpve error 0.10 kcal/mol, 13.72\n", + "absolute frequency error 72.98 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: m062x/cc-pvtz step: 0.05\n", + "convergence (296.49104639245934+286.859878995818j)\n", + "zpve error 0.34 kcal/mol, 13.96\n", + "absolute frequency error 107.28 cm-1\n", + "relative frequency error 0.05%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.0005\n", + "convergence (13.057521258710453+75.94041523778169j)\n", + "zpve error 0.01 kcal/mol, 13.63\n", + "absolute frequency error 75.69 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.002\n", + "convergence (12.467274998531295+75.64810802638233j)\n", + "zpve error 0.01 kcal/mol, 13.63\n", + "absolute frequency error 75.75 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.005\n", + "convergence (13.120816294385042+78.11489026474327j)\n", + "zpve error 0.01 kcal/mol, 13.63\n", + "absolute frequency error 76.05 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.008\n", + "convergence (28.04994954730144+81.51506777033393j)\n", + "zpve error 0.04 kcal/mol, 13.65\n", + "absolute frequency error 76.63 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.01\n", + "convergence (37.36299859647224+85.70824901119221j)\n", + "zpve error 0.05 kcal/mol, 13.67\n", + "absolute frequency error 77.16 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.012\n", + "convergence (48.760081503441995+87.64939906724251j)\n", + "zpve error 0.07 kcal/mol, 13.68\n", + "absolute frequency error 77.81 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.02\n", + "convergence (110.16817894917754+116.7379552208948j)\n", + "zpve error 0.15 kcal/mol, 13.77\n", + "absolute frequency error 81.62 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: wb97x-d/cc-pvtz step: 0.05\n", + "convergence (323.83642977875843+263.4806533157814j)\n", + "zpve error 0.45 kcal/mol, 14.07\n", + "absolute frequency error 114.08 cm-1\n", + "relative frequency error 0.04%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.0005\n", + "convergence (0.0033984297412115406+67.39796922366136j)\n", + "zpve error -0.11 kcal/mol, 13.51\n", + "absolute frequency error 89.01 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.002\n", + "convergence (0.05434338502217717+68.18200115008557j)\n", + "zpve error -0.11 kcal/mol, 13.51\n", + "absolute frequency error 88.95 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.005\n", + "convergence (0.40308742529668884+68.95381784760872j)\n", + "zpve error -0.11 kcal/mol, 13.51\n", + "absolute frequency error 88.63 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.008\n", + "convergence (12.060070103432302+59.63295514190589j)\n", + "zpve error -0.10 kcal/mol, 13.52\n", + "absolute frequency error 88.03 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.01\n", + "convergence (34.196532843191285+58.68870601720804j)\n", + "zpve error -0.06 kcal/mol, 13.55\n", + "absolute frequency error 87.47 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.012\n", + "convergence (51.242135279177816+68.61966045318154j)\n", + "zpve error -0.04 kcal/mol, 13.58\n", + "absolute frequency error 86.80 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.02\n", + "convergence (104.55613867814563+109.9973564189691j)\n", + "zpve error 0.04 kcal/mol, 13.65\n", + "absolute frequency error 82.87 cm-1\n", + "relative frequency error 0.03%\n", + "\n", + "level: ccsd(t)/cc-pvdz step: 0.05\n", + "convergence (280.1742837117645+270.08737684159144j)\n", + "zpve error 0.28 kcal/mol, 13.90\n", + "absolute frequency error 50.58 cm-1\n", + "relative frequency error 0.01%\n" + ] + } + ], + "source": [ + "analy_freqs = analy_data.get_frequencies()\n", + "non_vib_modes = analy_freqs[:6]\n", + "print('convergence', sum(non_vib_modes))\n", + "analy_vibs = analy_freqs[6:]\n", + "analy_zpve = analy_data.get_zero_point_energy()\n", + "y_labels = []\n", + "all_abs_errors = []\n", + "all_abs_errors_from_self = []\n", + "all_real_conv = []\n", + "all_imag_conv = []\n", + "all_zpve_errors = []\n", + "print(analy_zpve * 23.06)\n", + "\n", + "for level in hess_dct:\n", + " x_labels = []\n", + " abs_errors = []\n", + " abs_errors_from_self = []\n", + " zpve_errors = []\n", + " real_conv = []\n", + " imag_conv = []\n", + " vib_data = analy_dct[level]\n", + " lvl_analy_freqs = vib_data.get_frequencies()\n", + " lvl_analy_zpve = vib_data.get_zero_point_energy()\n", + " for delta in hess_dct[level]:\n", + " vib_data = hess_dct[level][delta]\n", + " print('\\nlevel:', level, 'step:', delta)\n", + " numer_freqs = vib_data.get_frequencies()\n", + " print('convergence', sum(numer_freqs[:6]))\n", + " print(f'zpve error {(vib_data.get_zero_point_energy() - analy_zpve) * 23.06:.2f} kcal/mol, {(vib_data.get_zero_point_energy()) * 23.06:.2f}')\n", + " numer_freqs = vib_data.get_frequencies()\n", + " abs_freq_diffs = [abs(freq.real - analy_freq.real) for freq, analy_freq in zip(numer_freqs[6:], analy_vibs)]\n", + " rel_freq_diffs = [abs(freq.real - analy_freq.real)/(analy_freq.real) for freq, analy_freq in zip(numer_freqs[6:], analy_vibs)]\n", + " print(f'absolute frequency error {sum(abs_freq_diffs):.2f} cm-1')\n", + " print(f'relative frequency error {sum(rel_freq_diffs):.2f}%')\n", + " self_freq_diffs = [abs(freq.real - lvl_analy_freq.real) for freq, lvl_analy_freq in zip(numer_freqs[6:], lvl_analy_freqs[6:])]\n", + " real_conv.append(sum(freq.real for freq in numer_freqs[:6]))\n", + " imag_conv.append(sum(freq.imag for freq in numer_freqs[:6]))\n", + " x_labels.append(f'{delta}')\n", + " abs_errors.append(sum(abs_freq_diffs))\n", + " abs_errors_from_self.append(sum(self_freq_diffs))\n", + " zpve_errors.append(abs(vib_data.get_zero_point_energy() - analy_zpve) * 23.06)\n", + " y_labels.append(level)\n", + " all_abs_errors.append(abs_errors)\n", + " all_abs_errors_from_self.append(abs_errors_from_self)\n", + " all_real_conv.append(real_conv)\n", + " all_imag_conv.append(imag_conv)\n", + " all_zpve_errors.append(zpve_errors)" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "de2b576c", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "ax = sns.heatmap(all_zpve_errors, cmap=\"YlGnBu\", linewidth=1, annot=True, xticklabels=x_labels, yticklabels=y_labels)\n", + "plt.title('ZPVE error from analytic CCSD(T)/cc-pVTZ (kcal/mol)')\n", + "plt.xlabel('Step size')\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "181fa331", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "ax = sns.heatmap(all_abs_errors, cmap=\"YlGnBu\", linewidth=1, annot=True, fmt='.3g', xticklabels=x_labels, yticklabels=y_labels)\n", + "plt.title('total absolute frequency error from analytic CCSD(T)/cc-pVTZ (cm-1)')\n", + "plt.xlabel('Step size')\n", + "plt.show()\n", + "ax = sns.heatmap(all_abs_errors_from_self, cmap=\"YlGnBu\", linewidth=1, annot=True, fmt='.3g', xticklabels=x_labels, yticklabels=y_labels)\n", + "plt.title('total absolute frequency error from analytic of own method (cm-1)')\n", + "plt.xlabel('Step size')\n", + "plt.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "id": "b5053fa4-e301-472a-8982-1b02c7727d90", + "metadata": { + "tags": [] + }, + "outputs": [ + { + "data": { + "image/png": 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58qKrqwtBEEr83wh1xWvY1Mi7F2ObmpoiMzMTDx8+VEraBEFAcnKy+C/Bgqxfvx729vbYvHmz0vEVCkWJ48z5j2ZSUlKubffv34eGhgYqVKhQrGPu2LED6enp2LZtm1g9AlDiW2BcvHgR586dQ2RkJEJCQsT1eV1IXlQ570dKSopS4pCcnFziY74tr1llH6IfANCxY0d07NgRCoUCJ0+eREREBHr27Ak7Ozt4eXnluc/69evRu3dvzJo1S2n9o0ePcl2zU1Rvf5be/Q/a/fv3la5fU6XCPvM5cea0y+sz8e46MzMzmJqaYv/+/Xme08jIqMCYbG1tsWrVKgBvqji//PILwsPD8fr1a3z//fcA3iSzeX3Xi/KPveLq27cv+vbti/T0dPz++++YOnUq2rVrh6tXryp9p4sqr++DmZkZ9PT08r0GLed9eN+/JyX5fuS8948fP1Zan/O3+91JNKVt165dSu+1jY1NiY/1+PFjyOVyGBoalkZoaoMVNjWWM0tw/fr1Suu3bt2K9PR0cTuQf5VBJpNBR0dH6Y9fcnJyrlmiBR3jXdWqVUPFihURFRUFQRDE9enp6di6das4c7Q4cuLLqQYBbxLTn376qVjHKeh4APDDDz+U6HjAm+E0ANiwYYPS+qioqCLt/26lqyg+RD/ejcnb2xtz5swB8GYYqaBY3o1jz549uYaMitPPnCGvdz/j8fHxSExMVPqMq5KXlxf09PRyxXnv3j0cPnxYjLNatWqwtrbGxo0blb4bt2/fxokTJ5T2bdeuHVJSUpCVlQUPD49cS0G3X3iXs7MzJk2aBDc3N/z111/iejs7O5w/f16p7eHDh/H8+fMiH7u4DAwMEBAQgIkTJ+L169e4dOlSqR27Xbt2uH79OkxNTfN8zXJmx5fW35PifD90dHRQtWpVXL9+XWm9s7MzHBwcsHr16vf6h3Jh3NzclF6L90nYbty4gerVq5didOqBFTY15ufnB39/f4wbNw5paWlo3LixOEu0Tp06+Pzzz8W2bm5u2LRpEzZv3oyqVatCV1cXbm5uaNeuHbZt24YhQ4bgs88+w927dzF9+nRYW1vj2rVrSudzc3NDbGwsdu3aBWtraxgZGeX5Hw0NDQ3MnTsXwcHBaNeuHQYNGgSFQoFvv/0WT58+xezZs0vUVx0dHfTo0QOhoaF49eoVVqxYkWtotahcXFzg4OCA8ePHQxAEmJiYYNeuXe81RNOqVSs0a9YMoaGhSE9Ph4eHB44fP46ff/65SPs7ODhAT08PGzZsgKurKwwNDWFjY1PgH9YP0Y8pU6bg3r17aNmyJSpVqoSnT59i8eLF0NbWhre3d777tWvXDpGRkXBxcYG7uzvOnDmDb7/9NldlrDj9rFatGr744gssWbIEGhoaCAgIEGeJVq5cGaNGjSpxP0tT+fLlMXnyZEyYMAG9e/dGjx49kJKSgmnTpkFXVxdTp04F8Oa7MX36dAwYMACdO3fGwIED8fTpU4SHh+caEg0KCsKGDRvQpk0bjBgxAg0aNIC2tjbu3buHI0eOoGPHjujcuXOe8Zw/fx7Dhg1D165d4eTkBB0dHRw+fBjnz5/H+PHjxXaff/45Jk+ejClTpsDb2xuXL1/G0qVLYWxsXKqvz8CBA6Gnp4fGjRvD2toaycnJiIiIgLGxsdJIQE5CdevWrRKdZ+TIkdi6dSuaNWuGUaNGwd3dHdnZ2bhz5w4OHDiAMWPGoGHDhu/196Sk3w/gze1I9u3bl2v9smXL0L59e3h6emLUqFGoUqUK7ty5g99++y3XPwA/hMuXL4szdpOTk/HixQv8+uuvAIDq1asrJWfZ2dk4ffo0+vfv/8Hj+uSobLoDfTQ5s4MePnyYa9vLly+FcePGCba2toK2trZgbW0tfPnll8KTJ0+U2t26dUto1aqVYGRkJABQmgU0e/Zswc7OTpDL5YKrq6vw008/5ZqtJwiCkJCQIDRu3FjQ19cXAIizTt+dJZpjx44dQsOGDQVdXV3BwMBAaNmypXD8+PEi9S1nVtrNmzfFdbt27RJq1aol6OrqChUrVhS+/vprcWbm2+cu6izRy5cvC35+foKRkZFQoUIFoWvXrsKdO3dyzZwrToxPnz4V+vXrJ5QvX17Q19cX/Pz8hL///rtIs0QF4c3MQBcXF0FbW1tpn5CQEMHAwOCj9GP37t1CQECAULFiRUFHR0ewsLAQ2rRpI/zxxx/iPnnNEn3y5InQv39/wcLCQtDX1xeaNGki/PHHH4K3t3euGcr59TOvz11WVpYwZ84cwdnZWdDW1hbMzMyEXr16CXfv3lVq5+3tLdSoUSPX61PUzwMAYejQoUrrcvr57bffKq3P+cxv2bJFaf3KlSsFd3d3QUdHRzA2NhY6duwoXLp0Kde5Vq5cKTg5OQk6OjqCs7OzsHr16jzjzMjIEObNmyd+7g0NDQUXFxdh0KBBwrVr1/Lty7///iv06dNHcHFxEQwMDARDQ0PB3d1dWLhwoZCZmSm2UygUQmhoqFC5cmVBT09P8Pb2FhISEvKdJfru7Mv8PlPvfl7Xrl0rNG/eXLC0tBR0dHQEGxsboVu3buIs2xxmZmaCp6dnvv3Kkd97LQiC8Pz5c2HSpElCtWrVxPfBzc1NGDVqlJCcnCy2K+nfk6J8P/Jz6NAhAYBw+vTpXNvi4uKEgIAAwdjYWJDL5YKDg4PS7OqivtZFeY3elXPsvJZ3/27l9OHMmTNFOjb9RyYIb9XViYiIyqDLly+jRo0a2L17d65Zp58Sd3d3NG7cGCtWrFB1KCXy+eef48aNGzh+/LiqQylzmLAREVGZt2zZMmzYsCHXtXyfmv3796Nz5864du1akWeGSsX169fh6uqKw4cP57r5ORWOCRsREVEZsnTpUtSqVQtNmzZVdSjFcuTIEVy7dg1ffPGFqkMpk5iwEREREUkcb+tBREREJHFM2IiIiIgkjgkbERERkcQxYSMiIiKSOP7SAREREUmeXpUepXasl3c2ltqxPhZW2IiIiIgkjhU2KlDKq2hVh1BiprodxMcPy3A/zN/qx2PFLhVGUnIm8vbi48eKsvtemMj/ey/uppfN96KywX/vxeWnu1UYyfupXr6d+HjG2YMqjOT9TKrjKz4uzQrSx/SxqlUymXrXmJiwERERkeTJ1HxQkAkbERERSZ66V9jUu/dEREREZQArbERERCR56l5hY8JGREREkieTyVQdgkqpd7pKREREVAawwkZERERlgHrXmJiwERERkeSp+zVs6t17IiIiojKAFTYiIiKSPHWvsDFhIyIiIslT9186UO/eExEREZUBrLARERGR5HFIlIiIiEjimLARERERSZy6J2zq3XsiIiKiMoAVNiIiIpI8GfhbopLk4+ODkSNH5rs9OTkZfn5+MDAwQPny5Yt83MjIyGK1f59zSYVMJsOOHTtUHQYREVGJyWQapbaURWUzagALFy5EUlISEhIScPXqVaVt9vb22L9//wc71+PHjzF8+HBUq1YN+vr6qFKlCr766iukpqaW2jmJiIiIcpTZIdHr16+jXr16cHJyUlp//vx5pKSkoHnz5h/sXBcvXsT9+/cxb948VK9eHbdv38bgwYNx//59/Prrr6V2XiIiInqjrFbGSouke5+dnY3Q0FCYmJjAysoK4eHhAAA7Ozts3boV69atg0wmQ58+fcR9du7cCX9/f8jlcgBvhkCrVKkCfX19dO7cGSkpKbnOs2vXLtSrVw+6urqoWrUqpk2bhszMzHzPVbNmTWzduhXt27eHg4MDWrRogZkzZ2LXrl3ifnl58uQJgoODYW5uDj09PTg5OWHNmjUAAC8vL4wfP16p/cOHD6GtrY0jR46IsUyfPh09e/aEoaEhbGxssGTJEqV9rl27hmbNmkFXVxfVq1dHTExM8V50IiIiCeKQqIStXbsWBgYGOHXqFObOnYtvvvkGMTExiI+PR+vWrdGtWzckJSVh8eLF4j7R0dHo2LEjAODUqVPo168fhgwZgoSEBDRv3hwzZsxQOsdvv/2GXr164auvvsLly5fxww8/IDIyEjNnzgSAAs/1ttTUVJQrVw5aWvkXLSdPnozLly9j3759SExMxIoVK2BmZgYACA4OxsaNGyEIgth+8+bNsLS0hLe3t7ju22+/hbu7O/766y+EhYVh1KhRYlKWnZ2NwMBAaGpq4uTJk/j+++8xbty44rzkREREJEGSHhJ1d3fH1KlTAQBOTk5YunQpDh06BD8/P8jlcujp6cHKykps/7///Q/nzp1DmzZtAACLFy+Gv7+/WLlydnbGiRMnlK5vmzlzJsaPH4+QkBAAQNWqVTF9+nSEhoZi6tSpMDc3z/Ncb0tJScH06dMxaNCgAvtz584d1KlTBx4eHgDeVMxydO/eHaNGjcKxY8fQtGlTAEBUVBR69uwJDY3/8urGjRsr9ef48eNYuHAh/Pz8cPDgQSQmJuLWrVuoVKkSAGDWrFkICAgo5JUmIiKSOknXmD44Sffe3d1d6bm1tTUePHiQb/vo6Gg0btwYJiYmAIDExER4eXkptXn3+ZkzZ/DNN9/A0NBQXAYOHIikpCS8ePGi0BjT0tLQtm1bVK9eXUwuASAgIEA8Xo0aNQAAX375JTZt2oTatWsjNDQUJ06cENubm5vDz88PGzZsAADcvHkTcXFxCA4OLjB+Ly8vJCYmiv2tUqWKmKzl1T4vCoUCaWlpSotCoSh0PyIioo+FQ6ISpq2trfRcJpMhOzs73/ZvD4cCUBpezE92djamTZuGhIQEcblw4QKuXbsGXV3dAvd99uwZWrduDUNDQ2zfvl0p3pUrV4rH27t3L4A3Sdzt27cxcuRI3L9/Hy1btsTYsWPFfYKDg/Hrr78iIyMDUVFRqFGjBmrVqlVoH2QyWb79zdlWkIiICBgbGystERERhe5HREREH4ekh0SL4/nz5zhy5AiWLVsmrqtevTpOnjyp1O7d53Xr1sWVK1fg6OhYrPOlpaWJkxuio6NzJXcVK1bMcz9zc3P06dMHffr0QdOmTfH1119j3rx5AIBOnTph0KBB2L9/P6KiovD555/n2j+v/ri4uIj9vXPnDu7fvw8bGxsAQFxcXKF9CQsLw+jRo5XW5UzaICIikoKyWhkrLZ9MwrZ//344OTmhatWq4rqvvvoKjRo1wty5c9GpUyccOHAg1/3ZpkyZgnbt2qFy5cro2rUrNDQ0cP78eVy4cCHXBIUcz549Q6tWrfDixQusX79eHEYE3iRkmpqaee43ZcoU1KtXDzVq1IBCocDu3bvh6uoqbjcwMEDHjh0xefJkJCYmomfPnrmOcfz4cbE/MTEx2LJlC/bs2QMA8PX1RbVq1dC7d2/Mnz8faWlpmDhxYqGvnVwuZ4JGRESSJpP2oOAH98n0fufOnUrDoQDg6emJlStXYsmSJahduzYOHDiASZMmKbXx9/fH7t27ERMTg/r168PT0xMLFiyAra1tvuc6c+YMTp06hQsXLsDR0RHW1tbicvfu3Xz309HRQVhYGNzd3dGsWTNoampi06ZNSm2Cg4Nx7tw5NG3aFFWqVMl1jDFjxuDMmTOoU6cOpk+fjvnz58Pf3x8AoKGhge3bt0OhUKBBgwYYMGCAONuViIioLFP3a9hkQlEu9JK4rKwsWFhYYN++fWjQoIGqw/lg7OzsMHLkyAJ/squ0pbyK/mjnKm2muh3Exw/LcD/M3+rHY8UuFUZSciby9uLjx4qy+16YyP97L+6ml833orLBf+/F5ae7VRjJ+6levp34eMbZgyqM5P1MquMrPtar0kOFkZTcyzsbP8p5KrlNK7Vj3bswtfBGEvNJDImmpKRg1KhRqF+/vqpDISIiog+gKJPoPmWfRMJmYWGRa6iTiIiIPh1ldSiztHwSCZu6uHXrlqpDICIiIhVgwkZERESSp+6zRJmwERERkeSp+5CoeveeiIiIqAxghY2IiIgkT90rbEzYiIiISPLU/Ro29e49ERERURnAChsRERFJH4dEiYiIiKSN17ARERERSZy6/zSVeqerRERERGUAK2xEREQkeZwlSkRERCRxMplGqS1FFRERgfr168PIyAgWFhbo1KkTrly5otSmT58+kMlkSounp6dSG4VCgeHDh8PMzAwGBgbo0KED7t27V6z+M2EjIiIiysPRo0cxdOhQnDx5EjExMcjMzESrVq2Qnp6u1K5169ZISkoSl7179yptHzlyJLZv345Nmzbh2LFjeP78Odq1a4esrKwix8IhUSIiIpI+FUw62L9/v9LzNWvWwMLCAmfOnEGzZs3E9XK5HFZWVnkeIzU1FatWrcLPP/8MX19fAMD69etRuXJlHDx4EP7+/kWKhRU2IiIikj6N0lsUCgXS0tKUFoVCUWgIqampAAATExOl9bGxsbCwsICzszMGDhyIBw8eiNvOnDmDjIwMtGrVSlxnY2ODmjVr4sSJE8XqPhEREZHaiIiIgLGxsdISERFR4D6CIGD06NFo0qQJatasKa4PCAjAhg0bcPjwYcyfPx/x8fFo0aKFmAAmJydDR0cHFSpUUDqepaUlkpOTixwzh0SJiIhI+kpxSDQsLAyjR49WWieXywvcZ9iwYTh//jyOHTumtL579+7i45o1a8LDwwO2trbYs2cPAgMD8z2eIAjFurccEzYqkKluB1WHUCrMP5F+mMjbqzqE92Yi/zTei8oGZf+9qF6+napDKBWT6viqOoRS8fLORlWHIG2lmLDJ5fJCE7S3DR8+HNHR0fj9999RqVKlAttaW1vD1tYW165dAwBYWVnh9evXePLkiVKV7cGDB2jUqFGRY+CQKBEREVEeBEHAsGHDsG3bNhw+fBj29vaF7pOSkoK7d+/C2toaAFCvXj1oa2sjJiZGbJOUlISLFy8WK2FjhY2IiIikTwUlpqFDhyIqKgo7d+6EkZGReM2ZsbEx9PT08Pz5c4SHh6NLly6wtrbGrVu3MGHCBJiZmaFz585i2/79+2PMmDEwNTWFiYkJxo4dCzc3N3HWaFEwYaNCXFV1AO/BWXwk4EoB7aRNhmriY0VWvAojKTm5Zn3x8dPX+1QYyfsprxMgPr7/YpcKIyk5G/3/hnL/frpbhZG8H5e3hnNnn4spoKW0ja/lJz42sP1chZGUXPrtnz/KeQQV3NZjxYoVAAAfHx+l9WvWrEGfPn2gqamJCxcuYN26dXj69Cmsra3RvHlzbN68GUZGRmL7hQsXQktLC926dcPLly/RsmVLREZGQlNTs8ixMGEjIiIi6VPBb78LglDgdj09Pfz222+FHkdXVxdLlizBkiVLShwLr2EjIiIikjhW2IiIiEj6NFRQYpMQJmxEREQkfSq4hk1KOCRKREREJHGssBEREZH0qXeBjQkbERERlQFqfg0bh0SJiIiIJI4VNiIiIpI+NZ90wISNiIiIpE+98zUOiRIRERFJHStsREREJH1qPumACRsRERFJn3rna0zYiIiISPoENZ90wGvYiIiIiCSOFTYiIiKSPl7DRkRERCRx6p2vqd+QqI+PD0aOHJnv9uTkZPj5+cHAwADly5f/aHERERER5UftErbCLFy4EElJSUhISMDVq1eVttnb22P//v0AAEEQMG/ePDg7O0Mul6Ny5cqYNWtWgcfetm0bPDw8UL58eRgYGKB27dr4+eefldr8/vvvaN++PWxsbCCTybBjx44S9+XWrVvo06dPifcnIiKSDJms9JYyiEOi77h+/Trq1asHJycnpfXnz59HSkoKmjdvDgAYMWIEDhw4gHnz5sHNzQ2pqal49OhRgcc2MTHBxIkT4eLiAh0dHezevRt9+/aFhYUF/P39AQDp6emoVasW+vbtiy5dupSoDxs2bICnpyc0NTUBvEkuly9fjh49esDExKRExyQiIlIpNb+GTS0rbNnZ2QgNDYWJiQmsrKwQHh4OALCzs8PWrVuxbt06yGQyperUzp074e/vD7lcjsTERKxYsQI7d+5Ehw4dYG9vj9q1a8PX17fA8/r4+KBz585wdXWFg4MDRowYAXd3dxw7dkxsExAQgBkzZiAwMDDf4yQlJaFt27bQ09ODvb09oqKiYGdnh0WLFgF4UwkMCQnB999/j3v37qF169ZITk6Gnp5eiV8zIiIiUh21rLCtXbsWo0ePxqlTpxAXF4c+ffqgcePGiI+PR+/evVGuXDksXrxYKcGJjo7GiBEjAAC7du1C1apVsXv3brRu3RqCIMDX1xdz584tcgVLEAQcPnwYV65cwZw5c4oVf+/evfHo0SPExsZCW1sbo0ePxoMHD8TtjRo1wpEjR+Dr64vjx49j165dCAgIKNY5iIiIJEW9C2zqmbC5u7tj6tSpAAAnJycsXboUhw4dgp+fH+RyOfT09GBlZSW2/9///odz586hTZs2AIAbN27g9u3b2LJlC9atW4esrCyMGjUKn332GQ4fPlzguVNTU1GxYkUoFApoampi+fLl8PPzK3Lsf//9Nw4ePIj4+Hh4eHgAAFauXKk0hHv69GmMHTsWjRo1gra2NhYtWoS4uDhMmDABurq6uY6pUCigUCiU1snlcsjl8iLHRURE9EGV0WvPSotaDom6u7srPbe2tlaqUL0rOjoajRs3Fqtn2dnZUCgUWLduHZo2bQofHx+sWrUKR44cwZUrV3Dnzh0YGhqKy9uTEYyMjJCQkID4+HjMnDkTo0ePRmxsbJFjv3LlCrS0tFC3bl1xnaOjIypUqCA+v3r1KtasWYPBgwejUqVK2L9/PywtLfHixYs8jxkREQFjY2OlJSIiosgxERER0YellhU2bW1tpecymQzZ2dn5to+OjkbHjh3F59bW1tDS0oKzs7O4ztXVFQBw584dNG/eHAkJCeK2t4dJNTQ04OjoCACoXbs2EhMTERERAR8fnyLFLghCoet79eoF4M0s0Zz+DR06NN9jhoWFYfTo0UrrWF0jIiJJUfMKm1ombMXx/PlzHDlyBMuWLRPXNW7cGJmZmbh+/TocHBwAQLwFiK2tLbS0tMSkrDCCIOQajiyIi4sLMjMzcfbsWdSrVw8A8M8//+Dp06e52trZ2SEyMrLQY3L4k4iIJE8txwT/w4StEPv374eTkxOqVq0qrvP19UXdunXRr18/LFq0CNnZ2Rg6dCj8/PyUqm7vioiIgIeHBxwcHPD69Wvs3bsX69atw4oVK8Q2z58/xz///CM+v3nzJhISEmBiYoIqVarAxcUFvr6++OKLL7BixQpoa2tjzJgx0NPTg0zN//VBRESfMDX/b5ya56uF27lzp9JwKPBmWHPXrl0wMzNDs2bN0LZtW7i6umLTpk0FHis9PR1DhgxBjRo10KhRI/z6669Yv349BgwYILb5888/UadOHdSpUwcAMHr0aNSpUwdTpkwR26xbtw6WlpZo1qwZOnfujIEDB8LIyCjPCQVERERU9qldhS2vC/zf/jWBtx9nZWVh79692LdvX659bGxssHXr1mKde8aMGZgxY0aBbXx8fPK9Ti2HtbU19u7dKz6/d+8eHjx4UORhWCIiojJHvQts6pewFUdKSgpGjRqF+vXrqzoUJYcPH8bz58/h5uaGpKQkhIaGws7ODs2aNVN1aERERB+EoOa/dMCErQAWFhaYNGmSqsPIJSMjAxMmTMCNGzdgZGSERo0aYcOGDblmvxIREdGngQlbGeTv7y/+9igREZFaUPNJB0zYiIiISPrUO1/jLFEiIiIiqWOFjYiIiKSPkw6IiIiIJE7Nr2HjkCgRERGRxLHCRkRERNKn3gU2JmxERERUBvAaNiIiIiKJU/OEjdewEREREUkcK2xEREQkeYJ6F9iYsBEREVEZwCFRIiIiIpIyVtiIiIhI+tT8xrlM2IiIiEj6OCRKRERERFLGChsRERFJn5qXmJiwERERkfSp+TVsMkEQBFUHQURERFSQqsO2l9qxbiztXGrH+lhYYSMiIiLpU/NJB0zYiIiISPIENR8SZcJGBfonbZeqQygxx3LtxcdXU3erMJL342zcTnyckFI2+1Hb9L8+/JG8R4WRvJ+mVm3Fx3vu7lNhJCXXtnKA+PjXm/tVGMn7+cy+tfh49rkYFUbyfsbX8hMfm1UbqbpA3sOjK4s+zonUfNKBmnefiIiISPpYYSMiIiLp4zVsRERERBKn5tewcUiUiIiISOJYYSMiIiLpU/MhUVbYiIiISPpkpbgUUUREBOrXrw8jIyNYWFigU6dOuHLlilIbQRAQHh4OGxsb6OnpwcfHB5cuXVJqo1AoMHz4cJiZmcHAwAAdOnTAvXv3itV9JmxEREREeTh69CiGDh2KkydPIiYmBpmZmWjVqhXS09PFNnPnzsWCBQuwdOlSxMfHw8rKCn5+fnj27JnYZuTIkdi+fTs2bdqEY8eO4fnz52jXrh2ysrKKHAuHRImIiEjyBBUMie7fr3yvwjVr1sDCwgJnzpxBs2bNIAgCFi1ahIkTJyIwMBAAsHbtWlhaWiIqKgqDBg1CamoqVq1ahZ9//hm+vr4AgPXr16Ny5co4ePAg/P39ixQLK2xEREQkfRqyUlsUCgXS0tKUFoVCUWgIqampAAATExMAwM2bN5GcnIxWrVqJbeRyOby9vXHixAkAwJkzZ5CRkaHUxsbGBjVr1hTbFKn7RW5JRERE9AmIiIiAsbGx0hIREVHgPoIgYPTo0WjSpAlq1qwJAEhOTgYAWFpaKrW1tLQUtyUnJ0NHRwcVKlTIt01RcEiUiIiIpK8U78MWFhaG0aNHK62Ty+UF7jNs2DCcP38ex44dyyM05dgEQci17l1FafM2VtiIiIhI+jRKb5HL5ShXrpzSUlDCNnz4cERHR+PIkSOoVKmSuN7KygoAclXKHjx4IFbdrKys8Pr1azx58iTfNkXtPhEREZG0yWSltxSRIAgYNmwYtm3bhsOHD8Pe3l5pu729PaysrBATEyOue/36NY4ePYpGjRoBAOrVqwdtbW2lNklJSbh48aLYpig4JEpERESUh6FDhyIqKgo7d+6EkZGRWEkzNjaGnp4eZDIZRo4ciVmzZsHJyQlOTk6YNWsW9PX10bNnT7Ft//79MWbMGJiamsLExARjx46Fm5ubOGu0KJiwERERkfSp4LYeK1asAAD4+PgorV+zZg369OkDAAgNDcXLly8xZMgQPHnyBA0bNsSBAwdgZGQktl+4cCG0tLTQrVs3vHz5Ei1btkRkZCQ0NTWLHAsTNiIiIpI+FSRsgiAU2kYmkyE8PBzh4eH5ttHV1cWSJUuwZMmSEsciqWvYfHx8MHLkyPc6hkwmw44dO0olHiIiIiIpkFTCVpjw8HC4uLjAwMAAFSpUgK+vL06dOvXRzm9vby/e9VgQBMybNw/Ozs6Qy+WoXLkyZs2aVeD+27Ztg4eHB8qXLw8DAwPUrl0bP//8s1Kb33//He3bt4eNjc17J5+3bt0SS7ZERERlmSCTldpSFpWphM3Z2RlLly7FhQsXcOzYMdjZ2aFVq1Z4+PDhBz/3+fPnkZKSgubNmwMARowYgZUrV2LevHn4+++/sWvXLjRo0KDAY5iYmGDixImIi4vD+fPn0bdvX/Tt2xe//fab2CY9PR21atXC0qVLSxzrhg0bcP36dfG5IAhYtmwZHj9+XOJjEhERqVQp3tajLJJc2JmZmRg2bBjKly8PU1NTTJo0SRxD7tmzJ3x9fVG1alXUqFEDCxYsQFpaGs6fP5/nsVq0aIFhw4YprUtJSYFcLsfhw4cBAHZ2dpg+fTp69uwJQ0ND2NjY5DnGvHPnTvj7+0MulyMxMRErVqzAzp070aFDB9jb26N27dqFzvbw8fFB586d4erqCgcHB4wYMQLu7u5KN+ELCAjAjBkzxN8ky0tSUhLatm0LPT092NvbIyoqCnZ2dli0aBGAN5XAkJAQfP/997h37x5at26N5ORk6OnpFRgfERERSZPkEra1a9dCS0sLp06dwnfffYeFCxdi5cqVudq9fv0aP/74I4yNjVGrVq08jzVgwABERUUp/T7Yhg0bYGNjI1bKAODbb7+Fu7s7/vrrL4SFhWHUqFFK90sBgOjoaHTs2BEAsGvXLlStWhW7d++Gvb097OzsMGDAgGJVsARBwKFDh3DlyhU0a9asyPsBQO/evXH//n3ExsZi69at+PHHH/HgwQNxe6NGjXDkyBHExcUhNjYWI0eOxPTp05mwERFR2aWC+7BJieRmiVauXBkLFy6ETCZDtWrVcOHCBSxcuBADBw4EAOzevRtBQUF48eIFrK2tERMTAzMzszyP1aVLFwwfPhw7d+5Et27dAPw3Ffftn4No3Lgxxo8fD+DNsOvx48excOFC+Pn5AQD+97//4dy5c2jTpg0A4MaNG7h9+za2bNmCdevWISsrC6NGjcJnn30mVu7yk5qaiooVK0KhUEBTUxPLly8Xz1MUf//9Nw4ePIj4+Hh4eHgAAFauXAknJyexzenTpzF27Fg0atQI2traWLRoEeLi4jBhwgTo6uoW+VxERESSoYJZolIiuQqbp6enUjLl5eWFa9euISsrCwDQvHlzJCQk4MSJE2jdujW6deumVF16m1wuR69evbB69WoAQEJCAs6dO5frQnwvL69czxMTE8Xn0dHRaNy4MUxMTAAA2dnZUCgUWLduHZo2bQofHx+sWrUKR44cwZUrV3Dnzh0YGhqKy9uTEYyMjJCQkID4+HjMnDkTo0ePRmxsbJFfnytXrkBLSwt169YV1zk6Oir9qOzVq1exZs0aDB48GJUqVcL+/fthaWmJFy9e5HlMhUKBtLQ0peXtqiQRERGpluQqbIUxMDCAo6MjHB0d4enpCScnJ6xatQphYWF5th8wYABq166Ne/fuYfXq1WjZsiVsbW0LPc/bSePbw6EAYG1tDS0tLTg7O4vrXF1dAQB37twRk8ocOYkeAGhoaMDR0REAULt2bSQmJiIiIiLXTfnyk989Yd5e36tXLwBvZonm9GXo0KH5HjMiIgLTpk1TWjd16tQC7ylDRET0Ual5hU1yCdvJkydzPXdycsr3bsCCIBRYDXJzc4OHhwd++uknREVF5TmhIK9zuri4AACeP3+OI0eOYNmyZeL2xo0bIzMzE9evX4eDgwOAN1UtALC1tYWWlpaYlBWmsPjf5eLigszMTJw9exb16tUDAPzzzz94+vRprrZ2dnaIjIws9JhhYWEYPXq00rqCfgSXiIjoo1PvfE16Cdvdu3cxevRoDBo0CH/99ReWLFmC+fPnIz09HTNnzkSHDh1gbW2NlJQULF++HPfu3UPXrl0LPOaAAQMwbNgw6Ovro3Pnzrm2Hz9+HHPnzkWnTp0QExODLVu2YM+ePQCA/fv3w8nJCVWrVhXb+/r6om7duujXrx8WLVqE7OxsDB06FH5+fkpVt3dFRETAw8MDDg4OeP36Nfbu3Yt169aJP30BvEkQ//nnH/H5zZs3kZCQABMTE1SpUgUuLi7w9fXFF198gRUrVkBbWxtjxowRf9OsJORyORM0IiKSNIEVNmnp3bs3Xr58iQYNGkBTUxPDhw/HF198AYVCgb///htr167Fo0ePYGpqivr16+OPP/5AjRo1Cjxmjx49MHLkSPTs2TPPi+7HjBmDM2fOYNq0aTAyMsL8+fPh7+8P4M3tPN4eDgXeDGvu2rULw4cPR7NmzWBgYICAgADMnz+/wDjS09MxZMgQ3Lt3D3p6enBxccH69evRvXt3sc2ff/6pNIM1p/IVEhIiVsvWrVuH/v37o1mzZrCyskJERAQuXbrECQVERESfKEklbG9ffP921Ql48ztc27ZtK/QYeV3j9eTJE7x69Qr9+/fPc59y5cph8+bNudZnZWVh79692LdvX65tNjY22Lp1a6HxvG3GjBmYMWNGgW18fHwK/e0ya2tr7N27V3x+7949PHjwoMjDsERERGVOGb0dR2mRVMJW2jIyMpCUlITx48fD09NTaWZlUaSkpGDUqFGoX7/+B4qwZA4fPoznz5/Dzc0NSUlJCA0NhZ2dXbHv50ZERFRmcEj003X8+HE0b94czs7O+PXXX4u9v4WFBSZNmvQBIns/GRkZmDBhAm7cuAEjIyM0atQIGzZsgLa2tqpDIyIiog/gk07YijK8mHPri7LE399fvMaOiIhILah3ge3TTtiIiIjo06AhuVv9f1xq3n0iIiIi6WOFjYiIiCRPzSeJMmEjIiIi6WPCRkRERCRxJf01n08Fr2EjIiIikjhW2IiIiEjy1LzAxoSNiIiIpE/dEzYOiRIRERFJHCtsREREJHkyNS8xMWEjIiIiyeOQKBERERFJGitsREREJHkaal5hY8JGREREkschUSIiIiKSNFbYiIiISPLUvcLGhI2IiIgkT91/S5QJGxEREUmeut+HTSYIgqDqIIiIiIgK4rbuj1I71oXeTUvtWB8LK2xEREQkeWo+IsqEjYiIiKSPCRtRAV5kHld1CCWmr9VYfPw847AKI3k/htotxMcPXkWrMJKSs9DtID6+8WyXCiN5P1WN2ouPr6eVzX44lPuvD9dSd6swkvfjZNxOfDz/QowKI3k/Y9z8xMfm1UapMJKSe3hloapDUAtM2IiIiEjyWGEjIiIikjh1/2kqNZ8kS0RERCR9rLARERGR5HFIlIiIiEji1D1h45AoERERkcSxwkZERESSJ1PzWQdM2IiIiEjy1H1IlAkbERERSZ66J2y8ho2IiIhI4lhhIyIiIslT9wobEzYiIiKSPDWfc8AhUSIiIiKpY4WNiIiIJI9DokREREQSJ1PzMUE17z4RERGR9Kk8YfPx8cHIkSPf6xgymQw7duwolXiIiIhIemSy0lvKIpUnbIUJDw+Hi4sLDAwMUKFCBfj6+uLUqVMf7fz29vbYv3//Rztfcdy6dQsymQwJCQmqDoWIiOiDkslkpbaURZJP2JydnbF06VJcuHABx44dg52dHVq1aoWHDx9+8HOfP38eKSkpaN68+Qc/FxEREVF+JJGwZWZmYtiwYShfvjxMTU0xadIkCIIAAOjZsyd8fX1RtWpV1KhRAwsWLEBaWhrOnz+f57FatGiBYcOGKa1LSUmBXC7H4cOHAQB2dnaYPn06evbsCUNDQ9jY2GDJkiW5jrVz5074+/tDLpcDAI4fPw5vb2/o6+ujQoUK8Pf3x5MnTwAA2dnZmDNnDhwdHSGXy1GlShXMnDkz3z7HxsZCJpNhz549qFWrFnR1ddGwYUNcuHABAJCamgo9Pb1c1b1t27bBwMAAz58/h729PQCgTp06kMlk8PHxAZD3v0Ls7OwKeguIiIgkjUOiErB27VpoaWnh1KlT+O6777Bw4UKsXLkyV7vXr1/jxx9/hLGxMWrVqpXnsQYMGICoqCgoFApx3YYNG2BjY6NUKfv222/h7u6Ov/76C2FhYRg1ahRiYmKUjhUdHY2OHTsCABISEtCyZUvUqFEDcXFxOHbsGNq3b4+srCwAQFhYGObMmYPJkyfj8uXLiIqKgqWlZaF9//rrrzFv3jzEx8fDwsICHTp0QEZGBoyNjdG2bVts2LBBqX1UVBQ6duwIQ0NDnD59GgBw8OBBJCUlYdu2bQCApKQkcfnnn3/g6OiIZs2aFRoLERGRVKkqYfv999/Rvn172NjY5HnNfJ8+fXIVSTw9PZXaKBQKDB8+HGZmZjAwMECHDh1w7969YsUhidt6VK5cGQsXLoRMJkO1atVw4cIFLFy4EAMHDgQA7N69G0FBQXjx4gWsra0RExMDMzOzPI/VpUsXDB8+HDt37kS3bt0AAGvWrBFf0ByNGzfG+PHjAbwZdj1+/DgWLlwIPz8/AMD//vc/nDt3Dm3atAEAzJ07Fx4eHli+fLl4jBo1agAAnj17hsWLF2Pp0qUICQkBADg4OKBJkyaF9n3q1KniOdeuXYtKlSph+/bt6NatG4KDg9G7d2+8ePEC+vr6SEtLw549e7B161YAgLm5OQDA1NQUVlZW4jFzHguCgC5dusDY2Bg//PBDobEQERFJlaoqY+np6ahVqxb69u2LLl265NmmdevWWLNmjfhcR0dHafvIkSOxa9cubNq0CaamphgzZgzatWuHM2fOQFNTs0hxSKLC5unpqZRMeXl54dq1a2L1qnnz5khISMCJEyfQunVrdOvWDQ8ePMjzWHK5HL169cLq1asBvKmMnTt3Dn369FFq5+Xllet5YmKi+Dw6OhqNGzeGiYmJeJyWLVvmec7ExEQoFIp8twcEBMDQ0BCGhoZikpdXHCYmJqhWrZoYR9u2baGlpYXo6GgAwNatW2FkZIRWrVrleZ53TZgwAXFxcdixYwf09PTybadQKJCWlqa0vF2hJCIiUlcBAQGYMWMGAgMD820jl8thZWUlLjm5A/DmEqdVq1Zh/vz58PX1RZ06dbB+/XpcuHABBw8eLHIckkjYCmNgYABHR0d4enpi1apV0NLSwqpVq/JtP2DAAMTExODevXtYvXo1WrZsCVtb20LP83bS+PZwKIACE56CtgHAypUrkZCQgISEBOzdu7fIcejo6OCzzz5DVFQUgDfDod27d4eWVuGF0fXr12PhwoXYvn07KlWqVGDbiIgIGBsbKy0RERGFnoOIiOhj0ZCV3lLahYrY2FhYWFjA2dkZAwcOVCoqnTlzBhkZGUrFFhsbG9SsWRMnTpwoev9LHF0pOnnyZK7nTk5O+ZYJBUEo8IV1c3ODh4cHfvrpJ0RFRaFfv35FOqeLiwsA4Pnz5zhy5Ag6dOggbnd3d8ehQ4fyPJ+TkxP09PTy3V6xYkU4OjrC0dExV+L4dhxPnjzB1atXxTgAIDg4GPv378elS5dw5MgRBAcHi9tySq45lcgccXFxGDBgAH744Ydc4+h5CQsLQ2pqqtISFhZW6H5EREQfS2kmbKVZqAgICMCGDRtw+PBhzJ8/H/Hx8WjRooWYpyQnJ0NHRwcVKlRQ2s/S0hLJyclFPo8krmG7e/cuRo8ejUGDBuGvv/7CkiVLMH/+fKSnp2PmzJno0KEDrK2tkZKSguXLl+PevXvo2rVrgcccMGAAhg0bBn19fXTu3DnX9uPHj2Pu3Lno1KkTYmJisGXLFuzZswcAsH//fjg5OaFq1api+7CwMLi5uWHIkCEYPHgwdHR0cOTIEXTt2hVmZmYYN24cQkNDoaOjg8aNG+Phw4e4dOkS+vfvX2Cc33zzDUxNTWFpaYmJEyfCzMwMnTp1Erd7e3vD0tISwcHBsLOzU0rALCwsxJmklSpVgq6uLl6+fInOnTsjKCgI/v7+4odBU1NTvObtXXK5XJwJS0RE9KkLCwvD6NGjldaV9L+D3bt3Fx/XrFkTHh4esLW1xZ49ewocRhUEoVj3hJNEha137954+fIlGjRogKFDh2L48OH44osvoKmpib///htdunSBs7Mz2rVrh4cPH+KPP/7IdS3Yu3r06AEtLS307NkTurq6ubaPGTMGZ86cQZ06dTB9+nTMnz8f/v7+AN7czuPt4VDgzcSEAwcO4Ny5c2jQoAG8vLywc+dOcXhy8uTJGDNmDKZMmQJXV1d079493+vs3jZ79myMGDEC9erVQ1JSEqKjo5UuVpTJZOjRowfOnTunVF0DAC0tLXz33Xf44YcfYGNjg44dO+Lvv//Gv//+i7Vr18La2lpc6tevX2gsREREUqUhE0ptkcvlKFeunNJSWoULa2tr2Nra4tq1awDeTAR8/fq1eBuwHA8ePCjS3SRyqLzCFhsbKz5esWKF0jZdXV3xVhUFybln29uePHmCV69e5VvhKleuHDZv3pxrfVZWFvbu3Yt9+/bl2ubt7Y3jx4/neTwNDQ1MnDgREydOLDTetzVp0gQXL14ssM3cuXMxd+7cPLcNGDAAAwYMUFqX1+tBRERUlmmUkfunpaSk4O7du7C2tgYA1KtXD9ra2oiJiRHvXpGUlISLFy/m+9/2vKg8YSttGRkZSEpKwvjx4+Hp6Ym6desWa/+UlBSMGjWKFSkiIiLC8+fP8c8//4jPb968iYSEBJiYmMDExATh4eHo0qULrK2tcevWLUyYMAFmZmbi5VjGxsbo378/xowZA1NTU5iYmGDs2LFwc3ODr69vkeP45BK248ePo3nz5nB2dsavv/5a7P0tLCwwadKkDxAZERERlZSqruH6888/lW68n3PtW0hICFasWIELFy5g3bp1ePr0KaytrdG8eXNs3rwZRkZG4j4LFy6ElpYWunXrhpcvX6Jly5aIjIws8j3YgE8wYfPx8Sl0SPDWrVsfJ5gCFCVOIiIiekNDppr/Zhb23+vffvut0GPo6upiyZIlef4MZlFJYtIBEREREeXvk6uwERER0aenrEw6+FCYsBEREZHkqfuQIBM2IiIikjx1r7Cpe8JKREREJHmssBEREZHkyVQ0S1QqmLARERGR5HFIlIiIiIgkjRU2IiIikjx1rzAxYSMiIiLJU9UvHUiFuiesRERERJLHChsRERFJnrpPOmDCRkRERJKn7kOC6t5/IiIiIsljhY2IiIgkj0OiRERERBKn7rNEmbARERGR5Kl7hU0mCIJ6p6xEREQkeQOOxZbasVY28Sm1Y30srLARERGR5Kn7LEkmbERERCR5vIaNqABZwnlVh1BimjJ38XFm9jkVRvJ+tDRqiY+fZxxWYSQlZ6jdQnyc9GKXCiN5P9b67cXHfz/drcJISs6lfDvxcfzDPSqM5P3UN28rPh4Wd0SFkbyfpV7Nxcd6VXqoMJKSe3lno6pDUAtM2IiIiEjy1H3SARM2IiIikjx1T9jU/Ro+IiIiIsljhY2IiIgkT90rTEzYiIiISPLUfZaouiesRERERJLHChsRERFJnrpPOmDCRkRERJKn7kOCTNiIiIhI8tS9wqbuCSsRERGR5LHCRkRERJInU/NZokzYiIiISPI4JEpEREREksYKGxEREUmeuleYmLARERGR5PGXDoiIiIhI0lhhIyIiIslT90kHTNiIiIhI8tQ9YZPckOidO3fQvn17GBgYwMzMDF999RVev36t1EYQBMybNw/Ozs6Qy+WoXLkyZs2aJW7ftm0b/Pz8YG5ujnLlysHLywu//fZbieKJjY2FtbU1BEGaY+fh4eGoXbu2qsMgIiKiD0hSFbasrCy0bdsW5ubmOHbsGFJSUhASEgJBELBkyRKx3YgRI3DgwAHMmzcPbm5uSE1NxaNHj8Ttv//+O/z8/DBr1iyUL18ea9asQfv27XHq1CnUqVOnWDFFR0ejQ4cOkMnUPLUnIiJSIU1VB6BiH7TC5uPjg+HDh2PkyJGoUKECLC0t8eOPPyI9PR19+/aFkZERHBwcsG/fPgDAgQMHcPnyZaxfvx516tSBr68v5s+fj59++glpaWkAgMTERKxYsQI7d+5Ehw4dYG9vj9q1a8PX11c876JFixAaGor69evDyckJs2bNgpOTE3bt2gUAePXqFWrUqIEvvvhC3OfmzZswNjbGTz/9pNSHnIQNALKzszFnzhw4OjpCLpejSpUqmDlzptj23r17CAoKgomJCQwMDODh4YFTp07l+/r06dMHnTp1wrRp02BhYYFy5cph0KBBYkXxhx9+QMWKFZGdna20X4cOHRASEoLIyEhMmzYN586dg0wmg0wmQ2RkJCIjI8Xnby/h4eHFfQuJiIgkQUMmlNpSFn3wIdG1a9fCzMwMp0+fxvDhw/Hll1+ia9euaNSoEf766y/4+/vj888/x4sXLxAXF4eaNWvCxsZG3N/f3x8KhQJnzpwBAOzatQtVq1bF7t27YW9vDzs7OwwYMACPHz/ON4bs7Gw8e/YMJiYmAABdXV1s2LABa9euxY4dO5CVlYXPP/8czZs3x8CBA8X9Ll26hOTkZLRs2RIAEBYWhjlz5mDy5Mm4fPkyoqKiYGlpCQB4/vw5vL29cf/+fURHR+PcuXMIDQ3NlWy969ChQ0hMTMSRI0ewceNGbN++HdOmTQMAdO3aFY8ePcKRI0fE9k+ePMFvv/2G4OBgdO/eHWPGjEGNGjWQlJSEpKQkdO/eHd27dxefJyUlYePGjdDS0kLjxo2L89YRERFJhoas9Jay6IMPidaqVQuTJk0C8CbhmT17NszMzMTEaMqUKVixYgXOnz+P5ORkMQHKUaFCBejo6CA5ORkAcOPGDdy+fRtbtmzBunXrkJWVhVGjRuGzzz7D4cOH84xh/vz5SE9PR7du3cR1tWvXxowZMzBw4ED06NED169fx44dO5T227lzJ/z9/aGrq4tnz55h8eLFWLp0KUJCQgAADg4OaNKkCQAgKioKDx8+RHx8vJgYOjo6Fvr66OjoYPXq1dDX10eNGjXwzTff4Ouvv8b06dNhYmKC1q1bIyoqSkwat2zZAhMTE7Rs2RKampowNDSElpYWrKyslI6rp6cHALh+/TqGDRuGWbNmwc/Pr9B4iIiISHo+eIXN3d1dfKypqQlTU1O4ubmJ63IStAcPHgBAnteKCYIgrs/OzoZCocC6devQtGlT+Pj4YNWqVThy5AiuXLmSa9+NGzciPDwcmzdvhoWFhdK2MWPGoFq1aliyZAnWrFkDMzMzpe05w67Am6FYhUIhJk7vSkhIQJ06dcRk7W137tyBoaGhuLw9QaJWrVrQ19cXn3t5eeH58+e4e/cuACA4OBhbt26FQqEAAGzYsAFBQUHQ1Cx8ND81NRXt2rVDQEAAvv7663zbKRQKpKWlKS055yMiIpICda+wffCETVtbW+m5TCZTWvd2ImZlZSVW0nI8efIEGRkZYmJnbW0NLS0tODs7i21cXV0BvEmM3rZ582b0798fv/zyi9I1bjkePHiAK1euQFNTE9euXVPalpycjL/++gtt27YF8F/FKj8FbbexsUFCQoK4DB48uMBjAf+9Lu3bt0d2djb27NmDu3fv4o8//kCvXr0K3T8rKwvdu3dHuXLlcl2X966IiAgYGxsrLREREYWeg4iI6GPRlJXeUhZJ6rYeXl5euHjxIpKSksR1Bw4cgFwuR7169QAAjRs3RmZmJq5fvy62uXr1KgDA1tZWXLdx40b06dMHUVFRYtL1rn79+qFmzZpYt24dQkNDcfnyZXFbdHQ0vLy8xKqbk5MT9PT0cOjQoTyP5e7ujoSEhDyvpdPS0oKjo6O4vF2FO3fuHF6+fCk+P3nyJAwNDVGpUiUAbxLBwMBAbNiwARs3boSzs7P4WgBvhlSzsrJynXPUqFG4cOECtm/fDl1d3TxjzhEWFobU1FSlJSwsrMB9iIiI6OOR1G09WrVqherVq+Pzzz/Ht99+i8ePH2Ps2LEYOHAgypUrBwDw9fVF3bp10a9fPyxatAjZ2dkYOnQo/Pz8xKrbxo0b0bt3byxevBienp5i1U5PTw/GxsYAgGXLliEuLg7nz59H5cqVsW/fPgQHB+PUqVPQ0dFBdHQ0OnbsKMamq6uLcePGITQ0FDo6OmjcuDEePnyIS5cuoX///ujRowdmzZqFTp06ISIiAtbW1jh79ixsbGzg5eWVb59fv36N/v37Y9KkSbh9+zamTp2KYcOGQUPjv1w6ODgY7du3x6VLl3JV1+zs7HDz5k0kJCSgUqVKMDIyQlRUFJYvX47t27dDQ0ND7H/OkOy75HI55HJ5Sd4yIiKij6KsDmWWFklV2DQ1NbFnzx7o6uqicePG6NatGzp16oR58+aJbTQ0NLBr1y6YmZmhWbNmaNu2LVxdXbFp0yaxzQ8//IDMzEwMHToU1tbW4jJixAgAwN9//42vv/4ay5cvR+XKlQG8SeCePn2KyZMnIz09HYcOHRKvX8sxefJkjBkzBlOmTIGrqyu6d+8uXnuno6ODAwcOwMLCAm3atIGbmxtmz55d6LVmLVu2hJOTE5o1a4Zu3bqhffv2uW6/0aJFC5iYmODKlSvo2bOn0rYuXbqgdevWaN68OczNzbFx40YcPXoUWVlZ6NChg1L/334diYiIyhJ1v62HTJDqLfxVaNu2bZg0aZLSEOmH0KdPHzx9+jTX7FQpyRLOqzqEEtOU/TfhJTP7nAojeT9aGrXEx88z8p4JLXWG2i3Ex0kvdqkwkvdjrd9efPz3090qjKTkXMq3Ex/HP9yjwkjeT33z/y51GRZ3pICW0rbUq7n4WK9KDxVGUnIv72z8KOdZfOlAqR1rRI1WpXasj0VSQ6JSYWhoiDlz5qg6DCIiIvp/6j4kyoQtD61alb3Mm4iI6FOm7j9NxYRNhSIjI1UdAhEREZUBTNiIiIhI8jgkSkRERCRxZXV2Z2lhwkZERESSV1Z/oaC0SOo+bERERESUGxM2IiIikjxV/fj777//jvbt28PGxgYymSzXvVMFQUB4eDhsbGygp6cHHx8fXLp0SamNQqHA8OHDYWZmBgMDA3To0AH37t0rXv+LFzYRERHRx6eqhC09PR21atXC0qVL89w+d+5cLFiwAEuXLkV8fDysrKzg5+eHZ8+eiW1GjhyJ7du3Y9OmTTh27BieP3+Odu3a5flb4PnhNWxERERE+QgICEBAQECe2wRBwKJFizBx4kQEBgYCANauXQtLS0tERUVh0KBBSE1NxapVq/Dzzz/D19cXALB+/XpUrlwZBw8ehL+/f5HiYIWNiIiIJK80K2wKhQJpaWlKi0KhKHZMN2/eRHJystIN9+VyOby9vXHixAkAwJkzZ5CRkaHUxsbGBjVr1hTbFKn/xY6OiIiI6CPTlAmltkRERMDY2FhpiYiIKHZMycnJAABLS0ul9ZaWluK25ORk6OjooEKFCvm2KQoOiRIREZFaCQsLw+jRo5XWyeXyEh9PJlO+ME4QhFzr3lWUNm9jhY2IiIgkT6MUF7lcjnLlyiktJUnYrKysACBXpezBgwdi1c3KygqvX7/GkydP8m1TFEzYiIiISPJUNUu0IPb29rCyskJMTIy47vXr1zh69CgaNWoEAKhXrx60tbWV2iQlJeHixYtim6LgkCgRERFRPp4/f45//vlHfH7z5k0kJCTAxMQEVapUwciRIzFr1iw4OTnByckJs2bNgr6+Pnr27AkAMDY2Rv/+/TFmzBiYmprCxMQEY8eOhZubmzhrtCiYsBEREZHkqerH3//88080b95cfJ5z7VtISAgiIyMRGhqKly9fYsiQIXjy5AkaNmyIAwcOwMjISNxn4cKF0NLSQrdu3fDy5Uu0bNkSkZGR0NTULHIcTNiIiIhI8jRV9OPvPj4+EIT8zy2TyRAeHo7w8PB82+jq6mLJkiVYsmRJieNgwkZERESSp6oKm1Rw0gERERGRxMmEgup8RERERBKw686+UjtW+yp5/9SUlHFIlIiIiCSPQ6JEREREJGmssFGBElJ2qzqEEqtt2k58fO5x2e1HLZP/+vHXoz0qjKTk6pq1FR+fflg2+wAADcz/68cfyWWzH02t/uvD4ft7VRjJ+2lh00Z8PO3sQRVG8n6m1vnvPlyV3b9RYSQld/f8lI9yHk01r7AxYSMiIiLJ01DRbT2kgkOiRERERBLHChsRERFJnrpXmJiwERERkeRxligRERERSRorbERERCR5nCVKREREJHHqPkuUCRsRERFJHq9hIyIiIiJJY4WNiIiIJE/dK2xM2IiIiEjy1H1IUN37T0RERCR5rLARERGR5Mk4JEpEREQkbWqer3FIlIiIiEjqWGEjIiIiyeOQKBEREZHEqfuQ4Afrf2RkJMqXL/+hDv9B9OnTB506dVJ1GERERERKVJ6wLlu2DK6urtDT00O1atWwbt06pe0+Pj6QyWS5lrZt2360GPv06YPx48d/tPMVl52dHRYtWqTqMIiIiD4YmUwotaUsUumQ6IoVKxAWFoaffvoJ9evXx+nTpzFw4EBUqFAB7du3BwBs27YNr1+/FvdJSUlBrVq10LVr148SY3Z2Nvbs2YPo6OiPcj4iIiLKTc0vYStehW3Xrl0oX748srOzAQAJCQmQyWT4+uuvxTaDBg1Cjx49xOc7duyAs7MzdHV14efnh7t374rbfv75ZwwaNAjdu3dH1apVERQUhP79+2POnDliGxMTE1hZWYlLTEwM9PX1xYTt4cOHsLKywqxZs8R9Tp06BR0dHRw4cCDfvmRlZWH06NEoX748TE1NERoaCkHInXUfP34cGhoaaNiwIQDg3r17CAoKgomJCQwMDODh4YFTp06J7aOjo+Hh4QFdXV2YmZkhMDCwwNdUJpNhxYoVCAgIgJ6eHuzt7bFlyxZxu5eXV67q3sOHD6GtrY0jR47Ax8cHt2/fxqhRo8TqI5B/ZfLWrVsFxkNERCRFMlnpLWVRsRK2Zs2a4dmzZzh79iwA4OjRozAzM8PRo0fFNrGxsfD29gYAvHjxAjNnzsTatWtx/PhxpKWlISgoSGyrUCigq6urdA49PT2cPn0aGRkZecawatUqBAUFwcDAAABgbm6O1atXIzw8HH/++SeeP3+OXr16YciQIWjVqlW+fZk/fz5Wr16NVatW4dixY3j8+DG2b9+eq110dDTat28PDQ0NPH/+HN7e3rh//z6io6Nx7tw5hIaGignsnj17EBgYiLZt2+Ls2bM4dOgQPDw8Cn1dJ0+ejC5duuDcuXPo1asXevTogcTERABAcHAwNm7cqJRMbt68GZaWlvD29sa2bdtQqVIlfPPNN0hKSkJSUhKAN5XJnOdJSUkIDAxEtWrVYGlpWWg8REREJC3FStiMjY1Ru3ZtxMbGAniTnI0aNQrnzp3Ds2fPkJycjKtXr8LHxwcAkJGRgaVLl8LLywv16tXD2rVrceLECZw+fRoA4O/vj5UrV+LMmTMQBAF//vknVq9ejYyMDDx69CjX+U+fPo2LFy9iwIABSuvbtGmDgQMHIjg4GIMHD4auri5mz55dYF8WLVqEsLAwdOnSBa6urvj+++9hbGycq110dDQ6duwIAIiKisLDhw+xY8cONGnSBI6OjujWrRu8vLwAADNnzkRQUBCmTZsGV1dX1KpVCxMmTCj0de3atSsGDBgAZ2dnTJ8+HR4eHliyZAkAoHv37rh//z6OHTsmto+KikLPnj2hoaEBExMTaGpqwsjISKxCAsqVyY0bN+Lw4cOIjo6Gnp5eofEQERFJjawUl7Ko2JMOfHx8EBsbC0EQ8Mcff6Bjx46oWbMmjh07hiNHjsDS0hIuLi4AAC0tLaUKk4uLC8qXLy9WjyZPnoyAgAB4enpCW1sbHTt2RJ8+fQAAmpqauc69atUq1KxZEw0aNMi1bd68ecjMzMQvv/yCDRs2iJW7O3fuwNDQUFxmzZqF1NRUJCUliYlWXrECQGJiIu7duwdfX18Ab4aA69SpAxMTkzxfm4SEBLRs2TLPbbNmzVKK486dO+K2t+PIeZ7zGpmbm8PPzw8bNmwAANy8eRNxcXEIDg7O8zzv2rdvH8aPH4/NmzfD2dk5zzYKhQJpaWlKi0KhKNLxiYiIPgYNWektZVGJErY//vgD586dg4aGBqpXrw5vb28cPXpUaTg0hyyPweKcdXp6eli9ejVevHiBW7du4c6dO7Czs4ORkRHMzMyU9nnx4gU2bdqUq7qW48aNG7h//z6ys7Nx+/Ztcb2NjQ0SEhLEZfDgwUXua3R0NPz8/MSqVGHVqYK2Dx48WCkOGxubAo/19usWHByMX3/9FRkZGYiKikKNGjVQq1atQuO/fPkygoKCMHv27AKHhyMiImBsbKy0REREFHp8IiIi+jiKnbDlXMe2aNEieHt7QyaTwdvbG7GxsbkStszMTPz555/i8ytXruDp06diBS6HtrY2KlWqBE1NTWzatAnt2rWDhoZyaL/88gsUCgV69eqVK6bXr18jODgY3bt3x4wZM9C/f3/8+++/AN5UzhwdHcXFxMQExsbGsLa2xsmTJ5ViPXPmjNJxd+7ciQ4dOojP3d3dkZCQgMePH+f52ri7u+PQoUN5bjMxMVGKQ0vrvwm6b8eR8/zt16hTp0549eoV9u/fj6ioqFyvgY6ODrKyspTWpaSkoH379ggMDMSoUaPyjClHWFgYUlNTlZawsLAC9yEiIvqY1H1ItNi39ci5jm39+vVYvHgxgDdJXNeuXZGRkSFevwa8ScSGDx+O7777Dtra2hg2bBg8PT3FIc2rV6/i9OnTaNiwIZ48eYIFCxbg4sWLWLt2ba7zrlq1Cp06dYKpqWmubRMnTkRqaiq+++47GBoaYt++fejfvz92796dbz9GjBiB2bNnw8nJCa6urliwYAGePn0qbn/w4AHi4+OxY8cOcV2PHj0wa9YsdOrUCREREbC2tsbZs2dhY2MDLy8vTJ06FS1btoSDgwOCgoKQmZmJffv2ITQ0tMDXdMuWLfDw8ECTJk2wYcMGnD59GqtWrRK3GxgYoGPHjpg8eTISExPRs2dPpf3t7Ozw+++/IygoCHK5XJydqqenh/DwcCQnJ4ttzc3Ncw03y+VyyOXyAmMkIiJSpbI6u7O0lOjGuc2bN0dWVpaYnFWoUAHVq1eHubk5XF1dxXb6+voYN24cevbsCS8vL+jp6WHTpk3i9qysLMyfPx+1atWCn58fXr16hRMnTsDOzk7pfFevXsWxY8fQv3//XLHExsZi0aJF+Pnnn1GuXDloaGjg559/xrFjx7BixYp8+zBmzBj07t0bffr0gZeXF4yMjNC5c2dx+65du9CwYUNYWFiI63JuFWJhYYE2bdrAzc0Ns2fPFhMgHx8fbNmyBdHR0ahduzZatGihdMuP/EybNg2bNm2Cu7s71q5diw0bNqB69epKbYKDg3Hu3Dk0bdoUVapUUdr2zTff4NatW3BwcIC5uTkA4Pfff8elS5dgZ2cHa2trcXn7tipERERUNsiEvG4+RujQoQOaNGlSaHXsfclkMmzfvl2yP4mVkJJ/lVLqapu2Ex+fe1x2+1HL5L9+/PVojwojKbm6Zv/9Msnph2WzDwDQwPy/fvyRXDb70dTqvz4cvr9XhZG8nxY2bcTH084eVGEk72dqHV/xcWX3b1QYScndPT/lo5wn8Wnp/R13Ld+u8EYSwx9/z0eTJk2UbgBMREREqqPmI6JM2PLzoStrREREREXFhE3FOCJNRERUuLJ6/7TSwoSNiIiIJE/N8zUmbERERCR9Mpl6j0iV6LYeRERERPTxsMJGREREkschUSIiIiKJ4y8dEBEREZGkscJGREREkqfuFSYmbERERCR5HBIlIiIiIkljhY2IiIgkT80LbEzYiIiISPo4JEpEREREksYKGxEREUmemhfYmLARERGR9GmoecbGhI2IiIgkT83zNV7DRkRERCR1rLARERGR5MlkgqpDUCmZIAjq/QoQERGR5P37MrrUjmWp16HUjvWxcEiUiIiISOKYsBEREZHkyWSltxRVeHg4ZDKZ0mJlZSVuFwQB4eHhsLGxgZ6eHnx8fHDp0qUP0Htew0aFuJq6W9UhlJizcTvx8afSj7+fls1+uJT/rw9303epMJL3U9mgvfj4XhntR6W3+lBWP0+A8mdq4cUYFUbyfkbV9BMfW7p+rcJISu7fxG8/ynlUNUu0Ro0aOHjwoPhcU1NTfDx37lwsWLAAkZGRcHZ2xowZM+Dn54crV67AyMioVONghY2IiIgoH1paWrCyshIXc3NzAG+qa4sWLcLEiRMRGBiImjVrYu3atXjx4gWioqJKPQ4mbERERCR5GqW4FMe1a9dgY2MDe3t7BAUF4caNGwCAmzdvIjk5Ga1atRLbyuVyeHt748SJEyXuZ344JEpERESSV5o//q5QKKBQKJTWyeVyyOVypXUNGzbEunXr4OzsjH///RczZsxAo0aNcOnSJSQnJwMALC0tlfaxtLTE7du3Sy/Y/8cKGxEREamViIgIGBsbKy0RERG52gUEBKBLly5wc3ODr68v9uzZAwBYu3at2Eb2TiYpCEKudaWBCRsRERGVAbJSW8LCwpCamqq0hIWFFRqBgYEB3NzccO3aNXG2aE6lLceDBw9yVd1KAxM2IiIikjxZKf5PLpejXLlySsu7w6F5USgUSExMhLW1Nezt7WFlZYWYmP9mKb9+/RpHjx5Fo0aNSr3/vIaNiIiIJE8m+/g1prFjx6J9+/aoUqUKHjx4gBkzZiAtLQ0hISGQyWQYOXIkZs2aBScnJzg5OWHWrFnQ19dHz549Sz0WJmxEREREebh37x569OiBR48ewdzcHJ6enjh58iRsbW0BAKGhoXj58iWGDBmCJ0+eoGHDhjhw4ECp34MNYMJGREREZcLHv3Xupk2bCtwuk8kQHh6O8PDwDx4LEzYiIiKSPJnKfutAGjjpgIiIiEjiWGEjIiKiMkC9K2xM2IiIiEjyVDFLVErUu/dEREREZQArbERERFQGcEiUiIiISNI4S5SIiIiIJK1MJ2yRkZEoX758rvXNmjVDVFRUgfsuXboUHTp0+ECRfXyxsbGQyWR4+vSpqkMhIiIqdaX5W6JlUZlO2PKye/duJCcnIygoSFwnk8mwY8cOpXYDBw5EfHw8jh07lusYL1++hL6+Pv7+++8PHS4REREViUYpLmVP2Yy6AN999x369u0LDY2CuyaXy9GzZ08sWbIk17aYmBhUrlwZLi4uHypMIiIiKgaZTFZqS1n0QRK27OxszJkzB46OjpDL5ahSpQpmzpwJ4M0PqQYFBcHExAQGBgbw8PDAqVOnAADnzp1D8+bNYWRkhHLlyqFevXr4888/xeNGRkaiSpUq0NfXR+fOnZGSkqJ03kePHuHgwYNKQ512dnYAgM6dO0Mmk4nPAaBDhw7YsWMHXr58qXScnTt3Kh0jOjoaHh4e0NXVhZmZGQIDA8VtCoUCoaGhqFy5MuRyOZycnLBq1ap8X5ucYdwdO3bA2dkZurq68PPzw927dwEAV65cgUwmy1XdW7BgAezs7CAIAgBg7969cHZ2hp6eHpo3b45bt24ptffx8cnzQ/puOyIiIpK+D5KwhYWFYc6cOZg8eTIuX76MqKgoWFpa4vnz5/D29sb9+/cRHR2Nc+fOITQ0FNnZ2QCA4OBgVKpUCfHx8Thz5gzGjx8PbW1tAMCpU6fQr18/DBkyBAkJCWjevDlmzJihdN5jx45BX18frq6u4rr4+HgAwJo1a5CUlCQ+BwAPDw9kZGTg9OnT4rrs7Gzs3r0bHTt2BADs2bMHgYGBaNu2Lc6ePYtDhw7Bw8NDbN+7d29s2rQJ3333HRITE/H999/D0NCwwNfnxYsXmDlzJtauXYvjx48jLS1NHMKtVq0a6tWrhw0bNijtExUVhZ49e0Imk+Hu3bsIDAxEmzZtkJCQgAEDBmD8+PFK7bdt24akpCRxCQwMRLVq1WBpaVlgbERERNIkK8Wl7Cn123o8e/YMixcvxtKlSxESEgIAcHBwQJMmTfDjjz/i4cOHiI+Ph4mJCQDA0dFR3PfOnTv4+uuvxaFIJycncdvixYvh7+8vJibOzs44ceIE9u/fL7a5desWLC0tlYZDzc3NAQDly5eHlZWVUqwGBgYoX748bt26BW9vbwDAyZMnkZ2djUaNGgEAZs6ciaCgIEybNk3cr1atWgCAq1ev4pdffkFMTAx8fX0BAFWrVi30NcrIyMDSpUvRsGFDAMDatWvh6uqK06dPo0GDBggODsbSpUsxffp08TxnzpzBunXrAAArVqxA1apVsXDhQshkMlSrVg0XLlzAnDlzxHPkvL4AsHDhQhw+fBinTp2Cnp5erngUCgUUCoXSOrlcDrlcXmhfiIiIPoayOlmgtJR6hS0xMREKhQItW7bMtS0hIQF16tRRSibeNnr0aAwYMAC+vr6YPXs2rl+/rnRcLy8vpfbvPn/58iV0dXWLFa+enh5evHghPt+5cyfatWsnJn0JCQl59iVnm6amppjsvatGjRowNDSEoaEhAgICxPVaWlpKVToXFxeUL18eiYmJAICgoCDcvn0bJ0+eBABs2LABtWvXRvXq1QG8eS08PT2VxuHffS1y7Nu3D+PHj8fmzZvh7OycZ5uIiAgYGxsrLREREXm2JSIioo+v1BO2vCo4RdkGAOHh4bh06RLatm2Lw4cPo3r16ti+fTsAiNduFcTMzAxPnjwpVryPHz8Wq3DAm+vVcoZDC4u5sP7s3bsXCQkJSEhIwMqVK5W25XXRY846a2trNG/eXLw1ycaNG9GrVy+xXVFeCwC4fPkygoKCMHv2bLRq1SrfdmFhYUhNTVVawsLCinQOIiKij4OzREuVk5MT9PT0cOjQoVzb3N3dkZCQgMePH+e7v7OzM0aNGoUDBw4gMDAQa9asAQBUr15drDjlePd5nTp1kJycnCtp09bWRlZWVq5zXb9+Ha9evUKdOnUAANeuXcOtW7eUkht3d/c8+wIAbm5uyM7OxtGjR/PcbmtrC0dHRzg6OqJixYri+szMTKXJFFeuXMHTp0+VZqUGBwdj8+bNiIuLw/Xr15VuU1KU1yIlJQXt27dHYGAgRo0alWd8OeRyOcqVK6e0cDiUiIikhPdhK2W6uroYN24cQkNDsW7dOly/fh0nT57EqlWr0KNHD1hZWaFTp044fvw4bty4ga1btyIuLg4vX77EsGHDEBsbi9u3b+P48eOIj48XJxB89dVX2L9/P+bOnYurV69i6dKlStevAW8SNnNzcxw/flxpvZ2dHQ4dOpQrmfvjjz9QtWpVODg4AHgzHOrr6wt9fX2xzdSpU7Fx40ZMnToViYmJuHDhAubOnSseNyQkBP369cOOHTtw8+ZNxMbG4pdffinwNdLW1sbw4cNx6tQp/PXXX+jbty88PT3RoEEDsU1gYCDS0tLw5Zdfonnz5koJ3+DBg3H9+nWMHj0aV65cQVRUFCIjI5XOERgYCD09PYSHhyM5OVlc8kpciYiISNo+SF1w8uTJGDNmDKZMmQJXV1d0794dDx48gI6ODg4cOAALCwu0adMGbm5umD17NjQ1NaGpqYmUlBT07t0bzs7O6NatGwICAsSL/T09PbFy5UosWbIEtWvXxoEDBzBp0iSl82pqaqJfv365ZljOnz9fvLdaTjUNeDPUOHDgQPH5zp07lYZDgTe3x9iyZQuio6NRu3ZttGjRQrwNCfBmAsBnn32GIUOGwMXFBQMHDkR6enqBr4++vj7GjRuHnj17wsvLC3p6eti0aZNSm3LlyqF9+/Y4d+4cgoODlbZVqVIFW7duxa5du1CrVi18//33mDVrllKb33//HZcuXYKdnR2sra3FJef2IURERGWJut+HTSYU9YKoMuLff/9FjRo1cObMGdja2ubb7uLFi2jZsiWuXr0KY2NjPHr0SExo3p1NWpoiIyMxcuTIMvMTUldTd6s6hBJzNm4nPv5U+vH307LZD5fy//XhbvouFUbyfiobtBcf3yuj/aj0Vh/K6ucJUP5MLbwYo8JI3s+omn7iY0vXr1UYScn9m/jtRznPq6yThTcqIl1Nz1I71sdSNq+8K4ClpSVWrVqFO3fuFNju/v37WLduHYyNjQG8mXywYMGCD5qsEREREZVEqd+HTQreHdbMy7uzJp2dnfO97QURERGpluzTqzEVi3r3XgX69OlTZoZDiYiIpIO/dEBEREQkaWV1skBpYYWNiIiISOJYYSMiIqIyQL0rbEzYiIiISPI46YCIiIiIJI0VNiIiIioDOCRKREREJGll9UfbSwuHRImIiIgkjhU2IiIikjx1vw8bEzYiIiIqA9R7UFC9e09ERERUBrDCRkRERJKn7pMOmLARERFRGcCEjYiIiEjS1H3SAa9hIyIiIpI4VtiIiIioDFDvGhMTNiIiIpI8dZ90IBMEQVB1EEREREQFu1qKx3IuxWN9HOpdXySVUSgUCA8Ph0KhUHUo7+VT6Men0AeA/ZCST6EPwKfRj0+hD/9xLsWl7GGFjVQiLS0NxsbGSE1NRbly5VQdTol9Cv34FPoAsB9S8in0Afg0+vEp9IHeYIWNiIiISOKYsBERERFJHBM2IiIiIoljwkYqIZfLMXXqVMjlclWH8l4+hX58Cn0A2A8p+RT6AHwa/fgU+kBvcNIBERERkcSxwkZEREQkcUzYiIiIiCSOCRsRERGRxDFhIyIiIpI4JmxUJMuXL4e9vT10dXVRr149/PHHHwW2P3r0KOrVqwddXV1UrVoV33//fa42W7duRfXq1SGXy1G9enVs37692Oft06cPZDKZ0uLp6SnpfkVERKB+/fowMjKChYUFOnXqhCtXrhQ5Zin0ITw8PNfrbmVlVeI+qKofmZmZmDRpEuzt7aGnp4eqVavim2++QXZ29nv15UP269KlS+jSpQvs7Owgk8mwaNGiUotVlTGX9vciL6Xdr59++glNmzZFhQoVUKFCBfj6+uL06dOlGnNeSrsfkZGRub7PMpkMr169+pDdoOISiAqxadMmQVtbW/jpp5+Ey5cvCyNGjBAMDAyE27dv59n+xo0bgr6+vjBixAjh8uXLwk8//SRoa2sLv/76q9jmxIkTgqampjBr1iwhMTFRmDVrlqClpSWcPHmyWOcNCQkRWrduLSQlJYlLSkqKpPvl7+8vrFmzRrh48aKQkJAgtG3bVqhSpYrw/PnzIsUthT5MnTpVqFGjhtLr/uDBg2LHr+p+zJgxQzA1NRV2794t3Lx5U9iyZYtgaGgoLFq0qMR9+dD9On36tDB27Fhh48aNgpWVlbBw4cJSiVXVMZfm9+Jj9atnz57CsmXLhLNnzwqJiYlC3759BWNjY+HevXulEvPH6seaNWuEcuXKKX2fk5KSPlgfqGSYsFGhGjRoIAwePFhpnYuLizB+/Pg824eGhgouLi5K6wYNGiR4enqKz7t16ya0bt1aqY2/v78QFBRUrPOGhIQIHTt2LFZ/inP8t5VWv9714MEDAYBw9OjR4nZBZX2YOnWqUKtWrWLHmx9V9aNt27ZCv379lNoEBgYKvXr1KlE/3vUh+vU2W1vbUk/YpBLz+3wv8vKh+yUIgpCZmSkYGRkJa9euff+A8/Eh+rFmzRrB2Ni41GOl0sUhUSrQ69evcebMGbRq1UppfatWrXDixIk894mLi8vV3t/fH3/++ScyMjIKbJNzzOKcNzY2FhYWFnB2dsbAgQPx4MEDyfYrL6mpqQAAExOTQuOWUh+uXbsGGxsb2NvbIygoCDdu3ChW/FLoR5MmTXDo0CFcvXoVAHDu3DkcO3YMbdq0KVFfPka/PiQpxVzS70VePla/Xrx4gYyMjFKJOS8fsh/Pnz+Hra0tKlWqhHbt2uHs2bOl3wF6L0zYqECPHj1CVlYWLC0tldZbWloiOTk5z32Sk5PzbJ+ZmYlHjx4V2CbnmEU9b0BAADZs2IDDhw9j/vz5iI+PR4sWLaBQKCTZr3cJgoDRo0ejSZMmqFmzZoExS6kPDRs2xLp16/Dbb7/hp59+QnJyMho1aoSUlJRi9UHV/Rg3bhx69OgBFxcXaGtro06dOhg5ciR69OhR7H58rH59SFKJ+X2+F3n5WP0aP348KlasCF9f3/eOOS8fqh8uLi6IjIxEdHQ0Nm7cCF1dXTRu3BjXrl37IP2gktFSdQBUNshkMqXngiDkWldY+3fXF+WYhbXp3r27+LhmzZrw8PCAra0t9uzZg8DAwIK6VOQYCmv/7vriHHPYsGE4f/48jh07VmisxYnpQ/chICBAfOzm5gYvLy84ODhg7dq1GD16dPE7UYRzFqX9u+sLO+bmzZuxfv16REVFoUaNGkhISMDIkSNhY2ODkJCQEvWjKHG+b78+NFXHXBrfi7x8yH7NnTsXGzduRGxsLHR1dUsh2vyVdj88PT2VJms1btwYdevWxZIlS/Ddd9+VVtj0npiwUYHMzMygqamZ619vDx48yPWvthxWVlZ5ttfS0oKpqWmBbXKOWZLzAoC1tTVsbW0L/Zehqvr1tuHDhyM6Ohq///47KlWqVGC8Uu1DDgMDA7i5uZXoX+Sq7MfXX3+N8ePHIygoCMCb5PP27duIiIh474TtQ/XrQ5JCzO/7vcjLh+7XvHnzMGvWLBw8eBDu7u6lEnNePtb7o6Ghgfr167PCJjEcEqUC6ejooF69eoiJiVFaHxMTg0aNGuW5j5eXV672Bw4cgIeHB7S1tQtsk3PMkpwXAFJSUnD37l1YW1tLsl/Am3/dDhs2DNu2bcPhw4dhb29fYKxS7MO7FAoFEhMTC33dpdaPFy9eQEND+c+gpqZmqdzW40P160NSZcyl9b3Iy4fs17fffovp06dj//798PDwKLWY8/Kx3h9BEJCQkFCi7zN9QB9rdgOVXTnTyFetWiVcvnxZGDlypGBgYCDcunVLEARBGD9+vPD555+L7XOmkY8aNUq4fPmysGrVqlzTyI8fPy5oamoKs2fPFhITE4XZs2fne1uP/M777NkzYcyYMcKJEyeEmzdvCkeOHBG8vLyEihUrCmlpaZLt15dffikYGxsLsbGxSlPoX7x4Udy3RmV9GDNmjBAbGyvcuHFDOHnypNCuXTvByMhIPG9Z6UdISIhQsWJF8bYe27ZtE8zMzITQ0NAS9eNj9EuhUAhnz54Vzp49K1hbWwtjx44Vzp49K1y7dq1Mx1ya34uP1a85c+YIOjo6wq+//qoU87Nnz0ol5o/Vj/DwcGH//v3C9evXhbNnzwp9+/YVtLS0hFOnTn2wflDxMWGjIlm2bJlga2sr6OjoCHXr1lWaah8SEiJ4e3srtY+NjRXq1Kkj6OjoCHZ2dsKKFStyHXPLli1CtWrVBG1tbcHFxUXYunVrsc774sULoVWrVoK5ubmgra0tVKlSRQgJCRHu3Lkj6X4ByHNZs2ZNkeNWdR+6d+8uWFtbC9ra2oKNjY0QGBgoXLp0qUTxq7IfaWlpwogRI4QqVaoIurq6QtWqVYWJEycKCoXivfryIft18+bNPD8/7x6nrMVc2t+Lj9EvW1vbPGOeOnVqqcX8MfoxcuRIoUqVKoKOjo5gbm4utGrVSjhx4sQH7QMVn0wQ/v/qQyIiIiKSJF7DRkRERCRxTNiIiIiIJI4JGxEREZHEMWEjIiIikjgmbEREREQSx4SNiIiISOKYsBERERFJHBM2IqIPqE+fPujUqZOqwyCiMo4JGxGVOQ8ePMCgQYNQpUoVyOVyWFlZwd/fH3FxcWIbmUyGHTt2qC7I/7d48WJERkaqOgwiKuO0VB0AEVFxdenSBRkZGVi7di2qVq2Kf//9F4cOHcLjx49VHVouxsbGqg6BiD4BrLARUZny9OlTHDt2DHPmzEHz5s1ha2uLBg0aICwsDG3btgUA2NnZAQA6d+4MmUwmPgeAXbt2oV69etDV1UXVqlUxbdo0ZGZmittlMhlWrFiBgIAA6Onpwd7eHlu2bCkwpl9//RVubm7Q09ODqakpfH19kZ6eDkB5SPTWrVuQyWS5Fh8fH/FYJ06cQLNmzaCnp4fKlSvjq6++Eo9FROqLCRsRlSmGhoYwNDTEjh07oFAo8mwTHx8PAFizZg2SkpLE57/99ht69eqFr776CpcvX8YPP/yAyMhIzJw5U2n/yZMno0uXLjh37hx69eqFHj16IDExMc9zJSUloUePHujXrx8SExMRGxuLwMBA5PUzzZUrV0ZSUpK4nD17FqampmjWrBkA4MKFC/D390dgYCDOnz+PzZs349ixYxg2bFiJXy8i+jTwx9+JqMzZunUrBg4ciJcvX6Ju3brw9vZGUFAQ3N3dxTYymQzbt29XuuC/WbNmCAgIQFhYmLhu/fr1CA0Nxf3798X9Bg8ejBUrVohtPD09UbduXSxfvjxXLH/99Rfq1auHW7duwdbWNtf2Pn364OnTp7mup3v16hV8fHxgbm6OnTt3QkNDA71794aenh5++OEHsd2xY8fg7e2N9PR06OrqFvu1IqJPAytsRFTmdOnSBffv30d0dDT8/f0RGxuLunXrFnpx/5kzZ/DNN9+IVTpDQ0MMHDgQSUlJePHihdjOy8tLaT8vL698K2y1atVCy5Yt4ebmhq5du+Knn37CkydPCu1D//798ezZM0RFRUFDQ0OMLzIyUik+f39/ZGdn4+bNm4Uek4g+XZx0QERlkq6uLvz8/ODn54cpU6ZgwIABmDp1Kvr06ZPvPtnZ2Zg2bRoCAwPzPF5BZDJZnus1NTURExODEydO4MCBA1iyZAkmTpyIU6dOwd7ePs99ZsyYgf379+P06dMwMjJSim/QoEH46quvcu1TpUqVAuMjok8bK2xE9EmoXr260sX52trayMrKUmpTt25dXLlyBY6OjrmWnCoXAJw8eVJpv5MnT8LFxSXfc8tkMjRu3BjTpk3D2bNnoaOjg+3bt+fZduvWrfjmm2/wyy+/wMHBIVd8ly5dyjM+HR2dIr8WRPTpYYWNiMqUlJQUdO3aFf369YO7uzuMjIzw559/Yu7cuejYsaPYzs7ODocOHULjxo0hl8tRoUIFTJkyBe3atUPlypXRtWtXaGho4Pz587hw4QJmzJgh7rtlyxZ4eHigSZMm2LBhA06fPo1Vq1blGc+pU6dw6NAhtGrVChYWFjh16hQePnwIV1fXXG0vXryI3r17Y9y4cahRowaSk5MBADo6OjAxMcG4cePg6emJoUOHYuDAgTAwMEBiYiJiYmKwZMmSUn4liahMEYiIypBXr14J48ePF+rWrSsYGxsL+vr6QrVq1YRJkyYJL168ENtFR0cLjo6OgpaWlmBrayuu379/v9CoUSNBT09PKFeunNCgQQPhxx9/FLcDEJYtWyb4+fkJcrlcsLW1FTZu3JhvPJcvXxb8/f0Fc3NzQS6XC87OzsKSJUvE7SEhIULHjh0FQRCENWvWCAByLd7e3mL706dPC35+foKhoaFgYGAguLu7CzNnznz/F46IyjTOEiUiektes0uJiFSN17ARERERSRwTNiIiIiKJ46QDIqK38CoRIpIiVtiIiIiIJI4JGxEREZHEMWEjIiIikjgmbEREREQSx4SNiIiISOKYsBERERFJHBM2IiIiIoljwkZEREQkcUzYiIiIiCTu/wCiW3awIPBDwgAAAABJRU5ErkJggg==", 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", + "text/plain": [ + "
" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "#fig, axs = plt.subplots(1, 1, figsize=(5,5))\n", + "axs = sns.heatmap(all_imag_conv, cmap=\"YlGnBu\", linewidth=1, xticklabels=x_labels, yticklabels=y_labels)\n", + "plt.title('rotational and translation mode sums, reals (cm-1)')\n", + "plt.xlabel('Step size')\n", + "plt.show()\n", + "axs = sns.heatmap(all_real_conv, cmap=\"YlGnBu\", linewidth=1, xticklabels=x_labels, yticklabels=y_labels)\n", + "plt.title('rotational and translation mode sums, imaginary (cm-1)')\n", + "plt.xlabel('Step size')\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8a767054-2b20-4a87-8f51-5e715d71d539", + "metadata": { + "tags": [] + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b24037ee-0ecc-4616-9fa5-f5941fb049d9", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.12" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/notebooks/3_exact_answer_sensitivity/ijk.dat b/notebooks/3_exact_answer_sensitivity/ijk.dat new file mode 100644 index 0000000..db2f785 --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/ijk.dat @@ -0,0 +1,14 @@ +Total number of IJK combinations =: 35 +Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 35 + thread 0: first_ijk=0, last_ijk=2 + thread 1: first_ijk=3, last_ijk=5 + thread 2: first_ijk=6, last_ijk=8 + thread 3: first_ijk=9, last_ijk=11 + thread 4: first_ijk=12, last_ijk=14 + thread 5: first_ijk=15, last_ijk=17 + thread 6: first_ijk=18, last_ijk=20 + thread 7: first_ijk=21, last_ijk=23 + thread 8: first_ijk=24, last_ijk=26 + thread 9: first_ijk=27, last_ijk=29 + thread 10: first_ijk=30, last_ijk=32 + thread 11: first_ijk=33, last_ijk=34 diff --git a/notebooks/3_exact_answer_sensitivity/psi.20084.clean b/notebooks/3_exact_answer_sensitivity/psi.20084.clean new file mode 100644 index 0000000..9d9ec4b --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/psi.20084.clean @@ -0,0 +1,66 @@ +/tmp/psi.20084.100 +/tmp/psi.20084.101 +/tmp/psi.20084.102 +/tmp/psi.20084.103 +/tmp/psi.20084.104 +/tmp/psi.20084.105 +/tmp/psi.20084.106 +/tmp/psi.20084.107 +/tmp/psi.20084.108 +/tmp/psi.20084.109 +/tmp/psi.20084.110 +/tmp/psi.20084.111 +/tmp/psi.20084.112 +/tmp/psi.20084.113 +/tmp/psi.20084.114 +/tmp/psi.20084.115 +/tmp/psi.20084.116 +/tmp/psi.20084.117 +/tmp/psi.20084.118 +/tmp/psi.20084.119 +/tmp/psi.20084.120 +/tmp/psi.20084.121 +/tmp/psi.20084.122 +/tmp/psi.20084.123 +/tmp/psi.20084.124 +/tmp/psi.20084.125 +/tmp/psi.20084.126 +/tmp/psi.20084.127 +/tmp/psi.20084.128 +/tmp/psi.20084.129 +/tmp/psi.20084.130 +/tmp/psi.20084.131 +/tmp/psi.20084.132 +/tmp/psi.20084.133 +/tmp/psi.20084.134 +/tmp/psi.20084.135 +/tmp/psi.20084.136 +/tmp/psi.20084.137 +/tmp/psi.20084.138 +/tmp/psi.20084.139 +/tmp/psi.20084.140 +/tmp/psi.20084.141 +/tmp/psi.20084.142 +/tmp/psi.20084.143 +/tmp/psi.20084.144 +/tmp/psi.20084.145 +/tmp/psi.20084.146 +/tmp/psi.20084.147 +/tmp/psi.20084.148 +/tmp/psi.20084.149 +/tmp/psi.20084.150 +/tmp/psi.20084.151 +/tmp/psi.20084.152 +/tmp/psi.20084.153 +/tmp/psi.20084.154 +/tmp/psi.20084.155 +/tmp/psi.20084.156 +/tmp/psi.20084.157 +/tmp/psi.20084.158 +/tmp/psi.20084.159 +/tmp/psi.20084.160 +/tmp/psi.20084.161 +/tmp/psi.20084.162 +/tmp/psi.20084.163 +/tmp/psi.20084.164 +/tmp/psi.20084.35 diff --git a/notebooks/3_exact_answer_sensitivity/psi.22456.clean b/notebooks/3_exact_answer_sensitivity/psi.22456.clean new file mode 100644 index 0000000..ff1c09d --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/psi.22456.clean @@ -0,0 +1,53 @@ +/tmp/psi.22456.100 +/tmp/psi.22456.101 +/tmp/psi.22456.102 +/tmp/psi.22456.103 +/tmp/psi.22456.104 +/tmp/psi.22456.105 +/tmp/psi.22456.106 +/tmp/psi.22456.107 +/tmp/psi.22456.108 +/tmp/psi.22456.109 +/tmp/psi.22456.110 +/tmp/psi.22456.111 +/tmp/psi.22456.112 +/tmp/psi.22456.113 +/tmp/psi.22456.114 +/tmp/psi.22456.115 +/tmp/psi.22456.116 +/tmp/psi.22456.117 +/tmp/psi.22456.118 +/tmp/psi.22456.119 +/tmp/psi.22456.120 +/tmp/psi.22456.121 +/tmp/psi.22456.122 +/tmp/psi.22456.123 +/tmp/psi.22456.124 +/tmp/psi.22456.125 +/tmp/psi.22456.126 +/tmp/psi.22456.140 +/tmp/psi.22456.141 +/tmp/psi.22456.142 +/tmp/psi.22456.143 +/tmp/psi.22456.144 +/tmp/psi.22456.145 +/tmp/psi.22456.146 +/tmp/psi.22456.147 +/tmp/psi.22456.148 +/tmp/psi.22456.149 +/tmp/psi.22456.150 +/tmp/psi.22456.151 +/tmp/psi.22456.152 +/tmp/psi.22456.153 +/tmp/psi.22456.154 +/tmp/psi.22456.155 +/tmp/psi.22456.156 +/tmp/psi.22456.157 +/tmp/psi.22456.158 +/tmp/psi.22456.159 +/tmp/psi.22456.160 +/tmp/psi.22456.161 +/tmp/psi.22456.162 +/tmp/psi.22456.163 +/tmp/psi.22456.164 +/tmp/psi.22456.35 diff --git a/notebooks/3_exact_answer_sensitivity/psi.6887.clean b/notebooks/3_exact_answer_sensitivity/psi.6887.clean new file mode 100644 index 0000000..6e68050 --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/psi.6887.clean @@ -0,0 +1,66 @@ +/tmp/psi.6887.100 +/tmp/psi.6887.101 +/tmp/psi.6887.102 +/tmp/psi.6887.103 +/tmp/psi.6887.104 +/tmp/psi.6887.105 +/tmp/psi.6887.106 +/tmp/psi.6887.107 +/tmp/psi.6887.108 +/tmp/psi.6887.109 +/tmp/psi.6887.110 +/tmp/psi.6887.111 +/tmp/psi.6887.112 +/tmp/psi.6887.113 +/tmp/psi.6887.114 +/tmp/psi.6887.115 +/tmp/psi.6887.116 +/tmp/psi.6887.117 +/tmp/psi.6887.118 +/tmp/psi.6887.119 +/tmp/psi.6887.120 +/tmp/psi.6887.121 +/tmp/psi.6887.122 +/tmp/psi.6887.123 +/tmp/psi.6887.124 +/tmp/psi.6887.125 +/tmp/psi.6887.126 +/tmp/psi.6887.127 +/tmp/psi.6887.128 +/tmp/psi.6887.129 +/tmp/psi.6887.130 +/tmp/psi.6887.131 +/tmp/psi.6887.132 +/tmp/psi.6887.133 +/tmp/psi.6887.134 +/tmp/psi.6887.135 +/tmp/psi.6887.136 +/tmp/psi.6887.137 +/tmp/psi.6887.138 +/tmp/psi.6887.139 +/tmp/psi.6887.140 +/tmp/psi.6887.141 +/tmp/psi.6887.142 +/tmp/psi.6887.143 +/tmp/psi.6887.144 +/tmp/psi.6887.145 +/tmp/psi.6887.146 +/tmp/psi.6887.147 +/tmp/psi.6887.148 +/tmp/psi.6887.149 +/tmp/psi.6887.150 +/tmp/psi.6887.151 +/tmp/psi.6887.152 +/tmp/psi.6887.153 +/tmp/psi.6887.154 +/tmp/psi.6887.155 +/tmp/psi.6887.156 +/tmp/psi.6887.157 +/tmp/psi.6887.158 +/tmp/psi.6887.159 +/tmp/psi.6887.160 +/tmp/psi.6887.161 +/tmp/psi.6887.162 +/tmp/psi.6887.163 +/tmp/psi.6887.164 +/tmp/psi.6887.35 diff --git a/notebooks/3_exact_answer_sensitivity/psi4-calc.dat b/notebooks/3_exact_answer_sensitivity/psi4-calc.dat new file mode 100644 index 0000000..76e4786 --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/psi4-calc.dat @@ -0,0 +1,26503 @@ + +Scratch directory: /tmp/ + + ---------------------------------------------------------- + FINDIF + R. A. King and Jonathon Misiewicz + ---------------------------------------------------------- + + Using finite-differences of energies to determine gradients. + Generating geometries for use with 3-point formula. + Displacement size will be 5.00e-03. + Number of atoms is 3. + Number of symmetric SALCs is 3. + Translations projected? 1. Rotations projected? 1. + Number of geometries (including reference) is 7. + 7 displacements needed ... + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // FiniteDifference Computations // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-08, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-10, + 'SCF__E_CONVERGENCE': 1e-10, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [2.3955938468489535e-05, -0.1286167964673729, 0.0, 1.417441028166314, 1.0208772696959882, 0.0, + -1.4178212262941554, 1.0203646248283749, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:34:56 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000023955938 -0.128616796467 0.000000000000 15.994914619570 + H 1.417441028166 1.020877269696 0.000000000000 1.007825032230 + H -1.417821226294 1.020364624828 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 25.46272 B = 14.86116 C = 9.38415 [cm^-1] + Rotational constants: A = 763353.01209 B = 445526.25447 C = 281329.83808 [MHz] + Nuclear repulsion = 9.120086901313162 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-10 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 3.4429283488E-02. + Reciprocal condition number of the overlap matrix is 9.2739393525E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.50281439314186 -7.55028e+01 0.00000e+00 + @RHF iter 1: -75.95250372878483 -4.49689e-01 1.74242e-02 ADIIS/DIIS + @RHF iter 2: -76.00612556609752 -5.36218e-02 1.00825e-02 ADIIS/DIIS + @RHF iter 3: -76.02567403253026 -1.95485e-02 1.07730e-03 ADIIS/DIIS + @RHF iter 4: -76.02613757834662 -4.63546e-04 2.15932e-04 ADIIS/DIIS + @RHF iter 5: -76.02615810369670 -2.05254e-05 3.90917e-05 DIIS + @RHF iter 6: -76.02615903354351 -9.29847e-07 5.87998e-06 DIIS + @RHF iter 7: -76.02615905587577 -2.23323e-08 7.17538e-07 DIIS + @RHF iter 8: -76.02615905620527 -3.29507e-10 1.67530e-07 DIIS + @RHF iter 9: -76.02615905622827 -2.29932e-11 3.45410e-08 DIIS + @RHF iter 10: -76.02615905622920 -9.37916e-13 2.89199e-09 DIIS + @RHF iter 11: -76.02615905622923 -2.84217e-14 4.98446e-10 DIIS + @RHF iter 12: -76.02615905622915 8.52651e-14 2.80354e-11 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.553325 2A -1.334478 3A -0.689881 + 4A -0.570285 5A -0.493489 + + Virtual: + + 6A 0.183600 7A 0.255267 8A 0.774812 + 9A 0.857766 10A 1.166407 11A 1.199562 + 12A 1.256562 13A 1.421719 14A 1.482709 + 15A 1.658651 16A 1.863679 17A 1.940738 + 18A 2.426868 19A 2.474186 20A 3.291253 + 21A 3.320948 22A 3.507364 23A 3.839342 + 24A 4.151835 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -76.02615905622915 + + => Energetics <= + + Nuclear Repulsion Energy = 9.1200869013131616 + One-Electron Energy = -123.0095740076642414 + Two-Electron Energy = 37.8633280501219360 + Total Energy = -76.0261590562291474 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000358 -0.0001886 -0.0001527 + Dipole Y : -0.1848698 1.0123075 0.8274377 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.8274377 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:34:57 2023 +Module time: + user time = 4.65 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 5922.38 seconds = 98.71 minutes + system time = 455.21 seconds = 7.59 minutes + total time = 2019 seconds = 33.65 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:34:57 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 9.12008690131316 + SCF energy = -76.02615905622915 + One-electron energy = -123.00957400737192 + Two-electron energy = 37.86332804982953 + Reference energy = -76.02615905622923 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:34:57 2023 +Module time: + user time = 1.38 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 5924.83 seconds = 98.75 minutes + system time = 455.51 seconds = 7.59 minutes + total time = 2019 seconds = 33.65 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 9.120086901313162 + SCF energy (wfn) = -76.026159056229147 + Reference energy (file100) = -76.026159056229233 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-08 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.2048266386302176 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.204826638630218 0.000e+00 0.000000 0.000000 0.000000 0.110555 + 1 -0.209642046041028 2.695e-02 0.004126 0.008810 0.008810 0.117502 + 2 -0.213668115040331 9.587e-03 0.004869 0.010147 0.010147 0.122999 + 3 -0.214102017141365 2.533e-03 0.005321 0.010958 0.010958 0.124293 + 4 -0.214113008033187 5.768e-04 0.005362 0.011165 0.011165 0.124502 + 5 -0.214125067195502 1.715e-04 0.005385 0.011278 0.011278 0.124540 + 6 -0.214123156193108 5.652e-05 0.005393 0.011324 0.011324 0.124533 + 7 -0.214122923771478 1.525e-05 0.005397 0.011339 0.011339 0.124531 + 8 -0.214122798247431 2.678e-06 0.005397 0.011340 0.011340 0.124531 + 9 -0.214122747999556 6.620e-07 0.005397 0.011341 0.011341 0.124531 + 10 -0.214122763532576 1.348e-07 0.005397 0.011341 0.011341 0.124531 + 11 -0.214122762089467 2.872e-08 0.005397 0.011341 0.011341 0.124531 + 12 -0.214122762394478 4.788e-09 0.005397 0.011341 0.011341 0.124531 + + Iterations converged. + + + Largest TIA Amplitudes: + 3 0 0.0076865031 + 2 12 0.0074694112 + 2 1 -0.0060403713 + 3 13 0.0051770160 + 2 6 0.0048869570 + 1 4 0.0043041914 + 1 0 -0.0036015123 + 4 9 -0.0033883142 + 4 5 -0.0032205497 + 3 3 -0.0031179136 + + Largest TIjAb Amplitudes: + 4 4 5 5 -0.0514074788 + 2 2 2 2 -0.0363897917 + 3 3 4 4 -0.0343854692 + 2 2 1 1 -0.0306520569 + 3 4 4 5 0.0281039825 + 4 3 5 4 0.0281039825 + 2 2 3 3 -0.0275043287 + 3 3 2 2 -0.0259081125 + 2 4 6 5 -0.0229687442 + 4 2 5 6 -0.0229687442 + + SCF energy (wfn) = -76.026159056229147 + Reference energy (file100) = -76.026159056229233 + + Opposite-spin MP2 correlation energy = -0.153133739504390 + Same-spin MP2 correlation energy = -0.051692899125827 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.204826638630218 + * MP2 total energy = -76.230985694859456 + + Opposite-spin CCSD correlation energy = -0.168039050282844 + Same-spin CCSD correlation energy = -0.046083712111634 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.214122762394478 + * CCSD total energy = -76.240281818623714 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 9.120086901313162 + SCF energy (wfn) = -76.026159056229147 + Reference energy (file100) = -76.026159056229233 + CCSD energy (file100) = -0.214122762394478 + Total CCSD energy (file100) = -76.240281818623714 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.003123129436460 + * CCSD(T) total energy = -76.243404948060174 + + + Psi4 stopped on: Friday, 13 October 2023 01:34PM + Psi4 wall time for execution: 0:00:01.43 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-08, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-10, + 'SCF__E_CONVERGENCE': 1e-10, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-0.0003083929239315727, -0.1286167603382389, 0.0, 1.4200779504063332, 1.023014982517659, 0.0, + -1.4151835309090917, 1.0182263386111297, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:34:58 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000308392924 -0.128616760338 0.000000000000 15.994914619570 + H 1.420077950406 1.023014982518 0.000000000000 1.007825032230 + H -1.415183530909 1.018226338611 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 25.46361 B = 14.86077 C = 9.38412 [cm^-1] + Rotational constants: A = 763379.69832 B = 445514.81146 C = 281328.89977 [MHz] + Nuclear repulsion = 9.120124086266019 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-10 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 3.4428474906E-02. + Reciprocal condition number of the overlap matrix is 9.2737247402E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.50281134844538 -7.55028e+01 0.00000e+00 + @RHF iter 1: -75.95249474630538 -4.49683e-01 1.74243e-02 ADIIS/DIIS + @RHF iter 2: -76.00611772024253 -5.36230e-02 1.00827e-02 ADIIS/DIIS + @RHF iter 3: -76.02566672381596 -1.95490e-02 1.07731e-03 ADIIS/DIIS + @RHF iter 4: -76.02613030168152 -4.63578e-04 2.15943e-04 ADIIS/DIIS + @RHF iter 5: -76.02615083050907 -2.05288e-05 3.90975e-05 DIIS + @RHF iter 6: -76.02615176074207 -9.30233e-07 5.88186e-06 DIIS + @RHF iter 7: -76.02615178309385 -2.23518e-08 7.18265e-07 DIIS + @RHF iter 8: -76.02615178342414 -3.30289e-10 1.67734e-07 DIIS + @RHF iter 9: -76.02615178344719 -2.30500e-11 3.45678e-08 DIIS + @RHF iter 10: -76.02615178344821 -1.02318e-12 2.90318e-09 DIIS + @RHF iter 11: -76.02615178344821 0.00000e+00 5.07603e-10 DIIS + @RHF iter 12: -76.02615178344817 4.26326e-14 4.26128e-11 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.553325 2A -1.334482 3A -0.689883 + 4A -0.570284 5A -0.493490 + + Virtual: + + 6A 0.183597 7A 0.255268 8A 0.774782 + 9A 0.857805 10A 1.166401 11A 1.199559 + 12A 1.256570 13A 1.421722 14A 1.482714 + 15A 1.658653 16A 1.863679 17A 1.940738 + 18A 2.426422 19A 2.474653 20A 3.291125 + 21A 3.321081 22A 3.507371 23A 3.839325 + 24A 4.151857 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -76.02615178344817 + + => Energetics <= + + Nuclear Repulsion Energy = 9.1201240862660189 + One-Electron Energy = -123.0096253956775740 + Two-Electron Energy = 37.8633495259633861 + Total Energy = -76.0261517834481708 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0014977 0.0024273 0.0009296 + Dipole Y : -0.1848700 1.0123072 0.8274372 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.8274377 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:34:58 2023 +Module time: + user time = 5.01 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 5938.14 seconds = 98.97 minutes + system time = 456.84 seconds = 7.61 minutes + total time = 2020 seconds = 33.67 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:34:58 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 9.12012408626602 + SCF energy = -76.02615178344817 + One-electron energy = -123.00962539589730 + Two-electron energy = 37.86334952618316 + Reference energy = -76.02615178344813 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:34:59 2023 +Module time: + user time = 1.59 seconds = 0.03 minutes + system time = 0.22 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 5940.81 seconds = 99.01 minutes + system time = 457.19 seconds = 7.62 minutes + total time = 2021 seconds = 33.68 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 9.120124086266019 + SCF energy (wfn) = -76.026151783448171 + Reference energy (file100) = -76.026151783448128 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-08 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.2048265278121758 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.204826527812176 0.000e+00 0.000000 0.000000 0.000000 0.110560 + 1 -0.209641968276813 2.695e-02 0.004126 0.008810 0.008810 0.117508 + 2 -0.213668083575728 9.587e-03 0.004869 0.010150 0.010150 0.123008 + 3 -0.214101988933385 2.533e-03 0.005321 0.010987 0.010987 0.124303 + 4 -0.214112979004230 5.769e-04 0.005362 0.011171 0.011171 0.124512 + 5 -0.214125037754912 1.715e-04 0.005385 0.011282 0.011282 0.124550 + 6 -0.214123126625432 5.652e-05 0.005394 0.011327 0.011327 0.124543 + 7 -0.214122894183641 1.525e-05 0.005397 0.011342 0.011342 0.124541 + 8 -0.214122768685412 2.678e-06 0.005397 0.011343 0.011343 0.124541 + 9 -0.214122718433881 6.621e-07 0.005397 0.011344 0.011344 0.124541 + 10 -0.214122733970052 1.348e-07 0.005397 0.011344 0.011344 0.124541 + 11 -0.214122732527015 2.873e-08 0.005397 0.011344 0.011344 0.124541 + 12 -0.214122732832183 4.793e-09 0.005397 0.011344 0.011344 0.124541 + + Iterations converged. + + + Largest TIA Amplitudes: + 3 0 0.0076864600 + 2 12 0.0074349179 + 2 1 0.0060403157 + 3 13 0.0051475858 + 2 6 -0.0048871187 + 1 4 0.0043038372 + 1 0 -0.0036012639 + 4 9 -0.0033882386 + 4 5 -0.0032206098 + 3 3 -0.0031165873 + + Largest TIjAb Amplitudes: + 4 4 5 5 -0.0514067836 + 2 2 2 2 -0.0363823214 + 3 3 4 4 -0.0343818323 + 2 2 1 1 -0.0306496623 + 3 4 4 5 0.0281018795 + 4 3 5 4 0.0281018795 + 2 2 3 3 -0.0275098231 + 3 3 2 2 -0.0259114893 + 2 4 6 5 0.0229664617 + 4 2 5 6 0.0229664617 + + SCF energy (wfn) = -76.026151783448171 + Reference energy (file100) = -76.026151783448128 + + Opposite-spin MP2 correlation energy = -0.153133696814284 + Same-spin MP2 correlation energy = -0.051692830997892 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.204826527812176 + * MP2 total energy = -76.230978311260301 + + Opposite-spin CCSD correlation energy = -0.168039082278689 + Same-spin CCSD correlation energy = -0.046083650553495 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.214122732832183 + * CCSD total energy = -76.240274516280309 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 9.120124086266019 + SCF energy (wfn) = -76.026151783448171 + Reference energy (file100) = -76.026151783448128 + CCSD energy (file100) = -0.214122732832183 + Total CCSD energy (file100) = -76.240274516280309 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.003123138603118 + * CCSD(T) total energy = -76.243397654883424 + + + Psi4 stopped on: Friday, 13 October 2023 01:34PM + Psi4 wall time for execution: 0:00:01.49 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-08, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-10, + 'SCF__E_CONVERGENCE': 1e-10, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [0.00035630480086855176, -0.12861683259650689, 0.0, 1.4148041059262946, 1.0187395568743174, + 0.0, -1.4204589216792192, 1.02250291104562, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:34:59 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000356304801 -0.128616832597 0.000000000000 15.994914619570 + H 1.414804105926 1.018739556874 0.000000000000 1.007825032230 + H -1.420458921679 1.022502911046 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 25.46353 B = 14.86077 C = 9.38411 [cm^-1] + Rotational constants: A = 763377.53450 B = 445514.75572 C = 281328.58366 [MHz] + Nuclear repulsion = 9.120119066671057 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-10 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 3.4428499871E-02. + Reciprocal condition number of the overlap matrix is 9.2737327589E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.50281063255791 -7.55028e+01 0.00000e+00 + @RHF iter 1: -75.95249459512672 -4.49684e-01 1.74243e-02 ADIIS/DIIS + @RHF iter 2: -76.00611759008454 -5.36230e-02 1.00827e-02 ADIIS/DIIS + @RHF iter 3: -76.02566663113654 -1.95490e-02 1.07731e-03 ADIIS/DIIS + @RHF iter 4: -76.02613021013114 -4.63579e-04 2.15943e-04 ADIIS/DIIS + @RHF iter 5: -76.02615073907651 -2.05289e-05 3.90976e-05 DIIS + @RHF iter 6: -76.02615166931416 -9.30238e-07 5.88187e-06 DIIS + @RHF iter 7: -76.02615169166587 -2.23517e-08 7.18265e-07 DIIS + @RHF iter 8: -76.02615169199646 -3.30587e-10 1.67734e-07 DIIS + @RHF iter 9: -76.02615169201927 -2.28084e-11 3.45680e-08 DIIS + @RHF iter 10: -76.02615169202028 -1.00897e-12 2.90326e-09 DIIS + @RHF iter 11: -76.02615169202031 -2.84217e-14 5.07652e-10 DIIS + @RHF iter 12: -76.02615169202022 8.52651e-14 4.26794e-11 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.553325 2A -1.334481 3A -0.689883 + 4A -0.570284 5A -0.493490 + + Virtual: + + 6A 0.183597 7A 0.255268 8A 0.774781 + 9A 0.857805 10A 1.166402 11A 1.199559 + 12A 1.256570 13A 1.421721 14A 1.482714 + 15A 1.658652 16A 1.863679 17A 1.940738 + 18A 2.426418 19A 2.474654 20A 3.291124 + 21A 3.321081 22A 3.507371 23A 3.839324 + 24A 4.151857 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -76.02615169202022 + + => Energetics <= + + Nuclear Repulsion Energy = 9.1201190666710570 + One-Electron Energy = -123.0096160820328066 + Two-Electron Energy = 37.8633453233415267 + Total Energy = -76.0261516920202212 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0015694 -0.0028044 -0.0012350 + Dipole Y : -0.1848703 1.0123078 0.8274375 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.8274384 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:00 2023 +Module time: + user time = 4.88 seconds = 0.08 minutes + system time = 0.38 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 5954.01 seconds = 99.23 minutes + system time = 458.55 seconds = 7.64 minutes + total time = 2022 seconds = 33.70 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:00 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 9.12011906667106 + SCF energy = -76.02615169202022 + One-electron energy = -123.00961608225506 + Two-electron energy = 37.86334532356373 + Reference energy = -76.02615169202029 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:00 2023 +Module time: + user time = 1.36 seconds = 0.02 minutes + system time = 0.17 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 5956.46 seconds = 99.27 minutes + system time = 458.83 seconds = 7.65 minutes + total time = 2022 seconds = 33.70 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 9.120119066671057 + SCF energy (wfn) = -76.026151692020221 + Reference energy (file100) = -76.026151692020292 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-08 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.2048265770868718 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.204826577086872 0.000e+00 0.000000 0.000000 0.000000 0.110560 + 1 -0.209642009598651 2.695e-02 0.004126 0.008810 0.008810 0.117508 + 2 -0.213668130774474 9.587e-03 0.004869 0.010150 0.010150 0.123008 + 3 -0.214102037716575 2.533e-03 0.005321 0.010987 0.010987 0.124303 + 4 -0.214113027797040 5.769e-04 0.005362 0.011171 0.011171 0.124512 + 5 -0.214125086588852 1.715e-04 0.005385 0.011282 0.011282 0.124550 + 6 -0.214123175448948 5.652e-05 0.005394 0.011327 0.011327 0.124543 + 7 -0.214122943006438 1.525e-05 0.005397 0.011342 0.011342 0.124541 + 8 -0.214122817507611 2.678e-06 0.005397 0.011343 0.011343 0.124541 + 9 -0.214122767255945 6.621e-07 0.005397 0.011344 0.011344 0.124541 + 10 -0.214122782792179 1.348e-07 0.005397 0.011344 0.011344 0.124541 + 11 -0.214122781349132 2.873e-08 0.005397 0.011344 0.011344 0.124541 + 12 -0.214122781654303 4.793e-09 0.005397 0.011344 0.011344 0.124541 + + Iterations converged. + + + Largest TIA Amplitudes: + 3 0 0.0076864839 + 2 12 0.0074347480 + 2 1 0.0060403182 + 3 13 0.0051474432 + 2 6 -0.0048871388 + 1 4 0.0043038403 + 1 0 -0.0036012473 + 4 9 -0.0033882434 + 4 5 -0.0032206195 + 3 3 -0.0031165903 + + Largest TIjAb Amplitudes: + 4 4 5 5 -0.0514067816 + 2 2 2 2 -0.0363822963 + 3 3 4 4 -0.0343817816 + 2 2 1 1 -0.0306497295 + 3 4 4 5 0.0281018525 + 4 3 5 4 0.0281018525 + 2 2 3 3 -0.0275098298 + 3 3 2 2 -0.0259115170 + 2 4 6 5 0.0229664541 + 4 2 5 6 0.0229664541 + + SCF energy (wfn) = -76.026151692020221 + Reference energy (file100) = -76.026151692020292 + + Opposite-spin MP2 correlation energy = -0.153133737255581 + Same-spin MP2 correlation energy = -0.051692839831291 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.204826577086872 + * MP2 total energy = -76.230978269107169 + + Opposite-spin CCSD correlation energy = -0.168039129818177 + Same-spin CCSD correlation energy = -0.046083651836126 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.214122781654303 + * CCSD total energy = -76.240274473674589 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 9.120119066671057 + SCF energy (wfn) = -76.026151692020221 + Reference energy (file100) = -76.026151692020292 + CCSD energy (file100) = -0.214122781654303 + Total CCSD energy (file100) = -76.240274473674589 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.003123142350063 + * CCSD(T) total energy = -76.243397616024652 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.51 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-08, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-10, + 'SCF__E_CONVERGENCE': 1e-10, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [2.3955938468489535e-05, -0.12903503393904941, 0.0, 1.4174410280757042, 1.024196636918623, + 0.0, -1.4178212262035457, 1.0236829897876534, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:01 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000023955938 -0.129035033939 0.000000000000 15.994914619570 + H 1.417441028076 1.024196636919 0.000000000000 1.007825032230 + H -1.417821226204 1.023682989788 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 25.29792 B = 14.86116 C = 9.36168 [cm^-1] + Rotational constants: A = 758412.56444 B = 445526.25448 C = 280656.04653 [MHz] + Nuclear repulsion = 9.108784245398359 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-10 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 3.4493118799E-02. + Reciprocal condition number of the overlap matrix is 9.2939491535E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.50129395687904 -7.55013e+01 0.00000e+00 + @RHF iter 1: -75.95227655637220 -4.50983e-01 1.74250e-02 ADIIS/DIIS + @RHF iter 2: -76.00593071927943 -5.36542e-02 1.01005e-02 ADIIS/DIIS + @RHF iter 3: -76.02555440205853 -1.96237e-02 1.07899e-03 ADIIS/DIIS + @RHF iter 4: -76.02602003087966 -4.65629e-04 2.17008e-04 ADIIS/DIIS + @RHF iter 5: -76.02604077215702 -2.07413e-05 3.92376e-05 DIIS + @RHF iter 6: -76.02604170784062 -9.35684e-07 5.87745e-06 DIIS + @RHF iter 7: -76.02604173003695 -2.21963e-08 7.10170e-07 DIIS + @RHF iter 8: -76.02604173035668 -3.19730e-10 1.65570e-07 DIIS + @RHF iter 9: -76.02604173037906 -2.23821e-11 3.46644e-08 DIIS + @RHF iter 10: -76.02604173038006 -9.94760e-13 2.91680e-09 DIIS + @RHF iter 11: -76.02604173038009 -2.84217e-14 5.01417e-10 DIIS + @RHF iter 12: -76.02604173038006 2.84217e-14 2.80889e-11 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.553644 2A -1.334000 3A -0.688882 + 4A -0.570426 5A -0.493471 + + Virtual: + + 6A 0.183350 7A 0.255091 8A 0.773377 + 9A 0.857373 10A 1.166673 11A 1.199481 + 12A 1.256845 13A 1.420164 14A 1.483008 + 15A 1.657424 16A 1.863592 17A 1.940424 + 18A 2.423637 19A 2.471444 20A 3.291014 + 21A 3.319075 22A 3.505973 23A 3.837086 + 24A 4.151295 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -76.02604173038006 + + => Energetics <= + + Nuclear Repulsion Energy = 9.1087842453983594 + One-Electron Energy = -122.9888052181858029 + Two-Electron Energy = 37.8539792424073909 + Total Energy = -76.0260417303800580 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000358 -0.0001886 -0.0001527 + Dipole Y : -0.1866311 1.0155994 0.8289683 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.8289683 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:01 2023 +Module time: + user time = 4.96 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 5970.67 seconds = 99.51 minutes + system time = 460.23 seconds = 7.67 minutes + total time = 2023 seconds = 33.72 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:01 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 9.10878424539836 + SCF energy = -76.02604173038006 + One-electron energy = -122.98880521789370 + Two-electron energy = 37.85397924211531 + Reference energy = -76.02604173038004 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:02 2023 +Module time: + user time = 1.36 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 5973.12 seconds = 99.55 minutes + system time = 460.53 seconds = 7.68 minutes + total time = 2024 seconds = 33.73 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 9.108784245398359 + SCF energy (wfn) = -76.026041730380058 + Reference energy (file100) = -76.026041730380044 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-08 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.2049346592406275 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.204934659240628 0.000e+00 0.000000 0.000000 0.000000 0.110696 + 1 -0.209732422788857 2.701e-02 0.004141 0.008836 0.008836 0.117651 + 2 -0.213770713343393 9.621e-03 0.004885 0.010180 0.010180 0.123174 + 3 -0.214208021441069 2.548e-03 0.005340 0.010996 0.010996 0.124480 + 4 -0.214219043054198 5.803e-04 0.005382 0.011209 0.011209 0.124691 + 5 -0.214231196315719 1.728e-04 0.005405 0.011323 0.011323 0.124729 + 6 -0.214229264156490 5.695e-05 0.005414 0.011369 0.011369 0.124722 + 7 -0.214229030425045 1.535e-05 0.005417 0.011384 0.011384 0.124720 + 8 -0.214228903299559 2.698e-06 0.005417 0.011386 0.011386 0.124720 + 9 -0.214228852804603 6.682e-07 0.005417 0.011386 0.011386 0.124720 + 10 -0.214228868435028 1.360e-07 0.005417 0.011386 0.011386 0.124720 + 11 -0.214228866969491 2.901e-08 0.005417 0.011386 0.011386 0.124720 + 12 -0.214228867278066 4.838e-09 0.005417 0.011386 0.011386 0.124720 + + Iterations converged. + + + Largest TIA Amplitudes: + 3 0 0.0077387034 + 2 12 0.0074889138 + 2 1 -0.0060464788 + 3 13 0.0051997213 + 2 6 0.0049287296 + 1 4 0.0043149434 + 1 0 -0.0035685642 + 4 9 -0.0033993188 + 4 5 -0.0032409052 + 3 3 -0.0031395154 + + Largest TIjAb Amplitudes: + 4 4 5 5 -0.0514110017 + 2 2 2 2 -0.0364212507 + 3 3 4 4 -0.0343185436 + 2 2 1 1 -0.0308255899 + 3 4 4 5 0.0280701537 + 4 3 5 4 0.0280701537 + 2 2 3 3 -0.0274561662 + 3 3 2 2 -0.0259284855 + 2 4 6 5 -0.0229785538 + 4 2 5 6 -0.0229785538 + + SCF energy (wfn) = -76.026041730380058 + Reference energy (file100) = -76.026041730380044 + + Opposite-spin MP2 correlation energy = -0.153221846497113 + Same-spin MP2 correlation energy = -0.051712812743515 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.204934659240628 + * MP2 total energy = -76.230976389620665 + + Opposite-spin CCSD correlation energy = -0.168141697760604 + Same-spin CCSD correlation energy = -0.046087169517462 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.214228867278066 + * CCSD total energy = -76.240270597658110 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 9.108784245398359 + SCF energy (wfn) = -76.026041730380058 + Reference energy (file100) = -76.026041730380044 + CCSD energy (file100) = -0.214228867278066 + Total CCSD energy (file100) = -76.240270597658110 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.003131142262502 + * CCSD(T) total energy = -76.243401739920614 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.43 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-08, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-10, + 'SCF__E_CONVERGENCE': 1e-10, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [2.3955938468489535e-05, -0.12819855899569638, 0.0, 1.4174410282569236, 1.0175579024733534, + 0.0, -1.4178212263847652, 1.0170462598690964, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:02 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000023955938 -0.128198558996 0.000000000000 15.994914619570 + H 1.417441028257 1.017557902473 0.000000000000 1.007825032230 + H -1.417821226385 1.017046259869 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 25.62913 B = 14.86116 C = 9.40666 [cm^-1] + Rotational constants: A = 768341.89201 B = 445526.25447 C = 282004.66936 [MHz] + Nuclear repulsion = 9.131396531906416 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-10 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 3.4365801533E-02. + Reciprocal condition number of the overlap matrix is 9.2540462602E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.50432919707822 -7.55043e+01 0.00000e+00 + @RHF iter 1: -75.95272272082627 -4.48394e-01 1.74234e-02 ADIIS/DIIS + @RHF iter 2: -76.00631249521963 -5.35898e-02 1.00648e-02 ADIIS/DIIS + @RHF iter 3: -76.02578652895964 -1.94740e-02 1.07561e-03 ADIIS/DIIS + @RHF iter 4: -76.02624800607380 -4.61477e-04 2.14861e-04 ADIIS/DIIS + @RHF iter 5: -76.02626831783668 -2.03118e-05 3.89469e-05 DIIS + @RHF iter 6: -76.02626924193683 -9.24100e-07 5.88270e-06 DIIS + @RHF iter 7: -76.02626926440746 -2.24706e-08 7.24784e-07 DIIS + @RHF iter 8: -76.02626926474670 -3.39242e-10 1.69377e-07 DIIS + @RHF iter 9: -76.02626926477019 -2.34905e-11 3.44000e-08 DIIS + @RHF iter 10: -76.02626926477124 -1.05160e-12 2.86770e-09 DIIS + @RHF iter 11: -76.02626926477120 4.26326e-14 4.95456e-10 DIIS + @RHF iter 12: -76.02626926477117 2.84217e-14 2.79873e-11 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.553007 2A -1.334955 3A -0.690882 + 4A -0.570143 5A -0.493508 + + Virtual: + + 6A 0.183848 7A 0.255441 8A 0.776255 + 9A 0.858153 10A 1.166143 11A 1.199641 + 12A 1.256281 13A 1.423275 14A 1.482410 + 15A 1.659884 16A 1.863773 17A 1.941046 + 18A 2.430115 19A 2.476928 20A 3.291481 + 21A 3.322825 22A 3.508710 23A 3.841642 + 24A 4.152356 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -76.02626926477117 + + => Energetics <= + + Nuclear Repulsion Energy = 9.1313965319064163 + One-Electron Energy = -123.0303413373814010 + Two-Electron Energy = 37.8726755407038098 + Total Energy = -76.0262692647711731 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000359 -0.0001886 -0.0001527 + Dipole Y : -0.1831127 1.0090157 0.8259030 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.8259030 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:03 2023 +Module time: + user time = 4.97 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 5986.35 seconds = 99.77 minutes + system time = 461.85 seconds = 7.70 minutes + total time = 2025 seconds = 33.75 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:03 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 9.13139653190642 + SCF energy = -76.02626926477117 + One-electron energy = -123.03034133708893 + Two-electron energy = 37.87267554041127 + Reference energy = -76.02626926477124 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:03 2023 +Module time: + user time = 1.60 seconds = 0.03 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 5989.03 seconds = 99.82 minutes + system time = 462.18 seconds = 7.70 minutes + total time = 2025 seconds = 33.75 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 9.131396531906416 + SCF energy (wfn) = -76.026269264771173 + Reference energy (file100) = -76.026269264771244 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-08 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.2047190786827198 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.204719078682720 0.000e+00 0.000000 0.000000 0.000000 0.110414 + 1 -0.209551975263082 2.689e-02 0.004112 0.008783 0.008783 0.117352 + 2 -0.213565892908324 9.553e-03 0.004853 0.010115 0.010115 0.122825 + 3 -0.213996426807442 2.518e-03 0.005301 0.010921 0.010921 0.124107 + 4 -0.214007386968314 5.733e-04 0.005342 0.011122 0.011122 0.124314 + 5 -0.214019352837299 1.701e-04 0.005365 0.011233 0.011233 0.124351 + 6 -0.214017463097582 5.608e-05 0.005373 0.011278 0.011278 0.124345 + 7 -0.214017232044473 1.516e-05 0.005376 0.011293 0.011293 0.124343 + 8 -0.214017108113731 2.658e-06 0.005377 0.011295 0.011295 0.124342 + 9 -0.214017058113301 6.560e-07 0.005377 0.011295 0.011295 0.124342 + 10 -0.214017073549203 1.335e-07 0.005377 0.011295 0.011295 0.124342 + 11 -0.214017072128198 2.843e-08 0.005377 0.011295 0.011295 0.124342 + 12 -0.214017072429641 4.738e-09 0.005377 0.011295 0.011295 0.124342 + + Iterations converged. + + + Largest TIA Amplitudes: + 3 0 0.0076342228 + 2 12 0.0074498056 + 2 1 -0.0060345169 + 3 13 0.0051543759 + 2 6 0.0048453073 + 1 4 0.0042933682 + 1 0 -0.0036342399 + 4 9 -0.0033772243 + 4 5 -0.0032002966 + 3 3 -0.0030961209 + + Largest TIjAb Amplitudes: + 4 4 5 5 -0.0514036566 + 2 2 2 2 -0.0363576243 + 3 3 4 4 -0.0344523745 + 2 2 1 1 -0.0304797205 + 3 4 4 5 0.0281376764 + 4 3 5 4 0.0281376764 + 2 2 3 3 -0.0275524574 + 3 3 2 2 -0.0258873639 + 2 4 6 5 -0.0229588678 + 4 2 5 6 -0.0229588678 + + SCF energy (wfn) = -76.026269264771173 + Reference energy (file100) = -76.026269264771244 + + Opposite-spin MP2 correlation energy = -0.153045977292555 + Same-spin MP2 correlation energy = -0.051673101390164 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.204719078682720 + * MP2 total energy = -76.230988343453959 + + Opposite-spin CCSD correlation energy = -0.167936793187390 + Same-spin CCSD correlation energy = -0.046080279242252 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.214017072429641 + * CCSD total energy = -76.240286337200885 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 9.131396531906416 + SCF energy (wfn) = -76.026269264771173 + Reference energy (file100) = -76.026269264771244 + CCSD energy (file100) = -0.214017072429641 + Total CCSD energy (file100) = -76.240286337200885 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.003115165198943 + * CCSD(T) total energy = -76.243401502399834 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.49 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-08, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-10, + 'SCF__E_CONVERGENCE': 1e-10, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [2.3955938468489535e-05, -0.1286167964673729, 0.0, 1.4139192464953314, 1.0208766329212788, + 0.0, -1.414299444623173, 1.0203652616030843, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:04 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000023955938 -0.128616796467 0.000000000000 15.994914619570 + H 1.413919246495 1.020876632921 0.000000000000 1.007825032230 + H -1.414299444623 1.020365261603 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 25.46272 B = 14.93527 C = 9.41365 [cm^-1] + Rotational constants: A = 763353.01209 B = 447748.14774 C = 282214.16061 [MHz] + Nuclear repulsion = 9.134121565162166 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-10 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 3.4310379622E-02. + Reciprocal condition number of the overlap matrix is 9.2314146259E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.50500652875175 -7.55050e+01 0.00000e+00 + @RHF iter 1: -75.95265632646066 -4.47650e-01 1.74267e-02 ADIIS/DIIS + @RHF iter 2: -76.00627735256793 -5.36210e-02 1.00689e-02 ADIIS/DIIS + @RHF iter 3: -76.02576510323104 -1.94878e-02 1.07550e-03 ADIIS/DIIS + @RHF iter 4: -76.02622600076096 -4.60898e-04 2.14916e-04 ADIIS/DIIS + @RHF iter 5: -76.02624629312680 -2.02924e-05 3.89206e-05 DIIS + @RHF iter 6: -76.02624721291170 -9.19785e-07 5.84987e-06 DIIS + @RHF iter 7: -76.02624723493199 -2.20203e-08 7.04662e-07 DIIS + @RHF iter 8: -76.02624723524563 -3.13648e-10 1.63251e-07 DIIS + @RHF iter 9: -76.02624723526735 -2.17142e-11 3.41652e-08 DIIS + @RHF iter 10: -76.02624723526817 -8.24230e-13 2.86776e-09 DIIS + @RHF iter 11: -76.02624723526822 -4.26326e-14 4.94747e-10 DIIS + @RHF iter 12: -76.02624723526826 -4.26326e-14 2.79085e-11 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.553142 2A -1.335317 3A -0.690362 + 4A -0.570844 5A -0.493638 + + Virtual: + + 6A 0.183810 7A 0.255507 8A 0.775369 + 9A 0.859737 10A 1.166478 11A 1.199561 + 12A 1.256607 13A 1.420127 14A 1.483581 + 15A 1.658062 16A 1.863073 17A 1.943193 + 18A 2.429915 19A 2.478092 20A 3.293269 + 21A 3.321816 22A 3.509529 23A 3.840000 + 24A 4.154260 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -76.02624723526826 + + => Energetics <= + + Nuclear Repulsion Energy = 9.1341215651621663 + One-Electron Energy = -123.0341331387326420 + Two-Electron Energy = 37.8737643383022231 + Total Energy = -76.0262472352682579 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000358 -0.0001886 -0.0001528 + Dipole Y : -0.1846051 1.0123075 0.8277024 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.8277024 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:04 2023 +Module time: + user time = 4.86 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6002.36 seconds = 100.04 minutes + system time = 463.49 seconds = 7.72 minutes + total time = 2026 seconds = 33.77 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:04 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 9.13412156516217 + SCF energy = -76.02624723526826 + One-electron energy = -123.03413313844240 + Two-electron energy = 37.87376433801199 + Reference energy = -76.02624723526824 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:05 2023 +Module time: + user time = 1.41 seconds = 0.02 minutes + system time = 0.17 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6005.13 seconds = 100.09 minutes + system time = 463.81 seconds = 7.73 minutes + total time = 2027 seconds = 33.78 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 9.134121565162166 + SCF energy (wfn) = -76.026247235268258 + Reference energy (file100) = -76.026247235268244 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-08 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.2047416584822422 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.204741658482242 0.000e+00 0.000000 0.000000 0.000000 0.110432 + 1 -0.209569710912329 2.689e-02 0.004116 0.008794 0.008794 0.117364 + 2 -0.213582857441033 9.552e-03 0.004855 0.010128 0.010128 0.122837 + 3 -0.214014150006256 2.519e-03 0.005303 0.010937 0.010937 0.124122 + 4 -0.214025030330241 5.726e-04 0.005343 0.011106 0.011106 0.124330 + 5 -0.214037009612059 1.694e-04 0.005366 0.011216 0.011216 0.124367 + 6 -0.214035142361975 5.573e-05 0.005375 0.011261 0.011261 0.124361 + 7 -0.214034914646839 1.510e-05 0.005378 0.011276 0.011276 0.124359 + 8 -0.214034791382059 2.652e-06 0.005378 0.011277 0.011277 0.124359 + 9 -0.214034741403677 6.553e-07 0.005378 0.011278 0.011278 0.124358 + 10 -0.214034756838527 1.334e-07 0.005378 0.011278 0.011278 0.124358 + 11 -0.214034755425544 2.838e-08 0.005378 0.011278 0.011278 0.124358 + 12 -0.214034755729842 4.720e-09 0.005378 0.011278 0.011278 0.124358 + + Iterations converged. + + + Largest TIA Amplitudes: + 3 0 0.0076224557 + 2 12 0.0074490063 + 2 1 -0.0060533462 + 3 13 0.0051615492 + 2 6 0.0048593559 + 1 4 0.0042882720 + 1 0 -0.0036104492 + 4 9 -0.0033856873 + 4 5 -0.0032074712 + 3 3 -0.0030972365 + + Largest TIjAb Amplitudes: + 4 4 5 5 -0.0514007869 + 2 2 2 2 -0.0363687857 + 3 3 4 4 -0.0343113132 + 2 2 1 1 -0.0305312818 + 3 4 4 5 0.0280687661 + 4 3 5 4 0.0280687661 + 2 2 3 3 -0.0274138802 + 3 3 2 2 -0.0259150309 + 2 4 6 5 -0.0229876322 + 4 2 5 6 -0.0229876322 + + SCF energy (wfn) = -76.026247235268258 + Reference energy (file100) = -76.026247235268244 + + Opposite-spin MP2 correlation energy = -0.153059686929371 + Same-spin MP2 correlation energy = -0.051681971552872 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.204741658482242 + * MP2 total energy = -76.230988893750492 + + Opposite-spin CCSD correlation energy = -0.167946585290963 + Same-spin CCSD correlation energy = -0.046088170438879 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.214034755729842 + * CCSD total energy = -76.240281990998085 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 9.134121565162166 + SCF energy (wfn) = -76.026247235268258 + Reference energy (file100) = -76.026247235268244 + CCSD energy (file100) = -0.214034755729842 + Total CCSD energy (file100) = -76.240281990998085 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.003117783182112 + * CCSD(T) total energy = -76.243399774180205 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.44 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-08, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-10, + 'SCF__E_CONVERGENCE': 1e-10, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [2.3955938468489535e-05, -0.1286167964673729, 0.0, 1.4209628098372964, 1.0208779064706976, + 0.0, -1.421343007965138, 1.0203639880536655, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:05 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000023955938 -0.128616796467 0.000000000000 15.994914619570 + H 1.420962809837 1.020877906471 0.000000000000 1.007825032230 + H -1.421343007965 1.020363988054 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 25.46272 B = 14.78759 C = 9.35477 [cm^-1] + Rotational constants: A = 763353.01209 B = 443320.85905 C = 280448.86127 [MHz] + Nuclear repulsion = 9.106083047572135 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-10 + Density threshold = 1.00e-10 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 3.4549149173E-02. + Reciprocal condition number of the overlap matrix is 9.3168133511E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.50061909801177 -7.55006e+01 0.00000e+00 + @RHF iter 1: -75.95233981461810 -4.51721e-01 1.74218e-02 ADIIS/DIIS + @RHF iter 2: -76.00596297407583 -5.36232e-02 1.00963e-02 ADIIS/DIIS + @RHF iter 3: -76.02557274997513 -1.96098e-02 1.07910e-03 ADIIS/DIIS + @RHF iter 4: -76.02603896613704 -4.66216e-04 2.16953e-04 ADIIS/DIIS + @RHF iter 5: -76.02605972707551 -2.07609e-05 3.92642e-05 DIIS + @RHF iter 6: -76.02606066712443 -9.40049e-07 5.91069e-06 DIIS + @RHF iter 7: -76.02606068977792 -2.26535e-08 7.30722e-07 DIIS + @RHF iter 8: -76.02606069012408 -3.46162e-10 1.71827e-07 DIIS + @RHF iter 9: -76.02606069014834 -2.42579e-11 3.49020e-08 DIIS + @RHF iter 10: -76.02606069014932 -9.80549e-13 2.91657e-09 DIIS + @RHF iter 11: -76.02606069014934 -1.42109e-14 5.02151e-10 DIIS + @RHF iter 12: -76.02606069014942 -8.52651e-14 2.81658e-11 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.553508 2A -1.333642 3A -0.689399 + 4A -0.569728 5A -0.493342 + + Virtual: + + 6A 0.183387 7A 0.255026 8A 0.774256 + 9A 0.855802 10A 1.166341 11A 1.199561 + 12A 1.256518 13A 1.423309 14A 1.481844 + 15A 1.659234 16A 1.864289 17A 1.938294 + 18A 2.423824 19A 2.470296 20A 3.289244 + 21A 3.320077 22A 3.505176 23A 3.838691 + 24A 4.149414 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -76.02606069014942 + + => Energetics <= + + Nuclear Repulsion Energy = 9.1060830475721346 + One-Electron Energy = -122.9850512202601607 + Two-Electron Energy = 37.8529074825385976 + Total Energy = -76.0260606901494214 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0000359 -0.0001886 -0.0001527 + Dipole Y : -0.1851358 1.0123075 0.8271717 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.8271717 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:06 2023 +Module time: + user time = 4.98 seconds = 0.08 minutes + system time = 0.34 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6018.25 seconds = 100.30 minutes + system time = 465.13 seconds = 7.75 minutes + total time = 2028 seconds = 33.80 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:06 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 9.10608304757213 + SCF energy = -76.02606069014942 + One-electron energy = -122.98505121996544 + Two-electron energy = 37.85290748224394 + Reference energy = -76.02606069014936 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:06 2023 +Module time: + user time = 1.34 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6020.70 seconds = 100.34 minutes + system time = 465.44 seconds = 7.76 minutes + total time = 2028 seconds = 33.80 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 9.106083047572135 + SCF energy (wfn) = -76.026060690149421 + Reference energy (file100) = -76.026060690149365 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-08 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.2049118624075180 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.204911862407518 0.000e+00 0.000000 0.000000 0.000000 0.110679 + 1 -0.209714535097973 2.701e-02 0.004137 0.008825 0.008825 0.117640 + 2 -0.213753594574117 9.622e-03 0.004883 0.010167 0.010167 0.123162 + 3 -0.214190133684819 2.547e-03 0.005338 0.011008 0.011008 0.124465 + 4 -0.214201235718364 5.811e-04 0.005380 0.011226 0.011226 0.124675 + 5 -0.214213375446077 1.736e-04 0.005404 0.011340 0.011340 0.124713 + 6 -0.214211419986122 5.731e-05 0.005413 0.011387 0.011387 0.124706 + 7 -0.214211182839899 1.541e-05 0.005416 0.011402 0.011402 0.124704 + 8 -0.214211055031971 2.704e-06 0.005416 0.011404 0.011404 0.124704 + 9 -0.214211004515215 6.689e-07 0.005416 0.011404 0.011404 0.124704 + 10 -0.214211020145922 1.361e-07 0.005416 0.011404 0.011404 0.124704 + 11 -0.214211018672264 2.907e-08 0.005416 0.011404 0.011404 0.124704 + 12 -0.214211018977888 4.857e-09 0.005416 0.011404 0.011404 0.124704 + + Iterations converged. + + + Largest TIA Amplitudes: + 3 0 0.0077510702 + 2 12 0.0074897927 + 2 1 -0.0060273499 + 3 13 0.0051923780 + 2 6 0.0049145732 + 1 4 0.0043200565 + 1 0 -0.0035925126 + 4 9 -0.0033909426 + 4 5 -0.0032336389 + 3 3 -0.0031389474 + + Largest TIjAb Amplitudes: + 4 4 5 5 -0.0514137702 + 2 2 2 2 -0.0364104301 + 3 3 4 4 -0.0344582148 + 2 2 1 1 -0.0307735160 + 3 4 4 5 0.0281384403 + 4 3 5 4 0.0281384403 + 2 2 3 3 -0.0275936996 + 3 3 2 2 -0.0259008547 + 2 4 6 5 -0.0229496756 + 4 2 5 6 -0.0229496756 + + SCF energy (wfn) = -76.026060690149421 + Reference energy (file100) = -76.026060690149365 + + Opposite-spin MP2 correlation energy = -0.153207982022809 + Same-spin MP2 correlation energy = -0.051703880384709 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.204911862407518 + * MP2 total energy = -76.230972552556878 + + Opposite-spin CCSD correlation energy = -0.168131768590249 + Same-spin CCSD correlation energy = -0.046079250387638 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.214211018977888 + * CCSD total energy = -76.240271709127256 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 9.106083047572135 + SCF energy (wfn) = -76.026060690149421 + Reference energy (file100) = -76.026060690149365 + CCSD energy (file100) = -0.214211018977888 + Total CCSD energy (file100) = -76.240271709127256 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.003128514833442 + * CCSD(T) total energy = -76.243400223960691 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.41 + + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // FiniteDifference Results // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // FiniteDifference Computations // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5202536763291923, + 0.0, -1.0146045311813028, 0.5202536763291923, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:07 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.014772354948 0.520253676329 0.000000000000 1.007825032230 + H -1.014604531181 0.520253676329 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99488 B = 29.00772 C = 22.38228 [cm^-1] + Rotational constants: A = 2937812.55784 B = 869629.70166 C = 671004.01899 [MHz] + Nuclear repulsion = 14.148676419353466 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965634232E-02. + Reciprocal condition number of the overlap matrix is 2.9964433405E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49064073504690 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38421185117591 1.06429e-01 2.22320e-02 ADIIS/DIIS + @RHF iter 2: -75.45956449661141 -7.53526e-02 9.28012e-03 ADIIS/DIIS + @RHF iter 3: -75.47382750180270 -1.42630e-02 8.89596e-04 ADIIS/DIIS + @RHF iter 4: -75.47407611544450 -2.48614e-04 8.75738e-05 DIIS + @RHF iter 5: -75.47407834986360 -2.23442e-06 1.11160e-05 DIIS + @RHF iter 6: -75.47407840050774 -5.06441e-08 2.05424e-06 DIIS + @RHF iter 7: -75.47407840253422 -2.02648e-09 2.94944e-07 DIIS + @RHF iter 8: -75.47407840258208 -4.78622e-11 4.48988e-08 DIIS + @RHF iter 9: -75.47407840258333 -1.25056e-12 5.49492e-09 DIIS + @RHF iter 10: -75.47407840258330 2.84217e-14 8.95769e-10 DIIS + @RHF iter 11: -75.47407840258342 -1.13687e-13 5.86121e-11 DIIS + @RHF iter 12: -75.47407840258333 8.52651e-14 8.28945e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490014 2A -1.562284 3A -0.980326 + 4A -0.599457 5A -0.534162 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055500 + 9A 1.090888 10A 1.137143 11A 1.219713 + 12A 1.320461 13A 1.546543 14A 1.559885 + 15A 2.048674 16A 2.053000 17A 2.285673 + 18A 3.339165 19A 3.453109 20A 3.462682 + 21A 3.816173 22A 3.832312 23A 4.816738 + 24A 5.425779 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47407840258333 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486764193534658 + One-Electron Energy = -130.9130246557361943 + Two-Electron Energy = 41.2902698337993996 + Total Energy = -75.4740784025833307 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000633 + Dipole Y : 0.0689544 0.5160160 0.5849704 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5849704 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:07 2023 +Module time: + user time = 4.65 seconds = 0.08 minutes + system time = 0.32 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6035.65 seconds = 100.59 minutes + system time = 466.82 seconds = 7.78 minutes + total time = 2029 seconds = 33.82 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:08 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14867641935347 + SCF energy = -75.47407840258333 + One-electron energy = -130.91302465570249 + Two-electron energy = 41.29026983376571 + Reference energy = -75.47407840258332 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:08 2023 +Module time: + user time = 1.33 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6038.07 seconds = 100.63 minutes + system time = 467.12 seconds = 7.79 minutes + total time = 2030 seconds = 33.83 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148676419353466 + SCF energy (wfn) = -75.474078402583331 + Reference energy (file100) = -75.474078402583316 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809411786504768 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941178650477 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760192702822 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189820916084042 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956339572902 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951514459907 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953171323517 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189952902550958 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952820388583 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952835026006 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952830622736 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952831721344 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952831840795 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952831901172 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952831898320 7.661e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067426656 + 1 0 -0.0058200003 + 3 2 -0.0033015876 + 2 14 0.0028009891 + 3 5 0.0025474098 + 4 3 -0.0022300137 + 1 5 -0.0018485171 + 2 17 0.0018063763 + 3 0 0.0017524284 + 3 7 0.0016779127 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438089596 + 3 3 2 2 -0.0371729571 + 3 4 2 3 -0.0281862947 + 4 3 3 2 -0.0281862947 + 2 2 6 6 -0.0258840184 + 2 2 5 5 -0.0226427065 + 2 4 6 3 -0.0185476925 + 4 2 3 6 -0.0185476925 + 3 3 9 9 -0.0182046364 + 2 3 6 2 -0.0177310559 + + SCF energy (wfn) = -75.474078402583331 + Reference energy (file100) = -75.474078402583316 + + Opposite-spin MP2 correlation energy = -0.133509021996386 + Same-spin MP2 correlation energy = -0.047432156654091 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941178650477 + * MP2 total energy = -75.655019581233788 + + Opposite-spin CCSD correlation energy = -0.145094986238925 + Same-spin CCSD correlation energy = -0.044857845659395 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952831898320 + * CCSD total energy = -75.664031234481641 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148676419353466 + SCF energy (wfn) = -75.474078402583331 + Reference energy (file100) = -75.474078402583316 + CCSD energy (file100) = -0.189952831898320 + Total CCSD energy (file100) = -75.664031234481641 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988122207638 + * CCSD(T) total energy = -75.666019356689276 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.44 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.018091221072416, 0.5202536763291923, + 0.0, -1.011285665056746, 0.5202536763291923, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:08 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 + H 1.018091221072 0.520253676329 0.000000000000 1.007825032230 + H -1.011285665057 0.520253676329 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99664 B = 29.00720 C = 22.38207 [cm^-1] + Rotational constants: A = 2937865.37061 B = 869614.06869 C = 670997.46668 [MHz] + Nuclear repulsion = 14.148767642869618 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2964377488E-02. + Reciprocal condition number of the overlap matrix is 2.9961543427E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49058190957075 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38415232223365 1.06430e-01 2.22323e-02 ADIIS/DIIS + @RHF iter 2: -75.45950718576768 -7.53549e-02 9.28028e-03 ADIIS/DIIS + @RHF iter 3: -75.47377070163787 -1.42635e-02 8.89615e-04 ADIIS/DIIS + @RHF iter 4: -75.47401932661477 -2.48625e-04 8.75779e-05 DIIS + @RHF iter 5: -75.47402156137602 -2.23476e-06 1.11183e-05 DIIS + @RHF iter 6: -75.47402161204599 -5.06700e-08 2.05479e-06 DIIS + @RHF iter 7: -75.47402161407402 -2.02803e-09 2.95004e-07 DIIS + @RHF iter 8: -75.47402161412191 -4.78906e-11 4.48984e-08 DIIS + @RHF iter 9: -75.47402161412320 -1.29319e-12 5.49737e-09 DIIS + @RHF iter 10: -75.47402161412315 5.68434e-14 8.97434e-10 DIIS + @RHF iter 11: -75.47402161412317 -2.84217e-14 6.22749e-11 DIIS + @RHF iter 12: -75.47402161412313 4.26326e-14 1.02362e-11 DIIS + @RHF iter 13: -75.47402161412306 7.10543e-14 2.52194e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490018 2A -1.562289 3A -0.980320 + 4A -0.599458 5A -0.534162 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055486 + 9A 1.090883 10A 1.137141 11A 1.219676 + 12A 1.320499 13A 1.546550 14A 1.559888 + 15A 2.048675 16A 2.053006 17A 2.285678 + 18A 3.339082 19A 3.453102 20A 3.462735 + 21A 3.816181 22A 3.832305 23A 4.816502 + 24A 5.426219 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47402161412306 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1487676428696183 + One-Electron Energy = -130.9130845483700796 + Two-Electron Energy = 41.2902952913774044 + Total Energy = -75.4740216141230604 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0008096 0.0033751 0.0025655 + Dipole Y : 0.0689574 0.5160160 0.5849734 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5849790 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:09 2023 +Module time: + user time = 4.98 seconds = 0.08 minutes + system time = 0.35 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6051.59 seconds = 100.86 minutes + system time = 468.47 seconds = 7.81 minutes + total time = 2031 seconds = 33.85 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:09 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14876764286962 + SCF energy = -75.47402161412306 + One-electron energy = -130.91308454833882 + Two-electron energy = 41.29029529134610 + Reference energy = -75.47402161412310 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:09 2023 +Module time: + user time = 1.83 seconds = 0.03 minutes + system time = 0.24 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6054.49 seconds = 100.91 minutes + system time = 468.84 seconds = 7.81 minutes + total time = 2031 seconds = 33.85 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148767642869618 + SCF energy (wfn) = -75.474021614123060 + Reference energy (file100) = -75.474021614123103 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809410303360003 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941030336000 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760038272877 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189820781486316 4.990e-03 0.003430 0.007391 0.007391 0.096648 + 3 -0.189956209379456 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951384353735 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953041270612 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189952772521979 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952690349436 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952704986308 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952700582662 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952701681249 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952701800755 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952701861163 4.626e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952701858313 7.665e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067425064 + 1 0 -0.0058198187 + 3 2 -0.0033016104 + 2 14 -0.0027997998 + 3 5 0.0025469490 + 4 3 -0.0022301402 + 1 5 -0.0018475167 + 2 17 0.0018056975 + 3 0 0.0017524012 + 3 7 0.0016778350 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438089262 + 3 3 2 2 -0.0371704167 + 3 4 2 3 -0.0281846568 + 4 3 3 2 -0.0281846568 + 2 2 6 6 -0.0258797507 + 2 2 5 5 -0.0226464271 + 2 4 6 3 -0.0185412223 + 4 2 3 6 -0.0185412223 + 3 3 9 9 -0.0182042918 + 2 3 6 2 -0.0177215277 + + SCF energy (wfn) = -75.474021614123060 + Reference energy (file100) = -75.474021614123103 + + Opposite-spin MP2 correlation energy = -0.133508932844437 + Same-spin MP2 correlation energy = -0.047432097491563 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941030336000 + * MP2 total energy = -75.654962644459104 + + Opposite-spin CCSD correlation energy = -0.145094922670315 + Same-spin CCSD correlation energy = -0.044857779187997 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952701858313 + * CCSD total energy = -75.663974315981420 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148767642869618 + SCF energy (wfn) = -75.474021614123060 + Reference energy (file100) = -75.474021614123103 + CCSD energy (file100) = -0.189952701858313 + Total CCSD energy (file100) = -75.663974315981420 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988133505729 + * CCSD(T) total energy = -75.665962449487139 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.57 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0114534888233027, 0.5202536763291923, + 0.0, -1.0179233973058595, 0.5202536763291923, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:10 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 + H 1.011453488823 0.520253676329 0.000000000000 1.007825032230 + H -1.017923397306 0.520253676329 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99647 B = 29.00725 C = 22.38209 [cm^-1] + Rotational constants: A = 2937860.28660 B = 869615.57357 C = 670998.09743 [MHz] + Nuclear repulsion = 14.148758861199836 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2964498452E-02. + Reciprocal condition number of the overlap matrix is 2.9961821592E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49058757244914 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38415805283483 1.06430e-01 2.22323e-02 ADIIS/DIIS + @RHF iter 2: -75.45951270284321 -7.53547e-02 9.28026e-03 ADIIS/DIIS + @RHF iter 3: -75.47377616955249 -1.42635e-02 8.89613e-04 ADIIS/DIIS + @RHF iter 4: -75.47402479343809 -2.48624e-04 8.75775e-05 DIIS + @RHF iter 5: -75.47402702816638 -2.23473e-06 1.11180e-05 DIIS + @RHF iter 6: -75.47402707883396 -5.06676e-08 2.05474e-06 DIIS + @RHF iter 7: -75.47402708086180 -2.02785e-09 2.94998e-07 DIIS + @RHF iter 8: -75.47402708090956 -4.77627e-11 4.48985e-08 DIIS + @RHF iter 9: -75.47402708091084 -1.27898e-12 5.49713e-09 DIIS + @RHF iter 10: -75.47402708091082 2.84217e-14 8.97275e-10 DIIS + @RHF iter 11: -75.47402708091087 -5.68434e-14 6.19294e-11 DIIS + @RHF iter 12: -75.47402708091086 1.42109e-14 1.00917e-11 DIIS + @RHF iter 13: -75.47402708091086 0.00000e+00 2.47624e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490018 2A -1.562288 3A -0.980321 + 4A -0.599458 5A -0.534162 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055487 + 9A 1.090883 10A 1.137141 11A 1.219680 + 12A 1.320496 13A 1.546549 14A 1.559888 + 15A 2.048675 16A 2.053005 17A 2.285677 + 18A 3.339090 19A 3.453103 20A 3.462730 + 21A 3.816180 22A 3.832305 23A 4.816525 + 24A 5.426177 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47402708091086 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1487588611998358 + One-Electron Energy = -130.9130787828265170 + Two-Electron Energy = 41.2902928407158214 + Total Energy = -75.4740270809108580 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0007697 -0.0032086 -0.0024389 + Dipole Y : 0.0689571 0.5160160 0.5849731 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5849782 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:10 2023 +Module time: + user time = 4.85 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6068.52 seconds = 101.14 minutes + system time = 470.33 seconds = 7.84 minutes + total time = 2032 seconds = 33.87 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:11 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14875886119984 + SCF energy = -75.47402708091086 + One-electron energy = -130.91307878279636 + Two-electron energy = 41.29029284068564 + Reference energy = -75.47402708091089 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:11 2023 +Module time: + user time = 1.34 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6070.96 seconds = 101.18 minutes + system time = 470.64 seconds = 7.84 minutes + total time = 2033 seconds = 33.88 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148758861199836 + SCF energy (wfn) = -75.474027080910858 + Reference energy (file100) = -75.474027080910886 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809410446130146 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941044613015 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760053138596 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189820794442869 4.990e-03 0.003430 0.007391 0.007391 0.096648 + 3 -0.189956221912028 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951396877905 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953053789654 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189952785038718 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952702867153 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952717504079 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952713100469 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952714199058 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952714318559 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952714378963 4.625e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952714376113 7.665e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067425217 + 1 0 -0.0058198362 + 3 2 -0.0033016082 + 2 14 -0.0027999142 + 3 5 0.0025469933 + 4 3 -0.0022301280 + 1 5 -0.0018476130 + 2 17 0.0018057627 + 3 0 0.0017524039 + 3 7 0.0016778425 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438089294 + 3 3 2 2 -0.0371706612 + 3 4 2 3 -0.0281848144 + 4 3 3 2 -0.0281848144 + 2 2 6 6 -0.0258801612 + 2 2 5 5 -0.0226460693 + 2 4 6 3 -0.0185418447 + 4 2 3 6 -0.0185418447 + 3 3 9 9 -0.0182043250 + 2 3 6 2 -0.0177224443 + + SCF energy (wfn) = -75.474027080910858 + Reference energy (file100) = -75.474027080910886 + + Opposite-spin MP2 correlation energy = -0.133508941426275 + Same-spin MP2 correlation energy = -0.047432103186740 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941044613015 + * MP2 total energy = -75.654968125523908 + + Opposite-spin CCSD correlation energy = -0.145094928789326 + Same-spin CCSD correlation energy = -0.044857785586787 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952714376113 + * CCSD total energy = -75.663979795287005 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148758861199836 + SCF energy (wfn) = -75.474027080910858 + Reference energy (file100) = -75.474027080910886 + CCSD energy (file100) = -0.189952714376113 + Total CCSD energy (file100) = -75.663979795287005 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988132418109 + * CCSD(T) total energy = -75.665967927705111 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.51 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0147723549478593, 0.523572542453749, + 0.0, -1.0146045311813028, 0.523572542453749, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:12 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 + H 1.014772354948 0.523572542454 0.000000000000 1.007825032230 + H -1.014604531181 0.523572542454 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 96.75646 B = 29.00772 C = 22.31704 [cm^-1] + Rotational constants: A = 2900685.69183 B = 869629.70160 C = 669048.12182 [MHz] + Nuclear repulsion = 14.126881239778101 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3058241429E-02. + Reciprocal condition number of the overlap matrix is 3.0182248891E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49426918395267 -7.54943e+01 0.00000e+00 + @RHF iter 1: -75.38946151085361 1.04808e-01 2.22029e-02 ADIIS/DIIS + @RHF iter 2: -75.46464035566655 -7.51788e-02 9.27370e-03 ADIIS/DIIS + @RHF iter 3: -75.47889142599779 -1.42511e-02 8.89569e-04 ADIIS/DIIS + @RHF iter 4: -75.47913971102774 -2.48285e-04 8.72997e-05 DIIS + @RHF iter 5: -75.47914192795889 -2.21693e-06 1.11265e-05 DIIS + @RHF iter 6: -75.47914197866847 -5.07096e-08 2.05581e-06 DIIS + @RHF iter 7: -75.47914198069621 -2.02775e-09 2.94156e-07 DIIS + @RHF iter 8: -75.47914198074369 -4.74785e-11 4.46750e-08 DIIS + @RHF iter 9: -75.47914198074494 -1.25056e-12 5.47763e-09 DIIS + @RHF iter 10: -75.47914198074494 0.00000e+00 8.94611e-10 DIIS + @RHF iter 11: -75.47914198074491 2.84217e-14 5.86655e-11 DIIS + @RHF iter 12: -75.47914198074491 0.00000e+00 8.21637e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490095 2A -1.561913 3A -0.978475 + 4A -0.599877 5A -0.534014 + + Virtual: + + 6A 0.228616 7A 0.275757 8A 1.055730 + 9A 1.091416 10A 1.135323 11A 1.220601 + 12A 1.319666 13A 1.545571 14A 1.560406 + 15A 2.045180 16A 2.048960 17A 2.286158 + 18A 3.339601 19A 3.455735 20A 3.457782 + 21A 3.813110 22A 3.833387 23A 4.812683 + 24A 5.409132 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47914198074491 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1268812397781005 + One-Electron Energy = -130.8832996148761367 + Two-Electron Energy = 41.2772763943531160 + Total Energy = -75.4791419807449131 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000632 + Dipole Y : 0.0678365 0.5193078 0.5871443 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5871443 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:12 2023 +Module time: + user time = 4.89 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6085.14 seconds = 101.42 minutes + system time = 472.09 seconds = 7.87 minutes + total time = 2034 seconds = 33.90 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:12 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.12688123977810 + SCF energy = -75.47914198074491 + One-electron energy = -130.88329961484166 + Two-electron energy = 41.27727639431865 + Reference energy = -75.47914198074491 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:12 2023 +Module time: + user time = 1.46 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6087.73 seconds = 101.46 minutes + system time = 472.39 seconds = 7.87 minutes + total time = 2034 seconds = 33.90 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.126881239778101 + SCF energy (wfn) = -75.479141980744913 + Reference energy (file100) = -75.479141980744913 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810118085169406 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181011808516941 0.000e+00 0.000000 0.000000 0.000000 0.089185 + 1 -0.187829766091049 1.806e-02 0.002943 0.006537 0.006537 0.094452 + 2 -0.189893677512576 4.994e-03 0.003428 0.007393 0.007393 0.096668 + 3 -0.190029282071468 1.030e-03 0.003634 0.007851 0.007851 0.097015 + 4 -0.190024484532048 2.309e-04 0.003654 0.007868 0.007868 0.097061 + 5 -0.190026155647577 5.995e-05 0.003659 0.007876 0.007876 0.097064 + 6 -0.190025884581756 1.918e-05 0.003660 0.007875 0.007875 0.097063 + 7 -0.190025802413711 3.529e-06 0.003660 0.007875 0.007875 0.097063 + 8 -0.190025817116511 4.684e-07 0.003660 0.007875 0.007875 0.097063 + 9 -0.190025812670348 7.160e-08 0.003660 0.007875 0.007875 0.097063 + 10 -0.190025813776024 1.301e-08 0.003660 0.007875 0.007875 0.097063 + 11 -0.190025813895496 2.576e-09 0.003660 0.007875 0.007875 0.097063 + 12 -0.190025813955981 4.631e-10 0.003660 0.007875 0.007875 0.097063 + 13 -0.190025813953111 7.683e-11 0.003660 0.007875 0.007875 0.097063 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067465196 + 1 0 -0.0058161880 + 3 2 -0.0032962749 + 2 14 0.0028195750 + 3 5 0.0025421519 + 4 3 -0.0022217188 + 1 5 -0.0018415566 + 2 17 0.0018046135 + 3 0 0.0017466486 + 3 7 0.0016869092 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438185954 + 3 3 2 2 -0.0371217195 + 3 4 2 3 -0.0281661723 + 4 3 3 2 -0.0281661723 + 2 2 6 6 -0.0259139092 + 2 2 5 5 -0.0226359140 + 2 4 6 3 -0.0186249538 + 4 2 3 6 -0.0186249538 + 3 3 9 9 -0.0182230276 + 2 3 6 2 -0.0177867817 + + SCF energy (wfn) = -75.479141980744913 + Reference energy (file100) = -75.479141980744913 + + Opposite-spin MP2 correlation energy = -0.133567071522721 + Same-spin MP2 correlation energy = -0.047444736994220 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181011808516941 + * MP2 total energy = -75.660153789261855 + + Opposite-spin CCSD correlation energy = -0.145161512247204 + Same-spin CCSD correlation energy = -0.044864301705907 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190025813953111 + * CCSD total energy = -75.669167794698026 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.126881239778101 + SCF energy (wfn) = -75.479141980744913 + Reference energy (file100) = -75.479141980744913 + CCSD energy (file100) = -0.190025813953111 + Total CCSD energy (file100) = -75.669167794698026 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990498481031 + * CCSD(T) total energy = -75.671158293179062 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.50 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0147723549478593, 0.5169348102046356, + 0.0, -1.0146045311813028, 0.5169348102046356, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:13 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 + H 1.014772354948 0.516934810205 0.000000000000 1.007825032230 + H -1.014604531181 0.516934810205 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 99.25723 B = 29.00772 C = 22.44749 [cm^-1] + Rotational constants: A = 2975656.81157 B = 869629.70171 C = 672958.83844 [MHz] + Nuclear repulsion = 14.170436861737826 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2873150701E-02. + Reciprocal condition number of the overlap matrix is 2.9746987003E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48699043799424 -7.54870e+01 0.00000e+00 + @RHF iter 1: -75.37894503526003 1.08045e-01 2.22611e-02 ADIIS/DIIS + @RHF iter 2: -75.45447151710057 -7.55265e-02 9.28657e-03 ADIIS/DIIS + @RHF iter 3: -75.46874658511989 -1.42751e-02 8.89618e-04 ADIIS/DIIS + @RHF iter 4: -75.46899552732927 -2.48942e-04 8.78512e-05 DIIS + @RHF iter 5: -75.46899777936602 -2.25204e-06 1.11049e-05 DIIS + @RHF iter 6: -75.46899782993739 -5.05714e-08 2.05223e-06 DIIS + @RHF iter 7: -75.46899783196176 -2.02436e-09 2.95731e-07 DIIS + @RHF iter 8: -75.46899783201007 -4.83169e-11 4.51229e-08 DIIS + @RHF iter 9: -75.46899783201142 -1.35003e-12 5.51152e-09 DIIS + @RHF iter 10: -75.46899783201137 5.68434e-14 8.96767e-10 DIIS + @RHF iter 11: -75.46899783201134 2.84217e-14 5.85629e-11 DIIS + @RHF iter 12: -75.46899783201135 -1.42109e-14 8.36013e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.489936 2A -1.562649 3A -0.982175 + 4A -0.599036 5A -0.534310 + + Virtual: + + 6A 0.228948 7A 0.275615 8A 1.055271 + 9A 1.090362 10A 1.138952 11A 1.218822 + 12A 1.321268 13A 1.547496 14A 1.559364 + 15A 2.052195 16A 2.057048 17A 2.285182 + 18A 3.338683 19A 3.450455 20A 3.467590 + 21A 3.819236 22A 3.831204 23A 4.820822 + 24A 5.442514 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46899783201135 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1704368617378265 + One-Electron Energy = -130.9426571683239899 + Two-Electron Energy = 41.3032224745748096 + Total Energy = -75.4689978320113539 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000199 0.0000832 0.0000633 + Dipole Y : 0.0700607 0.5127241 0.5827848 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5827848 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:14 2023 +Module time: + user time = 4.84 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6101.60 seconds = 101.69 minutes + system time = 473.77 seconds = 7.90 minutes + total time = 2036 seconds = 33.93 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:14 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.17043686173783 + SCF energy = -75.46899783201135 + One-electron energy = -130.94265716829128 + Two-electron energy = 41.30322247454213 + Reference energy = -75.46899783201131 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:14 2023 +Module time: + user time = 1.40 seconds = 0.02 minutes + system time = 0.20 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6104.10 seconds = 101.73 minutes + system time = 474.10 seconds = 7.90 minutes + total time = 2036 seconds = 33.93 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.170436861737826 + SCF energy (wfn) = -75.468997832011354 + Reference energy (file100) = -75.468997832011311 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808711525253082 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180871152525308 0.000e+00 0.000000 0.000000 0.000000 0.089142 + 1 -0.187691171795538 1.804e-02 0.002945 0.006532 0.006532 0.094414 + 2 -0.189748729100818 4.985e-03 0.003431 0.007388 0.007388 0.096628 + 3 -0.189883975161346 1.029e-03 0.003636 0.007845 0.007845 0.096974 + 4 -0.189879123015136 2.304e-04 0.003656 0.007862 0.007862 0.097021 + 5 -0.189880765780808 5.990e-05 0.003661 0.007870 0.007870 0.097023 + 6 -0.189880499333263 1.917e-05 0.003663 0.007869 0.007869 0.097022 + 7 -0.189880417177454 3.513e-06 0.003663 0.007869 0.007869 0.097022 + 8 -0.189880431748916 4.659e-07 0.003663 0.007869 0.007869 0.097022 + 9 -0.189880427388048 7.141e-08 0.003663 0.007868 0.007868 0.097022 + 10 -0.189880428479731 1.302e-08 0.003663 0.007868 0.007868 0.097022 + 11 -0.189880428599159 2.575e-09 0.003663 0.007868 0.007868 0.097022 + 12 -0.189880428659428 4.617e-10 0.003663 0.007868 0.007868 0.097022 + 13 -0.189880428656592 7.639e-11 0.003663 0.007868 0.007868 0.097022 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067387832 + 1 0 -0.0058237715 + 3 2 -0.0033068750 + 2 14 0.0027824201 + 3 5 0.0025524428 + 4 3 -0.0022383381 + 1 5 -0.0018555904 + 2 17 0.0018080434 + 3 0 0.0017578726 + 3 7 0.0016689341 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437994245 + 3 3 2 2 -0.0372241141 + 3 4 2 3 -0.0282064021 + 4 3 3 2 -0.0282064021 + 2 2 6 6 -0.0258521273 + 2 2 5 5 -0.0226490846 + 2 4 6 3 -0.0184688957 + 4 2 3 6 -0.0184688957 + 3 3 9 9 -0.0181855247 + 2 3 6 2 -0.0176738988 + + SCF energy (wfn) = -75.468997832011354 + Reference energy (file100) = -75.468997832011311 + + Opposite-spin MP2 correlation energy = -0.133451409812868 + Same-spin MP2 correlation energy = -0.047419742712441 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180871152525308 + * MP2 total energy = -75.649868984536624 + + Opposite-spin CCSD correlation energy = -0.145028931621425 + Same-spin CCSD correlation energy = -0.044851497035167 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189880428656592 + * CCSD total energy = -75.658878260667905 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.170436861737826 + SCF energy (wfn) = -75.468997832011354 + Reference energy (file100) = -75.468997832011311 + CCSD energy (file100) = -0.189880428656592 + Total CCSD energy (file100) = -75.658878260667905 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985772268256 + * CCSD(T) total energy = -75.660864032936161 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.45 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0147723549478593, + 0.5202536763291923, 0.0033188661245566312, -1.0146045311813028, 0.5202536763291923, + 0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:15 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 + H 1.014772354948 0.520253676329 0.003318866125 1.007825032230 + H -1.014604531181 0.520253676329 0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99089 B = 29.00772 C = 22.38208 [cm^-1] + Rotational constants: A = 2937693.00619 B = 869629.70166 C = 670997.78205 [MHz] + Nuclear repulsion = 14.148606955422354 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965929425E-02. + Reciprocal condition number of the overlap matrix is 2.9965127585E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49065234338278 -7.54907e+01 0.00000e+00 + @RHF iter 1: -75.38422862313880 1.06424e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45958071414827 -7.53521e-02 9.28010e-03 ADIIS/DIIS + @RHF iter 3: -75.47384368106694 -1.42630e-02 8.89596e-04 ADIIS/DIIS + @RHF iter 4: -75.47409229366059 -2.48613e-04 8.75730e-05 DIIS + @RHF iter 5: -75.47409452802367 -2.23436e-06 1.11161e-05 DIIS + @RHF iter 6: -75.47409457866813 -5.06445e-08 2.05425e-06 DIIS + @RHF iter 7: -75.47409458069458 -2.02645e-09 2.94942e-07 DIIS + @RHF iter 8: -75.47409458074249 -4.79048e-11 4.48981e-08 DIIS + @RHF iter 9: -75.47409458074371 -1.22213e-12 5.49487e-09 DIIS + @RHF iter 10: -75.47409458074378 -7.10543e-14 8.95767e-10 DIIS + @RHF iter 11: -75.47409458074372 5.68434e-14 5.86123e-11 DIIS + @RHF iter 12: -75.47409458074372 0.00000e+00 8.28845e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490014 2A -1.562283 3A -0.980320 + 4A -0.599458 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055501 + 9A 1.090889 10A 1.137137 11A 1.219716 + 12A 1.320459 13A 1.546540 14A 1.559887 + 15A 2.048663 16A 2.052987 17A 2.285674 + 18A 3.339167 19A 3.453117 20A 3.462667 + 21A 3.816163 22A 3.832315 23A 4.816725 + 24A 5.425726 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47409458074372 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486069554223537 + One-Electron Energy = -130.9129299902704702 + Two-Electron Energy = 41.2902284541043940 + Total Energy = -75.4740945807437242 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000633 + Dipole Y : 0.0689494 0.5160160 0.5849654 + Dipole Z : 0.0004399 0.0032918 0.0037317 + Magnitude : 0.5849773 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:15 2023 +Module time: + user time = 4.78 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6117.43 seconds = 101.96 minutes + system time = 475.45 seconds = 7.92 minutes + total time = 2037 seconds = 33.95 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39330 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:15 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14860695542235 + SCF energy = -75.47409458074372 + One-electron energy = -130.91292999023705 + Two-electron energy = 41.29022845407091 + Reference energy = -75.47409458074378 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:15 2023 +Module time: + user time = 1.34 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6119.86 seconds = 102.00 minutes + system time = 475.76 seconds = 7.93 minutes + total time = 2037 seconds = 33.95 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148606955422354 + SCF energy (wfn) = -75.474094580743724 + Reference energy (file100) = -75.474094580743781 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809414029753009 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941402975301 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760413739620 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821147254486 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956571315078 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951746289175 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953403197997 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953134418072 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953052255678 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953066893311 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953062489905 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953063588535 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953063707986 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953063768363 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953063765511 7.661e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067426779 + 1 0 -0.0058199882 + 3 2 -0.0033015707 + 2 14 0.0028010483 + 3 5 0.0025473934 + 4 3 -0.0022299872 + 1 5 -0.0018484947 + 2 17 0.0018063708 + 3 0 0.0017524105 + 3 7 0.0016779414 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438089902 + 3 3 2 2 -0.0371727938 + 3 4 2 3 -0.0281862306 + 4 3 3 2 -0.0281862306 + 2 2 6 6 -0.0258841169 + 2 2 5 5 -0.0226426855 + 2 4 6 3 -0.0185479413 + 4 2 3 6 -0.0185479413 + 3 3 9 9 -0.0182046962 + 2 3 6 2 -0.0177312359 + + SCF energy (wfn) = -75.474094580743724 + Reference energy (file100) = -75.474094580743781 + + Opposite-spin MP2 correlation energy = -0.133509206458814 + Same-spin MP2 correlation energy = -0.047432196516487 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941402975301 + * MP2 total energy = -75.655035983719088 + + Opposite-spin CCSD correlation energy = -0.145095197684163 + Same-spin CCSD correlation energy = -0.044857866081348 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953063765511 + * CCSD total energy = -75.664047644509296 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148606955422354 + SCF energy (wfn) = -75.474094580743724 + Reference energy (file100) = -75.474094580743781 + CCSD energy (file100) = -0.189953063765511 + Total CCSD energy (file100) = -75.664047644509296 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988129745142 + * CCSD(T) total energy = -75.666035774254439 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.50 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0147723549478593, + 0.5202536763291923, -0.0033188661245566312, -1.0146045311813028, 0.5202536763291923, + -0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:16 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 + H 1.014772354948 0.520253676329 -0.003318866125 1.007825032230 + H -1.014604531181 0.520253676329 -0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99089 B = 29.00772 C = 22.38208 [cm^-1] + Rotational constants: A = 2937693.00619 B = 869629.70166 C = 670997.78205 [MHz] + Nuclear repulsion = 14.148606955422354 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965929425E-02. + Reciprocal condition number of the overlap matrix is 2.9965127585E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49065234338275 -7.54907e+01 0.00000e+00 + @RHF iter 1: -75.38422862313877 1.06424e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45958071414826 -7.53521e-02 9.28010e-03 ADIIS/DIIS + @RHF iter 3: -75.47384368106692 -1.42630e-02 8.89596e-04 ADIIS/DIIS + @RHF iter 4: -75.47409229366060 -2.48613e-04 8.75730e-05 DIIS + @RHF iter 5: -75.47409452802363 -2.23436e-06 1.11161e-05 DIIS + @RHF iter 6: -75.47409457866813 -5.06445e-08 2.05425e-06 DIIS + @RHF iter 7: -75.47409458069460 -2.02647e-09 2.94942e-07 DIIS + @RHF iter 8: -75.47409458074245 -4.78479e-11 4.48981e-08 DIIS + @RHF iter 9: -75.47409458074370 -1.25056e-12 5.49487e-09 DIIS + @RHF iter 10: -75.47409458074368 1.42109e-14 8.95767e-10 DIIS + @RHF iter 11: -75.47409458074371 -2.84217e-14 5.86128e-11 DIIS + @RHF iter 12: -75.47409458074374 -2.84217e-14 8.28889e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490014 2A -1.562283 3A -0.980320 + 4A -0.599458 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055501 + 9A 1.090889 10A 1.137137 11A 1.219716 + 12A 1.320459 13A 1.546540 14A 1.559887 + 15A 2.048663 16A 2.052987 17A 2.285674 + 18A 3.339167 19A 3.453117 20A 3.462667 + 21A 3.816163 22A 3.832315 23A 4.816725 + 24A 5.425726 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47409458074374 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486069554223537 + One-Electron Energy = -130.9129299902705270 + Two-Electron Energy = 41.2902284541044509 + Total Energy = -75.4740945807437242 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000633 + Dipole Y : 0.0689494 0.5160160 0.5849654 + Dipole Z : -0.0004399 -0.0032918 -0.0037317 + Magnitude : 0.5849773 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:17 2023 +Module time: + user time = 4.83 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6133.92 seconds = 102.23 minutes + system time = 477.21 seconds = 7.95 minutes + total time = 2039 seconds = 33.98 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39330 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:17 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14860695542235 + SCF energy = -75.47409458074374 + One-electron energy = -130.91292999023682 + Two-electron energy = 41.29022845407078 + Reference energy = -75.47409458074368 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:17 2023 +Module time: + user time = 1.39 seconds = 0.02 minutes + system time = 0.17 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6136.44 seconds = 102.27 minutes + system time = 477.50 seconds = 7.96 minutes + total time = 2039 seconds = 33.98 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148606955422354 + SCF energy (wfn) = -75.474094580743738 + Reference energy (file100) = -75.474094580743682 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809414029753003 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941402975300 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760413739619 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821147254485 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956571315077 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951746289174 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953403197996 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953134418072 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953052255677 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953066893310 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953062489904 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953063588534 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953063707986 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953063768362 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953063765510 7.661e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067426779 + 1 0 -0.0058199882 + 3 2 -0.0033015707 + 2 14 0.0028010483 + 3 5 0.0025473934 + 4 3 -0.0022299872 + 1 5 -0.0018484947 + 2 17 0.0018063708 + 3 0 0.0017524105 + 3 7 0.0016779414 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438089902 + 3 3 2 2 -0.0371727938 + 3 4 2 3 -0.0281862306 + 4 3 3 2 -0.0281862306 + 2 2 6 6 -0.0258841169 + 2 2 5 5 -0.0226426855 + 2 4 6 3 -0.0185479413 + 4 2 3 6 -0.0185479413 + 3 3 9 9 -0.0182046962 + 2 3 6 2 -0.0177312359 + + SCF energy (wfn) = -75.474094580743738 + Reference energy (file100) = -75.474094580743682 + + Opposite-spin MP2 correlation energy = -0.133509206458814 + Same-spin MP2 correlation energy = -0.047432196516487 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941402975300 + * MP2 total energy = -75.655035983718989 + + Opposite-spin CCSD correlation energy = -0.145095197684162 + Same-spin CCSD correlation energy = -0.044857866081348 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953063765510 + * CCSD total energy = -75.664047644509196 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148606955422354 + SCF energy (wfn) = -75.474094580743738 + Reference energy (file100) = -75.474094580743682 + CCSD energy (file100) = -0.189953063765510 + Total CCSD energy (file100) = -75.664047644509196 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988129745142 + * CCSD(T) total energy = -75.666035774254340 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.46 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0112505732193091, 0.5202536763291923, + 0.0, -1.0110827494527526, 0.5202536763291923, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:18 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.011250573219 0.520253676329 0.000000000000 1.007825032230 + H -1.011082749453 0.520253676329 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99488 B = 29.21014 C = 22.50260 [cm^-1] + Rotational constants: A = 2937812.55816 B = 875697.89890 C = 674611.04762 [MHz] + Nuclear repulsion = 14.186018083809584 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2884248642E-02. + Reciprocal condition number of the overlap matrix is 2.9748958316E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48519873522724 -7.54852e+01 0.00000e+00 + @RHF iter 1: -75.37556789287574 1.09631e-01 2.22831e-02 ADIIS/DIIS + @RHF iter 2: -75.45123665217092 -7.56688e-02 9.28996e-03 ADIIS/DIIS + @RHF iter 3: -75.46551490452846 -1.42783e-02 8.90310e-04 ADIIS/DIIS + @RHF iter 4: -75.46576396798351 -2.49063e-04 8.76348e-05 DIIS + @RHF iter 5: -75.46576620797258 -2.23999e-06 1.11228e-05 DIIS + @RHF iter 6: -75.46576625889081 -5.09182e-08 2.06928e-06 DIIS + @RHF iter 7: -75.46576626096332 -2.07251e-09 2.98285e-07 DIIS + @RHF iter 8: -75.46576626101255 -4.92264e-11 4.51484e-08 DIIS + @RHF iter 9: -75.46576626101374 -1.19371e-12 5.51558e-09 DIIS + @RHF iter 10: -75.46576626101381 -7.10543e-14 8.98302e-10 DIIS + @RHF iter 11: -75.46576626101374 7.10543e-14 5.82757e-11 DIIS + @RHF iter 12: -75.46576626101383 -8.52651e-14 8.35105e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490016 2A -1.563988 3A -0.981270 + 4A -0.600130 5A -0.534489 + + Virtual: + + 6A 0.228830 7A 0.275755 8A 1.054494 + 9A 1.089827 10A 1.136689 11A 1.223648 + 12A 1.321919 13A 1.546417 14A 1.561361 + 15A 2.049386 16A 2.054188 17A 2.289190 + 18A 3.342755 19A 3.456452 20A 3.464156 + 21A 3.817384 22A 3.835861 23A 4.828676 + 24A 5.442007 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46576626101383 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1860180838095840 + One-Electron Energy = -130.9637848127839561 + Two-Electron Energy = 41.3120004679605444 + Total Energy = -75.4657662610138260 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000201 0.0000832 0.0000632 + Dipole Y : 0.0695957 0.5160160 0.5856116 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5856116 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:18 2023 +Module time: + user time = 4.94 seconds = 0.08 minutes + system time = 0.33 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6150.00 seconds = 102.50 minutes + system time = 478.82 seconds = 7.98 minutes + total time = 2040 seconds = 34.00 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:18 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.18601808380958 + SCF energy = -75.46576626101383 + One-electron energy = -130.96378481275121 + Two-electron energy = 41.31200046792777 + Reference energy = -75.46576626101387 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:18 2023 +Module time: + user time = 1.37 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6152.47 seconds = 102.54 minutes + system time = 479.14 seconds = 7.99 minutes + total time = 2040 seconds = 34.00 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.186018083809584 + SCF energy (wfn) = -75.465766261013826 + Reference energy (file100) = -75.465766261013869 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808147287943992 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180814728794399 0.000e+00 0.000000 0.000000 0.000000 0.089120 + 1 -0.187635931200734 1.804e-02 0.002948 0.006539 0.006539 0.094393 + 2 -0.189691858758841 4.981e-03 0.003433 0.007396 0.007396 0.096605 + 3 -0.189827041131928 1.028e-03 0.003639 0.007853 0.007853 0.096951 + 4 -0.189822156228112 2.305e-04 0.003659 0.007870 0.007870 0.096997 + 5 -0.189823794155602 5.996e-05 0.003664 0.007878 0.007878 0.097000 + 6 -0.189823528209260 1.914e-05 0.003665 0.007877 0.007877 0.096999 + 7 -0.189823445941245 3.502e-06 0.003665 0.007877 0.007877 0.096999 + 8 -0.189823460412646 4.640e-07 0.003665 0.007877 0.007877 0.096999 + 9 -0.189823456052884 7.114e-08 0.003665 0.007877 0.007877 0.096999 + 10 -0.189823457139607 1.296e-08 0.003665 0.007877 0.007877 0.096999 + 11 -0.189823457258841 2.565e-09 0.003665 0.007877 0.007877 0.096999 + 12 -0.189823457319025 4.604e-10 0.003665 0.007877 0.007877 0.096999 + 13 -0.189823457316208 7.612e-11 0.003665 0.007877 0.007877 0.096999 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067474620 + 1 0 -0.0058162120 + 3 2 -0.0033296970 + 2 14 0.0027892288 + 3 5 0.0025441527 + 4 3 -0.0022419339 + 1 5 -0.0018309864 + 2 17 0.0018074085 + 3 0 0.0017721504 + 3 7 0.0016730903 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437623871 + 3 3 2 2 -0.0371308885 + 3 4 2 3 -0.0281512024 + 4 3 3 2 -0.0281512024 + 2 2 6 6 -0.0258620841 + 2 2 5 5 -0.0225827843 + 2 4 6 3 -0.0184685907 + 4 2 3 6 -0.0184685907 + 3 3 9 9 -0.0182514729 + 2 3 6 2 -0.0176600704 + + SCF energy (wfn) = -75.465766261013826 + Reference energy (file100) = -75.465766261013869 + + Opposite-spin MP2 correlation energy = -0.133409183429176 + Same-spin MP2 correlation energy = -0.047405545365224 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180814728794399 + * MP2 total energy = -75.646580989808271 + + Opposite-spin CCSD correlation energy = -0.144981418409090 + Same-spin CCSD correlation energy = -0.044842038907118 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189823457316208 + * CCSD total energy = -75.655589718330077 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.186018083809584 + SCF energy (wfn) = -75.465766261013826 + Reference energy (file100) = -75.465766261013869 + CCSD energy (file100) = -0.189823457316208 + Total CCSD energy (file100) = -75.655589718330077 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985709188288 + * CCSD(T) total energy = -75.657575427518367 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.50 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0182941366764096, 0.5202536763291923, + 0.0, -1.018126312909853, 0.5202536763291923, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:19 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.018294136676 0.520253676329 0.000000000000 1.007825032230 + H -1.018126312910 0.520253676329 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99488 B = 28.80741 C = 22.26284 [cm^-1] + Rotational constants: A = 2937812.55752 B = 863624.36143 C = 667423.01611 [MHz] + Nuclear repulsion = 14.111500856736948 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3047300844E-02. + Reciprocal condition number of the overlap matrix is 3.0181023987E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49598141558415 -7.54960e+01 0.00000e+00 + @RHF iter 1: -75.39275631207624 1.03225e-01 2.21812e-02 ADIIS/DIIS + @RHF iter 2: -75.46779486212493 -7.50386e-02 9.27034e-03 ADIIS/DIIS + @RHF iter 3: -75.48204281703764 -1.42480e-02 8.88890e-04 ADIIS/DIIS + @RHF iter 4: -75.48229098563642 -2.48169e-04 8.75174e-05 DIIS + @RHF iter 5: -75.48229321482538 -2.22919e-06 1.11102e-05 DIIS + @RHF iter 6: -75.48229326520737 -5.03820e-08 2.03893e-06 DIIS + @RHF iter 7: -75.48229326718746 -1.98008e-09 2.91467e-07 DIIS + @RHF iter 8: -75.48229326723393 -4.64695e-11 4.46279e-08 DIIS + @RHF iter 9: -75.48229326723511 -1.17950e-12 5.47245e-09 DIIS + @RHF iter 10: -75.48229326723512 -1.42109e-14 8.92772e-10 DIIS + @RHF iter 11: -75.48229326723512 0.00000e+00 5.89681e-11 DIIS + @RHF iter 12: -75.48229326723514 -1.42109e-14 8.22546e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490019 2A -1.560585 3A -0.979375 + 4A -0.598786 5A -0.533836 + + Virtual: + + 6A 0.228733 7A 0.275616 8A 1.056499 + 9A 1.091947 10A 1.137585 11A 1.215790 + 12A 1.319012 13A 1.546675 14A 1.558416 + 15A 2.047962 16A 2.051810 17A 2.282160 + 18A 3.335572 19A 3.449777 20A 3.461170 + 21A 3.814956 22A 3.828720 23A 4.804933 + 24A 5.409774 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.48229326723514 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1115008567369475 + One-Electron Energy = -130.8623862074463204 + Two-Electron Energy = 41.2685920834742319 + Total Energy = -75.4822932672351357 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000199 0.0000832 0.0000634 + Dipole Y : 0.0683175 0.5160160 0.5843335 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5843335 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:20 2023 +Module time: + user time = 4.91 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6166.35 seconds = 102.77 minutes + system time = 480.57 seconds = 8.01 minutes + total time = 2042 seconds = 34.03 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:20 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.11150085673695 + SCF energy = -75.48229326723514 + One-electron energy = -130.86238620741219 + Two-electron energy = 41.26859208344008 + Reference energy = -75.48229326723516 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:20 2023 +Module time: + user time = 1.34 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6168.78 seconds = 102.81 minutes + system time = 480.88 seconds = 8.01 minutes + total time = 2042 seconds = 34.03 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.111500856736948 + SCF energy (wfn) = -75.482293267235136 + Reference energy (file100) = -75.482293267235164 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810673939048311 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181067393904831 0.000e+00 0.000000 0.000000 0.000000 0.089207 + 1 -0.187884163984825 1.806e-02 0.002941 0.006530 0.006530 0.094473 + 2 -0.189949720394532 4.998e-03 0.003426 0.007385 0.007385 0.096691 + 3 -0.190085389540904 1.031e-03 0.003631 0.007842 0.007842 0.097038 + 4 -0.190080624502497 2.308e-04 0.003651 0.007859 0.007859 0.097084 + 5 -0.190082300420837 5.989e-05 0.003656 0.007867 0.007867 0.097087 + 6 -0.190082028857380 1.921e-05 0.003658 0.007867 0.007867 0.097086 + 7 -0.190081946804727 3.541e-06 0.003658 0.007866 0.007866 0.097086 + 8 -0.190081961607395 4.703e-07 0.003658 0.007866 0.007866 0.097086 + 9 -0.190081957159903 7.187e-08 0.003658 0.007866 0.007866 0.097086 + 10 -0.190081958270629 1.308e-08 0.003658 0.007866 0.007866 0.097086 + 11 -0.190081958390299 2.587e-09 0.003658 0.007866 0.007866 0.097086 + 12 -0.190081958450869 4.644e-10 0.003658 0.007866 0.007866 0.097086 + 13 -0.190081958447978 7.711e-11 0.003658 0.007866 0.007866 0.097086 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067379062 + 1 0 -0.0058238270 + 3 2 -0.0032730971 + 2 14 0.0028128589 + 3 5 0.0025510498 + 4 3 -0.0022181278 + 1 5 -0.0018659678 + 2 17 0.0018051951 + 3 0 0.0017327697 + 3 7 0.0016825984 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438557199 + 3 3 2 2 -0.0372134857 + 3 4 2 3 -0.0282209071 + 4 3 3 2 -0.0282209071 + 2 2 6 6 -0.0259049427 + 2 2 5 5 -0.0227014864 + 2 4 6 3 -0.0186269972 + 4 2 3 6 -0.0186269972 + 3 3 9 9 -0.0181573224 + 2 3 6 2 -0.0178017148 + + SCF energy (wfn) = -75.482293267235136 + Reference energy (file100) = -75.482293267235164 + + Opposite-spin MP2 correlation energy = -0.133608705679304 + Same-spin MP2 correlation energy = -0.047458688225527 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181067393904831 + * MP2 total energy = -75.663360661139990 + + Opposite-spin CCSD correlation energy = -0.145208419887179 + Same-spin CCSD correlation energy = -0.044873538560799 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190081958447978 + * CCSD total energy = -75.672375225683140 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.111500856736948 + SCF energy (wfn) = -75.482293267235136 + Reference energy (file100) = -75.482293267235164 + CCSD energy (file100) = -0.190081958447978 + Total CCSD energy (file100) = -75.672375225683140 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990548025550 + * CCSD(T) total energy = -75.674365773708686 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.47 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5167318946006422, + 0.0, -1.0146045311813028, 0.5237754580577424, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:21 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.014772354948 0.516731894601 0.000000000000 1.007825032230 + H -1.014604531181 0.523775458058 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99640 B = 29.00724 C = 22.38208 [cm^-1] + Rotational constants: A = 2937858.15633 B = 869615.23050 C = 670997.78205 [MHz] + Nuclear repulsion = 14.148653726637079 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965375225E-02. + Reciprocal condition number of the overlap matrix is 2.9963883230E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49063193980975 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38420704800291 1.06425e-01 2.22320e-02 ADIIS/DIIS + @RHF iter 2: -75.45955986236254 -7.53528e-02 9.28015e-03 ADIIS/DIIS + @RHF iter 3: -75.47382298205699 -1.42631e-02 8.89600e-04 ADIIS/DIIS + @RHF iter 4: -75.47407159810064 -2.48616e-04 8.75750e-05 DIIS + @RHF iter 5: -75.47407383261282 -2.23451e-06 1.11166e-05 DIIS + @RHF iter 6: -75.47407388326305 -5.06502e-08 2.05435e-06 DIIS + @RHF iter 7: -75.47407388528995 -2.02691e-09 2.94954e-07 DIIS + @RHF iter 8: -75.47407388533784 -4.78906e-11 4.48985e-08 DIIS + @RHF iter 9: -75.47407388533898 -1.13687e-12 5.49553e-09 DIIS + @RHF iter 10: -75.47407388533904 -5.68434e-14 8.96192e-10 DIIS + @RHF iter 11: -75.47407388533907 -2.84217e-14 5.95661e-11 DIIS + @RHF iter 12: -75.47407388533902 4.26326e-14 8.90223e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562282 3A -0.980324 + 4A -0.599456 5A -0.534162 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055498 + 9A 1.090888 10A 1.137145 11A 1.219696 + 12A 1.320469 13A 1.546546 14A 1.559883 + 15A 2.048676 16A 2.053003 17A 2.285667 + 18A 3.339137 19A 3.453099 20A 3.462697 + 21A 3.816175 22A 3.832303 23A 4.816660 + 24A 5.425878 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47407388533902 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486537266370789 + One-Electron Energy = -130.9129773972167925 + Two-Electron Energy = 41.2902497852406896 + Total Energy = -75.4740738853390241 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0006490 0.0000832 0.0007322 + Dipole Y : 0.0689532 0.5160160 0.5849691 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5849696 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:21 2023 +Module time: + user time = 4.92 seconds = 0.08 minutes + system time = 0.38 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6182.43 seconds = 103.04 minutes + system time = 482.29 seconds = 8.04 minutes + total time = 2043 seconds = 34.05 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:21 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14865372663708 + SCF energy = -75.47407388533902 + One-electron energy = -130.91297739720758 + Two-electron energy = 41.29024978523154 + Reference energy = -75.47407388533897 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:21 2023 +Module time: + user time = 1.81 seconds = 0.03 minutes + system time = 0.23 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6185.32 seconds = 103.09 minutes + system time = 482.64 seconds = 8.04 minutes + total time = 2043 seconds = 34.05 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148653726637079 + SCF energy (wfn) = -75.474073885339024 + Reference energy (file100) = -75.474073885338967 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809412997505034 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941299750503 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760309276749 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821043360641 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956468243994 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951643233926 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953300131974 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953031362634 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952949197852 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952963835366 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952959431960 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952960530577 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952960650043 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952960710428 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952960707576 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426133 + 1 0 -0.0058199637 + 3 2 -0.0033015488 + 2 14 -0.0028006895 + 3 5 0.0025473024 + 4 3 -0.0022300325 + 1 5 -0.0018482977 + 2 17 0.0018062022 + 3 0 0.0017523921 + 3 7 0.0016778934 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090238 + 3 3 2 2 -0.0371724233 + 3 4 2 3 -0.0281859538 + 4 3 3 2 -0.0281859538 + 2 2 6 6 -0.0258829378 + 2 2 5 5 -0.0226437668 + 2 4 6 3 -0.0185461086 + 4 2 3 6 -0.0185461086 + 3 3 9 9 -0.0182044506 + 2 3 6 2 -0.0177286940 + + SCF energy (wfn) = -75.474073885339024 + Reference energy (file100) = -75.474073885338967 + + Opposite-spin MP2 correlation energy = -0.133509122808052 + Same-spin MP2 correlation energy = -0.047432176942451 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941299750503 + * MP2 total energy = -75.655015185089468 + + Opposite-spin CCSD correlation energy = -0.145095110187850 + Same-spin CCSD correlation energy = -0.044857850519726 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952960707576 + * CCSD total energy = -75.664026846046539 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148653726637079 + SCF energy (wfn) = -75.474073885339024 + Reference energy (file100) = -75.474073885338967 + CCSD energy (file100) = -0.189952960707576 + Total CCSD energy (file100) = -75.664026846046539 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988127270004 + * CCSD(T) total energy = -75.666014973316550 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.55 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5237754580577424, + 0.0, -1.0146045311813028, 0.5167318946006422, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:22 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.014772354948 0.523775458058 0.000000000000 1.007825032230 + H -1.014604531181 0.516731894601 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99671 B = 29.00721 C = 22.38208 [cm^-1] + Rotational constants: A = 2937867.50089 B = 869614.41175 C = 670997.78205 [MHz] + Nuclear repulsion = 14.148662326583167 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965293157E-02. + Reciprocal condition number of the overlap matrix is 2.9963693663E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49062822012326 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38420300735058 1.06425e-01 2.22321e-02 ADIIS/DIIS + @RHF iter 2: -75.45955596838927 -7.53530e-02 9.28016e-03 ADIIS/DIIS + @RHF iter 3: -75.47381911693635 -1.42631e-02 8.89601e-04 ADIIS/DIIS + @RHF iter 4: -75.47406773363130 -2.48617e-04 8.75753e-05 DIIS + @RHF iter 5: -75.47406996816449 -2.23453e-06 1.11167e-05 DIIS + @RHF iter 6: -75.47407001881615 -5.06517e-08 2.05438e-06 DIIS + @RHF iter 7: -75.47407002084307 -2.02692e-09 2.94957e-07 DIIS + @RHF iter 8: -75.47407002089095 -4.78764e-11 4.48985e-08 DIIS + @RHF iter 9: -75.47407002089217 -1.22213e-12 5.49566e-09 DIIS + @RHF iter 10: -75.47407002089210 7.10543e-14 8.96280e-10 DIIS + @RHF iter 11: -75.47407002089211 -1.42109e-14 5.97606e-11 DIIS + @RHF iter 12: -75.47407002089220 -8.52651e-14 9.01517e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562283 3A -0.980324 + 4A -0.599456 5A -0.534162 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055497 + 9A 1.090888 10A 1.137145 11A 1.219694 + 12A 1.320471 13A 1.546546 14A 1.559883 + 15A 2.048677 16A 2.053004 17A 2.285668 + 18A 3.339133 19A 3.453098 20A 3.462701 + 21A 3.816176 22A 3.832302 23A 4.816649 + 24A 5.425904 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47407002089220 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486623265831675 + One-Electron Energy = -130.9129857429120420 + Two-Electron Energy = 41.2902533954366717 + Total Energy = -75.4740700208922135 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0006889 0.0000832 -0.0006057 + Dipole Y : 0.0689534 0.5160160 0.5849693 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5849697 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:23 2023 +Module time: + user time = 4.89 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6199.07 seconds = 103.32 minutes + system time = 484.02 seconds = 8.07 minutes + total time = 2045 seconds = 34.08 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:23 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14866232658317 + SCF energy = -75.47407002089220 + One-electron energy = -130.91298574290727 + Two-electron energy = 41.29025339543192 + Reference energy = -75.47407002089219 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:23 2023 +Module time: + user time = 1.38 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6201.53 seconds = 103.36 minutes + system time = 484.32 seconds = 8.07 minutes + total time = 2045 seconds = 34.08 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148662326583167 + SCF energy (wfn) = -75.474070020892199 + Reference energy (file100) = -75.474070020892185 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809412796395141 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941279639514 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760289026347 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821023591351 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956448673921 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951623663632 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953280561982 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953011794301 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952929628987 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952944266461 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952939863043 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952940961658 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952941081126 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952941141513 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952941138661 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426043 + 1 0 -0.0058199549 + 3 2 -0.0033015510 + 2 14 -0.0028006239 + 3 5 0.0025472791 + 4 3 -0.0022300406 + 1 5 -0.0018482465 + 2 17 0.0018061669 + 3 0 0.0017523917 + 3 7 0.0016778878 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090204 + 3 3 2 2 -0.0371722992 + 3 4 2 3 -0.0281858715 + 4 3 3 2 -0.0281858715 + 2 2 6 6 -0.0258827087 + 2 2 5 5 -0.0226439629 + 2 4 6 3 -0.0185457559 + 4 2 3 6 -0.0185457559 + 3 3 9 9 -0.0182044292 + 2 3 6 2 -0.0177281850 + + SCF energy (wfn) = -75.474070020892199 + Reference energy (file100) = -75.474070020892185 + + Opposite-spin MP2 correlation energy = -0.133509107988998 + Same-spin MP2 correlation energy = -0.047432171650516 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941279639514 + * MP2 total energy = -75.655011300531697 + + Opposite-spin CCSD correlation energy = -0.145095095224002 + Same-spin CCSD correlation energy = -0.044857845914660 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952941138661 + * CCSD total energy = -75.664022962030842 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148662326583167 + SCF energy (wfn) = -75.474070020892199 + Reference energy (file100) = -75.474070020892185 + CCSD energy (file100) = -0.189952941138661 + Total CCSD energy (file100) = -75.664022962030842 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988127447005 + * CCSD(T) total energy = -75.666011089477848 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.45 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5202536763291923, + -0.00352178172855016, -1.0146045311813028, 0.5202536763291923, 0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:24 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.014772354948 0.520253676329 -0.003521781729 1.007825032230 + H -1.014604531181 0.520253676329 0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99488 B = 29.00738 C = 22.38208 [cm^-1] + Rotational constants: A = 2937812.55783 B = 869619.22582 C = 670997.78205 [MHz] + Nuclear repulsion = 14.148611761424117 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965775711E-02. + Reciprocal condition number of the overlap matrix is 2.9964808305E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49065009071609 -7.54907e+01 0.00000e+00 + @RHF iter 1: -75.38422676513132 1.06423e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45957886373849 -7.53521e-02 9.28010e-03 ADIIS/DIIS + @RHF iter 3: -75.47384184264050 -1.42630e-02 8.89595e-04 ADIIS/DIIS + @RHF iter 4: -75.47409045550577 -2.48613e-04 8.75737e-05 DIIS + @RHF iter 5: -75.47409268991552 -2.23441e-06 1.11160e-05 DIIS + @RHF iter 6: -75.47409274055914 -5.06436e-08 2.05422e-06 DIIS + @RHF iter 7: -75.47409274258557 -2.02643e-09 2.94938e-07 DIIS + @RHF iter 8: -75.47409274263345 -4.78764e-11 4.48984e-08 DIIS + @RHF iter 9: -75.47409274263480 -1.35003e-12 5.49489e-09 DIIS + @RHF iter 10: -75.47409274263477 2.84217e-14 8.95765e-10 DIIS + @RHF iter 11: -75.47409274263475 1.42109e-14 5.86127e-11 DIIS + @RHF iter 12: -75.47409274263475 0.00000e+00 8.28905e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490014 2A -1.562281 3A -0.980324 + 4A -0.599456 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055502 + 9A 1.090890 10A 1.137144 11A 1.219706 + 12A 1.320459 13A 1.546543 14A 1.559882 + 15A 2.048673 16A 2.052998 17A 2.285667 + 18A 3.339159 19A 3.453103 20A 3.462680 + 21A 3.816170 22A 3.832306 23A 4.816717 + 24A 5.425751 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47409274263475 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486117614241174 + One-Electron Energy = -130.9129366725383647 + Two-Electron Energy = 41.2902321684794913 + Total Energy = -75.4740927426347525 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000633 + Dipole Y : 0.0689533 0.5160160 0.5849693 + Dipole Z : 0.0000001 0.0000000 0.0000001 + Magnitude : 0.5849693 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:24 2023 +Module time: + user time = 4.82 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6214.92 seconds = 103.58 minutes + system time = 485.66 seconds = 8.09 minutes + total time = 2046 seconds = 34.10 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:24 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14861176142412 + SCF energy = -75.47409274263475 + One-electron energy = -130.91293667250480 + Two-electron energy = 41.29023216844593 + Reference energy = -75.47409274263475 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:24 2023 +Module time: + user time = 1.39 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6217.40 seconds = 103.62 minutes + system time = 485.95 seconds = 8.10 minutes + total time = 2046 seconds = 34.10 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148611761424117 + SCF energy (wfn) = -75.474092742634753 + Reference energy (file100) = -75.474092742634753 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809413978872113 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941397887211 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760408093730 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821139829927 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956563741161 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951738732173 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953395628747 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953126851314 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953044689126 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953059326837 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953054923491 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953056022119 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953056141571 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953056201948 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953056199096 7.661e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426573 + 1 0 -0.0058200069 + 3 2 -0.0033015385 + 2 14 -0.0028010096 + 3 5 0.0025474158 + 4 3 -0.0022299930 + 1 5 -0.0018485474 + 2 17 -0.0018063744 + 3 0 0.0017523943 + 3 7 0.0016779209 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090406 + 3 3 2 2 -0.0371730289 + 3 4 2 3 -0.0281863552 + 4 3 3 2 -0.0281863552 + 2 2 6 6 -0.0258840556 + 2 2 5 5 -0.0226428095 + 2 4 6 3 -0.0185478299 + 4 2 3 6 -0.0185478299 + 3 3 9 9 -0.0182045547 + 2 3 6 2 -0.0177311788 + + SCF energy (wfn) = -75.474092742634753 + Reference energy (file100) = -75.474092742634753 + + Opposite-spin MP2 correlation energy = -0.133509195121397 + Same-spin MP2 correlation energy = -0.047432202765814 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941397887211 + * MP2 total energy = -75.655034140521963 + + Opposite-spin CCSD correlation energy = -0.145095183207775 + Same-spin CCSD correlation energy = -0.044857872991321 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953056199096 + * CCSD total energy = -75.664045798833854 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148611761424117 + SCF energy (wfn) = -75.474092742634753 + Reference energy (file100) = -75.474092742634753 + CCSD energy (file100) = -0.189953056199096 + Total CCSD energy (file100) = -75.664045798833854 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988126406301 + * CCSD(T) total energy = -75.666033925240143 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.58 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5202536763291923, + 0.00352178172855016, -1.0146045311813028, 0.5202536763291923, -0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:25 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.014772354948 0.520253676329 0.003521781729 1.007825032230 + H -1.014604531181 0.520253676329 -0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99488 B = 29.00738 C = 22.38208 [cm^-1] + Rotational constants: A = 2937812.55783 B = 869619.22582 C = 670997.78205 [MHz] + Nuclear repulsion = 14.148611761424117 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965775711E-02. + Reciprocal condition number of the overlap matrix is 2.9964808305E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49065009071604 -7.54907e+01 0.00000e+00 + @RHF iter 1: -75.38422676513130 1.06423e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45957886373840 -7.53521e-02 9.28010e-03 ADIIS/DIIS + @RHF iter 3: -75.47384184264045 -1.42630e-02 8.89595e-04 ADIIS/DIIS + @RHF iter 4: -75.47409045550576 -2.48613e-04 8.75737e-05 DIIS + @RHF iter 5: -75.47409268991554 -2.23441e-06 1.11160e-05 DIIS + @RHF iter 6: -75.47409274055910 -5.06436e-08 2.05422e-06 DIIS + @RHF iter 7: -75.47409274258553 -2.02643e-09 2.94938e-07 DIIS + @RHF iter 8: -75.47409274263345 -4.79190e-11 4.48984e-08 DIIS + @RHF iter 9: -75.47409274263474 -1.29319e-12 5.49489e-09 DIIS + @RHF iter 10: -75.47409274263472 1.42109e-14 8.95765e-10 DIIS + @RHF iter 11: -75.47409274263474 -1.42109e-14 5.86126e-11 DIIS + @RHF iter 12: -75.47409274263477 -2.84217e-14 8.28938e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490014 2A -1.562281 3A -0.980324 + 4A -0.599456 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055502 + 9A 1.090890 10A 1.137144 11A 1.219706 + 12A 1.320459 13A 1.546543 14A 1.559882 + 15A 2.048673 16A 2.052998 17A 2.285667 + 18A 3.339159 19A 3.453103 20A 3.462680 + 21A 3.816170 22A 3.832306 23A 4.816717 + 24A 5.425751 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47409274263477 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486117614241174 + One-Electron Energy = -130.9129366725383647 + Two-Electron Energy = 41.2902321684794771 + Total Energy = -75.4740927426347668 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000633 + Dipole Y : 0.0689533 0.5160160 0.5849693 + Dipole Z : -0.0000001 -0.0000000 -0.0000001 + Magnitude : 0.5849693 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:26 2023 +Module time: + user time = 4.95 seconds = 0.08 minutes + system time = 0.40 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6232.37 seconds = 103.87 minutes + system time = 487.53 seconds = 8.13 minutes + total time = 2048 seconds = 34.13 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:26 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14861176142412 + SCF energy = -75.47409274263477 + One-electron energy = -130.91293667250466 + Two-electron energy = 41.29023216844582 + Reference energy = -75.47409274263472 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:26 2023 +Module time: + user time = 1.44 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6234.91 seconds = 103.92 minutes + system time = 487.85 seconds = 8.13 minutes + total time = 2048 seconds = 34.13 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148611761424117 + SCF energy (wfn) = -75.474092742634767 + Reference energy (file100) = -75.474092742634724 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809413978872109 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941397887211 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760408093730 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821139829926 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956563741161 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951738732173 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953395628747 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953126851314 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953044689125 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953059326837 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953054923491 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953056022119 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953056141570 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953056201948 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953056199096 7.661e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067426573 + 1 0 -0.0058200069 + 3 2 -0.0033015385 + 2 14 0.0028010096 + 3 5 0.0025474158 + 4 3 -0.0022299930 + 1 5 -0.0018485474 + 2 17 0.0018063744 + 3 0 0.0017523943 + 3 7 0.0016779209 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090406 + 3 3 2 2 -0.0371730289 + 3 4 2 3 -0.0281863552 + 4 3 3 2 -0.0281863552 + 2 2 6 6 -0.0258840556 + 2 2 5 5 -0.0226428095 + 2 4 6 3 -0.0185478299 + 4 2 3 6 -0.0185478299 + 3 3 9 9 -0.0182045547 + 2 3 6 2 -0.0177311788 + + SCF energy (wfn) = -75.474092742634767 + Reference energy (file100) = -75.474092742634724 + + Opposite-spin MP2 correlation energy = -0.133509195121397 + Same-spin MP2 correlation energy = -0.047432202765814 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941397887211 + * MP2 total energy = -75.655034140521934 + + Opposite-spin CCSD correlation energy = -0.145095183207775 + Same-spin CCSD correlation energy = -0.044857872991321 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953056199096 + * CCSD total energy = -75.664045798833826 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148611761424117 + SCF energy (wfn) = -75.474092742634767 + Reference energy (file100) = -75.474092742634724 + CCSD energy (file100) = -0.189953056199096 + Total CCSD energy (file100) = -75.664045798833826 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988126406301 + * CCSD(T) total energy = -75.666033925240114 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.51 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [0.0004076630529166099, -0.0651431850868237, 0.0, 1.0114534888233027, 0.5169348102046356, 0.0, + -1.0179233973058595, 0.5169348102046356, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:27 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000407663053 -0.065143185087 0.000000000000 15.994914619570 + H 1.011453488823 0.516934810205 0.000000000000 1.007825032230 + H -1.017923397306 0.516934810205 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 99.25883 B = 29.00726 C = 22.44729 [cm^-1] + Rotational constants: A = 2975704.89803 B = 869615.64876 C = 672952.88233 [MHz] + Nuclear repulsion = 14.170520173897998 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2872019000E-02. + Reciprocal condition number of the overlap matrix is 2.9744384849E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48693671053667 -7.54869e+01 0.00000e+00 + @RHF iter 1: -75.37889066582468 1.08046e-01 2.22613e-02 ADIIS/DIIS + @RHF iter 2: -75.45441916368358 -7.55285e-02 9.28671e-03 ADIIS/DIIS + @RHF iter 3: -75.46869469508779 -1.42755e-02 8.89635e-04 ADIIS/DIIS + @RHF iter 4: -75.46894364752846 -2.48952e-04 8.78548e-05 DIIS + @RHF iter 5: -75.46894589987386 -2.25235e-06 1.11069e-05 DIIS + @RHF iter 6: -75.46894595046855 -5.05947e-08 2.05273e-06 DIIS + @RHF iter 7: -75.46894595249432 -2.02577e-09 2.95785e-07 DIIS + @RHF iter 8: -75.46894595254261 -4.82885e-11 4.51226e-08 DIIS + @RHF iter 9: -75.46894595254386 -1.25056e-12 5.51372e-09 DIIS + @RHF iter 10: -75.46894595254386 0.00000e+00 8.98277e-10 DIIS + @RHF iter 11: -75.46894595254381 5.68434e-14 6.18563e-11 DIIS + @RHF iter 12: -75.46894595254385 -4.26326e-14 1.01617e-11 DIIS + @RHF iter 13: -75.46894595254379 5.68434e-14 2.48578e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.489940 2A -1.562653 3A -0.982170 + 4A -0.599037 5A -0.534310 + + Virtual: + + 6A 0.228947 7A 0.275615 8A 1.055259 + 9A 1.090358 10A 1.138949 11A 1.218789 + 12A 1.321302 13A 1.547503 14A 1.559366 + 15A 2.052196 16A 2.057054 17A 2.285187 + 18A 3.338612 19A 3.450449 20A 3.467634 + 21A 3.819243 22A 3.831197 23A 4.820610 + 24A 5.442912 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46894595254379 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1705201738979980 + One-Electron Energy = -130.9427118306128079 + Two-Electron Energy = 41.3032457041710046 + Total Energy = -75.4689459525438053 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0007686 -0.0032086 -0.0024400 + Dipole Y : 0.0700634 0.5127241 0.5827875 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5827926 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:27 2023 +Module time: + user time = 4.90 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6248.74 seconds = 104.15 minutes + system time = 489.24 seconds = 8.15 minutes + total time = 2049 seconds = 34.15 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:27 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.17052017389800 + SCF energy = -75.46894595254379 + One-electron energy = -130.94271183058294 + Two-electron energy = 41.30324570414103 + Reference energy = -75.46894595254390 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:27 2023 +Module time: + user time = 1.41 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6251.25 seconds = 104.19 minutes + system time = 489.56 seconds = 8.16 minutes + total time = 2049 seconds = 34.15 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.170520173897998 + SCF energy (wfn) = -75.468945952543791 + Reference energy (file100) = -75.468945952543905 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808710175363008 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180871017536301 0.000e+00 0.000000 0.000000 0.000000 0.089142 + 1 -0.187691031242301 1.804e-02 0.002945 0.006532 0.006532 0.094414 + 2 -0.189748606476126 4.985e-03 0.003431 0.007388 0.007388 0.096628 + 3 -0.189883856533219 1.029e-03 0.003636 0.007845 0.007845 0.096974 + 4 -0.189879004466539 2.304e-04 0.003656 0.007862 0.007862 0.097021 + 5 -0.189880647280406 5.990e-05 0.003662 0.007870 0.007870 0.097023 + 6 -0.189880380854250 1.917e-05 0.003663 0.007869 0.007869 0.097022 + 7 -0.189880298689259 3.513e-06 0.003663 0.007869 0.007869 0.097022 + 8 -0.189880313260216 4.659e-07 0.003663 0.007869 0.007869 0.097022 + 9 -0.189880308899012 7.141e-08 0.003663 0.007869 0.007869 0.097022 + 10 -0.189880309990675 1.302e-08 0.003663 0.007869 0.007869 0.097022 + 11 -0.189880310110154 2.575e-09 0.003663 0.007869 0.007869 0.097022 + 12 -0.189880310170450 4.618e-10 0.003663 0.007869 0.007869 0.097022 + 13 -0.189880310167616 7.643e-11 0.003663 0.007869 0.007869 0.097022 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067386389 + 1 0 -0.0058236067 + 3 2 -0.0033069032 + 2 14 -0.0027814485 + 3 5 0.0025520336 + 4 3 -0.0022384528 + 1 5 -0.0018546956 + 2 17 0.0018074417 + 3 0 0.0017578487 + 3 7 0.0016688639 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437993946 + 3 3 2 2 -0.0372219255 + 3 4 2 3 -0.0282050017 + 4 3 3 2 -0.0282050017 + 2 2 6 6 -0.0258483338 + 2 2 5 5 -0.0226523977 + 2 4 6 3 -0.0184631959 + 4 2 3 6 -0.0184631959 + 3 3 9 9 -0.0181852072 + 2 3 6 2 -0.0176655781 + + SCF energy (wfn) = -75.468945952543791 + Reference energy (file100) = -75.468945952543905 + + Opposite-spin MP2 correlation energy = -0.133451328520495 + Same-spin MP2 correlation energy = -0.047419689015805 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180871017536301 + * MP2 total energy = -75.649816970080209 + + Opposite-spin CCSD correlation energy = -0.145028873420595 + Same-spin CCSD correlation energy = -0.044851436747021 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189880310167616 + * CCSD total energy = -75.658826262711514 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.170520173897998 + SCF energy (wfn) = -75.468945952543791 + Reference energy (file100) = -75.468945952543905 + CCSD energy (file100) = -0.189880310167616 + Total CCSD energy (file100) = -75.658826262711514 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985782510469 + * CCSD(T) total energy = -75.660812045221988 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.49 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-0.00042881189890486013, -0.06597966003864515, 0.0, 1.018091221072416, 0.523572542453749, + 0.0, -1.011285665056746, 0.523572542453749, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:28 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000428811899 -0.065979660039 0.000000000000 15.994914619570 + H 1.018091221072 0.523572542454 0.000000000000 1.007825032230 + H -1.011285665057 0.523572542454 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 96.75821 B = 29.00720 C = 22.31683 [cm^-1] + Rotational constants: A = 2900738.11932 B = 869613.98405 C = 669041.60765 [MHz] + Nuclear repulsion = 14.126971505981128 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3056980332E-02. + Reciprocal condition number of the overlap matrix is 3.0179348592E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49421097927515 -7.54942e+01 0.00000e+00 + @RHF iter 1: -75.38940260936603 1.04808e-01 2.22032e-02 ADIIS/DIIS + @RHF iter 2: -75.46458365963905 -7.51811e-02 9.27386e-03 ADIIS/DIIS + @RHF iter 3: -75.47883523860030 -1.42516e-02 8.89588e-04 ADIIS/DIIS + @RHF iter 4: -75.47908353497940 -2.48296e-04 8.73038e-05 DIIS + @RHF iter 5: -75.47908575225343 -2.21727e-06 1.11287e-05 DIIS + @RHF iter 6: -75.47908580298882 -5.07354e-08 2.05636e-06 DIIS + @RHF iter 7: -75.47908580501810 -2.02928e-09 2.94216e-07 DIIS + @RHF iter 8: -75.47908580506557 -4.74643e-11 4.46745e-08 DIIS + @RHF iter 9: -75.47908580506679 -1.22213e-12 5.48007e-09 DIIS + @RHF iter 10: -75.47908580506680 -1.42109e-14 8.96270e-10 DIIS + @RHF iter 11: -75.47908580506677 2.84217e-14 6.23545e-11 DIIS + @RHF iter 12: -75.47908580506686 -8.52651e-14 1.01632e-11 DIIS + @RHF iter 13: -75.47908580506680 5.68434e-14 2.51122e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490099 2A -1.561918 3A -0.978470 + 4A -0.599878 5A -0.534014 + + Virtual: + + 6A 0.228615 7A 0.275757 8A 1.055715 + 9A 1.091411 10A 1.135321 11A 1.220564 + 12A 1.319705 13A 1.545579 14A 1.560409 + 15A 2.045181 16A 2.048967 17A 2.286163 + 18A 3.339513 19A 3.455728 20A 3.457839 + 21A 3.813118 22A 3.833380 23A 4.812447 + 24A 5.409571 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47908580506680 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1269715059811283 + One-Electron Energy = -130.8833589173331404 + Two-Electron Energy = 41.2773016062851923 + Total Energy = -75.4790858050668163 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0008108 0.0033751 0.0025643 + Dipole Y : 0.0678395 0.5193078 0.5871473 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5871529 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:29 2023 +Module time: + user time = 4.89 seconds = 0.08 minutes + system time = 0.39 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6264.96 seconds = 104.42 minutes + system time = 491.01 seconds = 8.18 minutes + total time = 2051 seconds = 34.18 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:29 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.12697150598113 + SCF energy = -75.47908580506680 + One-electron energy = -130.88335891730182 + Two-electron energy = 41.27730160625389 + Reference energy = -75.47908580506679 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:29 2023 +Module time: + user time = 1.60 seconds = 0.03 minutes + system time = 0.22 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6267.75 seconds = 104.46 minutes + system time = 491.37 seconds = 8.19 minutes + total time = 2051 seconds = 34.18 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.126971505981128 + SCF energy (wfn) = -75.479085805066802 + Reference energy (file100) = -75.479085805066788 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810116612863406 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181011661286341 0.000e+00 0.000000 0.000000 0.000000 0.089185 + 1 -0.187829612783842 1.806e-02 0.002944 0.006538 0.006538 0.094452 + 2 -0.189893544032184 4.994e-03 0.003428 0.007393 0.007393 0.096668 + 3 -0.190029152977601 1.030e-03 0.003634 0.007851 0.007851 0.097015 + 4 -0.190024355524702 2.309e-04 0.003654 0.007868 0.007868 0.097061 + 5 -0.190026026693436 5.995e-05 0.003659 0.007876 0.007876 0.097064 + 6 -0.190025755651799 1.918e-05 0.003660 0.007875 0.007875 0.097063 + 7 -0.190025673473578 3.530e-06 0.003660 0.007875 0.007875 0.097063 + 8 -0.190025688175835 4.684e-07 0.003660 0.007875 0.007875 0.097063 + 9 -0.190025683729292 7.161e-08 0.003660 0.007875 0.007875 0.097063 + 10 -0.190025684834948 1.302e-08 0.003660 0.007875 0.007875 0.097063 + 11 -0.190025684954475 2.577e-09 0.003660 0.007875 0.007875 0.097063 + 12 -0.190025685014990 4.633e-10 0.003660 0.007875 0.007875 0.097063 + 13 -0.190025685012123 7.688e-11 0.003660 0.007875 0.007875 0.097063 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067463608 + 1 0 -0.0058160071 + 3 2 -0.0032962888 + 2 14 -0.0028182568 + 3 5 0.0025416826 + 4 3 -0.0022218449 + 1 5 -0.0018405455 + 2 17 0.0018039210 + 3 0 0.0017466207 + 3 7 0.0016868315 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438185617 + 3 3 2 2 -0.0371190504 + 3 4 2 3 -0.0281644381 + 4 3 3 2 -0.0281644381 + 2 2 6 6 -0.0259095703 + 2 2 5 5 -0.0226396912 + 2 4 6 3 -0.0186183158 + 4 2 3 6 -0.0186183158 + 3 3 9 9 -0.0182226894 + 2 3 6 2 -0.0177769155 + + SCF energy (wfn) = -75.479085805066802 + Reference energy (file100) = -75.479085805066788 + + Opposite-spin MP2 correlation energy = -0.133566983192222 + Same-spin MP2 correlation energy = -0.047444678094118 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181011661286341 + * MP2 total energy = -75.660097466353122 + + Opposite-spin CCSD correlation energy = -0.145161449532707 + Same-spin CCSD correlation energy = -0.044864235479416 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190025685012123 + * CCSD total energy = -75.669111490078905 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.126971505981128 + SCF energy (wfn) = -75.479085805066802 + Reference energy (file100) = -75.479085805066788 + CCSD energy (file100) = -0.190025685012123 + Total CCSD energy (file100) = -75.669111490078905 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990509744742 + * CCSD(T) total energy = -75.671101999823648 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.57 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.00041823747591073504, 1.0114534888233027, + 0.5202536763291923, -0.0033188661245566312, -1.0179233973058595, 0.5202536763291923, + -0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:30 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000407663053 -0.065561422563 0.000418237476 15.994914619570 + H 1.011453488823 0.520253676329 -0.003318866125 1.007825032230 + H -1.017923397306 0.520253676329 -0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99248 B = 29.00725 C = 22.38188 [cm^-1] + Rotational constants: A = 2937740.73383 B = 869615.57332 C = 670991.86061 [MHz] + Nuclear repulsion = 14.148689394500977 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2964793632E-02. + Reciprocal condition number of the overlap matrix is 2.9962515743E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49059918258038 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38417482661268 1.06424e-01 2.22322e-02 ADIIS/DIIS + @RHF iter 2: -75.45952892215854 -7.53541e-02 9.28024e-03 ADIIS/DIIS + @RHF iter 3: -75.47379235058925 -1.42634e-02 8.89613e-04 ADIIS/DIIS + @RHF iter 4: -75.47404097342675 -2.48623e-04 8.75766e-05 DIIS + @RHF iter 5: -75.47404320809912 -2.23467e-06 1.11181e-05 DIIS + @RHF iter 6: -75.47404325876687 -5.06678e-08 2.05474e-06 DIIS + @RHF iter 7: -75.47404326079467 -2.02780e-09 2.94996e-07 DIIS + @RHF iter 8: -75.47404326084263 -4.79616e-11 4.48977e-08 DIIS + @RHF iter 9: -75.47404326084369 -1.05160e-12 5.49708e-09 DIIS + @RHF iter 10: -75.47404326084383 -1.42109e-13 8.97271e-10 DIIS + @RHF iter 11: -75.47404326084379 4.26326e-14 6.19295e-11 DIIS + @RHF iter 12: -75.47404326084384 -5.68434e-14 1.00907e-11 DIIS + @RHF iter 13: -75.47404326084380 4.26326e-14 2.47717e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490018 2A -1.562287 3A -0.980315 + 4A -0.599459 5A -0.534162 + + Virtual: + + 6A 0.228781 7A 0.275686 8A 1.055488 + 9A 1.090885 10A 1.137135 11A 1.219683 + 12A 1.320493 13A 1.546546 14A 1.559889 + 15A 2.048664 16A 2.052993 17A 2.285679 + 18A 3.339091 19A 3.453111 20A 3.462714 + 21A 3.816170 22A 3.832309 23A 4.816512 + 24A 5.426124 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47404326084380 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486893945009768 + One-Electron Energy = -130.9129841156564282 + Two-Electron Energy = 41.2902514603116515 + Total Energy = -75.4740432608437999 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0007697 -0.0032086 -0.0024389 + Dipole Y : 0.0689521 0.5160160 0.5849681 + Dipole Z : -0.0004399 -0.0032918 -0.0037317 + Magnitude : 0.5849851 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:30 2023 +Module time: + user time = 5.23 seconds = 0.09 minutes + system time = 0.38 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6282.45 seconds = 104.71 minutes + system time = 492.85 seconds = 8.21 minutes + total time = 2052 seconds = 34.20 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39333 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:30 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14868939450098 + SCF energy = -75.47404326084380 + One-electron energy = -130.91298411562633 + Two-electron energy = 41.29025146028152 + Reference energy = -75.47404326084383 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:31 2023 +Module time: + user time = 1.45 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6285.03 seconds = 104.75 minutes + system time = 493.16 seconds = 8.22 minutes + total time = 2053 seconds = 34.22 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148689394500977 + SCF energy (wfn) = -75.474043260843800 + Reference energy (file100) = -75.474043260843828 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809412689409146 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941268940915 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760274178585 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821025616489 4.990e-03 0.003430 0.007391 0.007391 0.096648 + 3 -0.189956453657327 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951628710294 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953285667256 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953016908955 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952934737371 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952949374506 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952944970760 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952946069371 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952946188872 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952946249277 4.625e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952946246427 7.665e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067425340 + 1 0 -0.0058198241 + 3 2 -0.0033015913 + 2 14 -0.0027999731 + 3 5 0.0025469769 + 4 3 -0.0022301015 + 1 5 -0.0018475906 + 2 17 0.0018057572 + 3 0 0.0017523860 + 3 7 0.0016778712 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438089600 + 3 3 2 2 -0.0371704976 + 3 4 2 3 -0.0281847500 + 4 3 3 2 -0.0281847500 + 2 2 6 6 -0.0258802594 + 2 2 5 5 -0.0226460485 + 2 4 6 3 -0.0185420931 + 4 2 3 6 -0.0185420931 + 3 3 9 9 -0.0182043848 + 2 3 6 2 -0.0177226233 + + SCF energy (wfn) = -75.474043260843800 + Reference energy (file100) = -75.474043260843828 + + Opposite-spin MP2 correlation energy = -0.133509125891036 + Same-spin MP2 correlation energy = -0.047432143049879 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941268940915 + * MP2 total energy = -75.654984529784741 + + Opposite-spin CCSD correlation energy = -0.145095140236990 + Same-spin CCSD correlation energy = -0.044857806009437 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952946246427 + * CCSD total energy = -75.663996207090250 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148689394500977 + SCF energy (wfn) = -75.474043260843800 + Reference energy (file100) = -75.474043260843828 + CCSD energy (file100) = -0.189952946246427 + Total CCSD energy (file100) = -75.663996207090250 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988139955513 + * CCSD(T) total energy = -75.665984347045764 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.54 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-0.00042881189890486013, -0.06556142256273442, -0.00041823747591073504, 1.018091221072416, + 0.5202536763291923, 0.0033188661245566312, -1.011285665056746, 0.5202536763291923, + 0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:31 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000428811899 -0.065561422563 -0.000418237476 15.994914619570 + H 1.018091221072 0.520253676329 0.003318866125 1.007825032230 + H -1.011285665057 0.520253676329 0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99265 B = 29.00720 C = 22.38186 [cm^-1] + Rotational constants: A = 2937745.81772 B = 869614.06842 C = 670991.22986 [MHz] + Nuclear repulsion = 14.148698175875936 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2964672667E-02. + Reciprocal condition number of the overlap matrix is 2.9962237574E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49059351989330 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38416909620487 1.06424e-01 2.22322e-02 ADIIS/DIIS + @RHF iter 2: -75.45952340527241 -7.53543e-02 9.28026e-03 ADIIS/DIIS + @RHF iter 3: -75.47378688286351 -1.42635e-02 8.89614e-04 ADIIS/DIIS + @RHF iter 4: -75.47403550679225 -2.48624e-04 8.75770e-05 DIIS + @RHF iter 5: -75.47403774149744 -2.23471e-06 1.11183e-05 DIIS + @RHF iter 6: -75.47403779216774 -5.06703e-08 2.05480e-06 DIIS + @RHF iter 7: -75.47403779419582 -2.02809e-09 2.95002e-07 DIIS + @RHF iter 8: -75.47403779424366 -4.78337e-11 4.48977e-08 DIIS + @RHF iter 9: -75.47403779424485 -1.19371e-12 5.49731e-09 DIIS + @RHF iter 10: -75.47403779424488 -2.84217e-14 8.97430e-10 DIIS + @RHF iter 11: -75.47403779424482 5.68434e-14 6.22744e-11 DIIS + @RHF iter 12: -75.47403779424484 -1.42109e-14 1.02354e-11 DIIS + @RHF iter 13: -75.47403779424491 -7.10543e-14 2.52150e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490018 2A -1.562287 3A -0.980314 + 4A -0.599459 5A -0.534162 + + Virtual: + + 6A 0.228781 7A 0.275686 8A 1.055486 + 9A 1.090885 10A 1.137135 11A 1.219679 + 12A 1.320497 13A 1.546547 14A 1.559889 + 15A 2.048664 16A 2.052993 17A 2.285679 + 18A 3.339083 19A 3.453111 20A 3.462719 + 21A 3.816171 22A 3.832308 23A 4.816489 + 24A 5.426166 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47403779424491 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486981758759356 + One-Electron Energy = -130.9129898810184329 + Two-Electron Energy = 41.2902539108975901 + Total Energy = -75.4740377942449072 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0008096 0.0033751 0.0025655 + Dipole Y : 0.0689524 0.5160160 0.5849684 + Dipole Z : 0.0004399 0.0032918 0.0037317 + Magnitude : 0.5849859 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:32 2023 +Module time: + user time = 4.86 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6298.96 seconds = 104.98 minutes + system time = 494.59 seconds = 8.24 minutes + total time = 2054 seconds = 34.23 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39333 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:32 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14869817587594 + SCF energy = -75.47403779424491 + One-electron energy = -130.91298988098688 + Two-electron energy = 41.29025391086615 + Reference energy = -75.47403779424481 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:32 2023 +Module time: + user time = 1.38 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6301.45 seconds = 105.02 minutes + system time = 494.88 seconds = 8.25 minutes + total time = 2054 seconds = 34.23 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148698175875936 + SCF energy (wfn) = -75.474037794244907 + Reference energy (file100) = -75.474037794244808 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809412546642293 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941254664229 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760259313207 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821012660275 4.990e-03 0.003430 0.007391 0.007391 0.096648 + 3 -0.189956441125090 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951616186458 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953273148548 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953004392550 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952922219987 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952936857069 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952932453287 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952933551896 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952933671402 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952933731810 4.626e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952933728960 7.665e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067425187 + 1 0 -0.0058198066 + 3 2 -0.0033015935 + 2 14 -0.0027998587 + 3 5 0.0025469325 + 4 3 -0.0022301137 + 1 5 -0.0018474943 + 2 17 0.0018056919 + 3 0 0.0017523833 + 3 7 0.0016778637 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438089568 + 3 3 2 2 -0.0371702530 + 3 4 2 3 -0.0281845923 + 4 3 3 2 -0.0281845923 + 2 2 6 6 -0.0258798489 + 2 2 5 5 -0.0226464063 + 2 4 6 3 -0.0185414707 + 4 2 3 6 -0.0185414707 + 3 3 9 9 -0.0182043516 + 2 3 6 2 -0.0177217067 + + SCF energy (wfn) = -75.474037794244907 + Reference energy (file100) = -75.474037794244808 + + Opposite-spin MP2 correlation energy = -0.133509117309448 + Same-spin MP2 correlation energy = -0.047432137354782 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941254664229 + * MP2 total energy = -75.654979048909041 + + Opposite-spin CCSD correlation energy = -0.145095134118238 + Same-spin CCSD correlation energy = -0.044857799610722 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952933728960 + * CCSD total energy = -75.663990727973768 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148698175875936 + SCF energy (wfn) = -75.474037794244907 + Reference energy (file100) = -75.474037794244808 + CCSD energy (file100) = -0.189952933728960 + Total CCSD energy (file100) = -75.663990727973768 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988141043122 + * CCSD(T) total energy = -75.665978869016897 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.47 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.00041823747591073504, 1.0147723549478593, + 0.5169348102046356, -0.0033188661245566312, -1.0146045311813028, 0.5169348102046356, + -0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:33 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065143185087 0.000418237476 15.994914619570 + H 1.014772354948 0.516934810205 -0.003318866125 1.007825032230 + H -1.014604531181 0.516934810205 -0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 99.25314 B = 29.00772 C = 22.44728 [cm^-1] + Rotational constants: A = 2975534.16007 B = 869629.70171 C = 672952.56511 [MHz] + Nuclear repulsion = 14.170367065210581 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2873447371E-02. + Reciprocal condition number of the overlap matrix is 2.9747684406E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48700219039530 -7.54870e+01 0.00000e+00 + @RHF iter 1: -75.37896196930201 1.08040e-01 2.22610e-02 ADIIS/DIIS + @RHF iter 2: -75.45448789307112 -7.55259e-02 9.28655e-03 ADIIS/DIIS + @RHF iter 3: -75.46876292216542 -1.42750e-02 8.89618e-04 ADIIS/DIIS + @RHF iter 4: -75.46901186332030 -2.48941e-04 8.78503e-05 DIIS + @RHF iter 5: -75.46901411530033 -2.25198e-06 1.11049e-05 DIIS + @RHF iter 6: -75.46901416587193 -5.05716e-08 2.05224e-06 DIIS + @RHF iter 7: -75.46901416789640 -2.02448e-09 2.95728e-07 DIIS + @RHF iter 8: -75.46901416794466 -4.82601e-11 4.51222e-08 DIIS + @RHF iter 9: -75.46901416794593 -1.26477e-12 5.51147e-09 DIIS + @RHF iter 10: -75.46901416794593 0.00000e+00 8.96764e-10 DIIS + @RHF iter 11: -75.46901416794586 7.10543e-14 5.85632e-11 DIIS + @RHF iter 12: -75.46901416794590 -4.26326e-14 8.35939e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.489937 2A -1.562648 3A -0.982169 + 4A -0.599037 5A -0.534310 + + Virtual: + + 6A 0.228948 7A 0.275615 8A 1.055272 + 9A 1.090364 10A 1.138946 11A 1.218825 + 12A 1.321266 13A 1.547493 14A 1.559365 + 15A 2.052183 16A 2.057035 17A 2.285184 + 18A 3.338685 19A 3.450463 20A 3.467575 + 21A 3.819226 22A 3.831207 23A 4.820809 + 24A 5.442460 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46901416794590 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1703670652105806 + One-Electron Energy = -130.9425621942524458 + Two-Electron Energy = 41.3031809610959613 + Total Energy = -75.4690141679459003 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000199 0.0000832 0.0000633 + Dipole Y : 0.0700557 0.5127241 0.5827798 + Dipole Z : -0.0004498 -0.0032918 -0.0037416 + Magnitude : 0.5827918 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:33 2023 +Module time: + user time = 4.82 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6314.97 seconds = 105.25 minutes + system time = 496.25 seconds = 8.27 minutes + total time = 2055 seconds = 34.25 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39333 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:33 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.17036706521058 + SCF energy = -75.46901416794590 + One-electron energy = -130.94256219421979 + Two-electron energy = 41.30318096106332 + Reference energy = -75.46901416794589 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:34 2023 +Module time: + user time = 1.52 seconds = 0.03 minutes + system time = 0.20 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6317.57 seconds = 105.29 minutes + system time = 496.60 seconds = 8.28 minutes + total time = 2056 seconds = 34.27 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.170367065210581 + SCF energy (wfn) = -75.469014167945900 + Reference energy (file100) = -75.469014167945886 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808713763476558 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180871376347656 0.000e+00 0.000000 0.000000 0.000000 0.089142 + 1 -0.187691392472526 1.804e-02 0.002945 0.006532 0.006532 0.094414 + 2 -0.189748959906310 4.985e-03 0.003431 0.007388 0.007388 0.096628 + 3 -0.189884206530626 1.029e-03 0.003636 0.007845 0.007845 0.096974 + 4 -0.189879354470329 2.304e-04 0.003656 0.007862 0.007862 0.097021 + 5 -0.189880997281012 5.990e-05 0.003661 0.007870 0.007870 0.097024 + 6 -0.189880730825954 1.917e-05 0.003663 0.007869 0.007869 0.097022 + 7 -0.189880648670122 3.513e-06 0.003663 0.007869 0.007869 0.097022 + 8 -0.189880663241796 4.659e-07 0.003663 0.007869 0.007869 0.097022 + 9 -0.189880658880794 7.141e-08 0.003663 0.007868 0.007868 0.097022 + 10 -0.189880659972498 1.302e-08 0.003663 0.007868 0.007868 0.097022 + 11 -0.189880660091927 2.575e-09 0.003663 0.007868 0.007868 0.097022 + 12 -0.189880660152196 4.617e-10 0.003663 0.007868 0.007868 0.097022 + 13 -0.189880660149360 7.639e-11 0.003663 0.007868 0.007868 0.097022 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067387957 + 1 0 -0.0058237594 + 3 2 -0.0033068581 + 2 14 0.0027824797 + 3 5 0.0025524270 + 4 3 -0.0022383114 + 1 5 -0.0018555676 + 2 17 0.0018080382 + 3 0 0.0017578557 + 3 7 0.0016689629 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437994549 + 3 3 2 2 -0.0372239500 + 3 4 2 3 -0.0282063376 + 4 3 3 2 -0.0282063376 + 2 2 6 6 -0.0258522329 + 2 2 5 5 -0.0226490648 + 2 4 6 3 -0.0184691511 + 4 2 3 6 -0.0184691511 + 3 3 9 9 -0.0181855872 + 2 3 6 2 -0.0176740846 + + SCF energy (wfn) = -75.469014167945900 + Reference energy (file100) = -75.469014167945886 + + Opposite-spin MP2 correlation energy = -0.133451594051966 + Same-spin MP2 correlation energy = -0.047419782295689 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180871376347656 + * MP2 total energy = -75.649885544293539 + + Opposite-spin CCSD correlation energy = -0.145029142906956 + Same-spin CCSD correlation energy = -0.044851517242404 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189880660149360 + * CCSD total energy = -75.658894828095242 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.170367065210581 + SCF energy (wfn) = -75.469014167945900 + Reference energy (file100) = -75.469014167945886 + CCSD energy (file100) = -0.189880660149360 + Total CCSD energy (file100) = -75.658894828095242 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985779769806 + * CCSD(T) total energy = -75.660880607865053 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.47 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, -0.00041823747591073504, 1.0147723549478593, + 0.523572542453749, 0.0033188661245566312, -1.0146045311813028, 0.523572542453749, + 0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:34 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065979660039 -0.000418237476 15.994914619570 + H 1.014772354948 0.523572542454 0.003318866125 1.007825032230 + H -1.014604531181 0.523572542454 0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 96.75257 B = 29.00772 C = 22.31684 [cm^-1] + Rotational constants: A = 2900569.14272 B = 869629.70160 C = 669041.92119 [MHz] + Nuclear repulsion = 14.126812107913254 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3058535121E-02. + Reciprocal condition number of the overlap matrix is 3.0182939792E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49428064887219 -7.54943e+01 0.00000e+00 + @RHF iter 1: -75.38947812146458 1.04803e-01 2.22028e-02 ADIIS/DIIS + @RHF iter 2: -75.46465641550796 -7.51783e-02 9.27368e-03 ADIIS/DIIS + @RHF iter 3: -75.47890744821893 -1.42510e-02 8.89569e-04 ADIIS/DIIS + @RHF iter 4: -75.47915573220735 -2.48284e-04 8.72988e-05 DIIS + @RHF iter 5: -75.47915794908350 -2.21688e-06 1.11265e-05 DIIS + @RHF iter 6: -75.47915799979307 -5.07096e-08 2.05582e-06 DIIS + @RHF iter 7: -75.47915800182092 -2.02785e-09 2.94154e-07 DIIS + @RHF iter 8: -75.47915800186848 -4.75637e-11 4.46743e-08 DIIS + @RHF iter 9: -75.47915800186968 -1.19371e-12 5.47757e-09 DIIS + @RHF iter 10: -75.47915800186966 1.42109e-14 8.94606e-10 DIIS + @RHF iter 11: -75.47915800186965 1.42109e-14 5.86661e-11 DIIS + @RHF iter 12: -75.47915800186965 0.00000e+00 8.21500e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490095 2A -1.561912 3A -0.978469 + 4A -0.599878 5A -0.534013 + + Virtual: + + 6A 0.228615 7A 0.275757 8A 1.055730 + 9A 1.091417 10A 1.135317 11A 1.220604 + 12A 1.319664 13A 1.545568 14A 1.560408 + 15A 2.045169 16A 2.048948 17A 2.286160 + 18A 3.339602 19A 3.455743 20A 3.457766 + 21A 3.813100 22A 3.833390 23A 4.812670 + 24A 5.409079 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47915800186965 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1268121079132545 + One-Electron Energy = -130.8832052583371706 + Two-Electron Energy = 41.2772351485542757 + Total Energy = -75.4791580018696493 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000632 + Dipole Y : 0.0678316 0.5193078 0.5871394 + Dipole Z : 0.0004300 0.0032918 0.0037218 + Magnitude : 0.5871512 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:35 2023 +Module time: + user time = 4.83 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6331.36 seconds = 105.52 minutes + system time = 498.00 seconds = 8.30 minutes + total time = 2057 seconds = 34.28 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39333 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:35 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.12681210791325 + SCF energy = -75.47915800186965 + One-electron energy = -130.88320525830284 + Two-electron energy = 41.27723514851986 + Reference energy = -75.47915800186973 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:35 2023 +Module time: + user time = 1.41 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6333.88 seconds = 105.56 minutes + system time = 498.34 seconds = 8.31 minutes + total time = 2057 seconds = 34.28 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.126812107913254 + SCF energy (wfn) = -75.479158001869649 + Reference energy (file100) = -75.479158001869735 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810120333286882 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181012033328688 0.000e+00 0.000000 0.000000 0.000000 0.089185 + 1 -0.187829987472378 1.806e-02 0.002943 0.006537 0.006537 0.094452 + 2 -0.189893909033235 4.994e-03 0.003428 0.007393 0.007393 0.096668 + 3 -0.190029514171852 1.030e-03 0.003634 0.007851 0.007851 0.097015 + 4 -0.190024716720681 2.309e-04 0.003654 0.007868 0.007868 0.097061 + 5 -0.190026387881627 5.995e-05 0.003659 0.007876 0.007876 0.097064 + 6 -0.190026116808589 1.918e-05 0.003660 0.007875 0.007875 0.097063 + 7 -0.190026034640528 3.529e-06 0.003660 0.007875 0.007875 0.097063 + 8 -0.190026049343534 4.684e-07 0.003660 0.007875 0.007875 0.097063 + 9 -0.190026044897234 7.160e-08 0.003660 0.007875 0.007875 0.097063 + 10 -0.190026046002932 1.301e-08 0.003660 0.007875 0.007875 0.097063 + 11 -0.190026046122404 2.576e-09 0.003660 0.007875 0.007875 0.097063 + 12 -0.190026046182890 4.631e-10 0.003660 0.007875 0.007875 0.097063 + 13 -0.190026046180020 7.683e-11 0.003660 0.007875 0.007875 0.097063 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067465317 + 1 0 -0.0058161759 + 3 2 -0.0032962580 + 2 14 0.0028196339 + 3 5 0.0025421349 + 4 3 -0.0022216926 + 1 5 -0.0018415347 + 2 17 0.0018046078 + 3 0 0.0017466298 + 3 7 0.0016869377 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438186261 + 3 3 2 2 -0.0371215570 + 3 4 2 3 -0.0281661085 + 4 3 3 2 -0.0281661085 + 2 2 6 6 -0.0259140008 + 2 2 5 5 -0.0226358918 + 2 4 6 3 -0.0186251962 + 4 2 3 6 -0.0186251962 + 3 3 9 9 -0.0182230847 + 2 3 6 2 -0.0177869560 + + SCF energy (wfn) = -75.479158001869649 + Reference energy (file100) = -75.479158001869735 + + Opposite-spin MP2 correlation energy = -0.133567256198294 + Same-spin MP2 correlation energy = -0.047444777130394 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181012033328688 + * MP2 total energy = -75.660170035198419 + + Opposite-spin CCSD correlation energy = -0.145161723842147 + Same-spin CCSD correlation energy = -0.044864322337873 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190026046180020 + * CCSD total energy = -75.669184048049758 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.126812107913254 + SCF energy (wfn) = -75.479158001869649 + Reference energy (file100) = -75.479158001869735 + CCSD energy (file100) = -0.190026046180020 + Total CCSD energy (file100) = -75.669184048049758 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990506054405 + * CCSD(T) total energy = -75.671174554104155 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.53 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0149752705518529, 0.5202536763291923, + 0.0, -1.0214451790344097, 0.5202536763291923, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:36 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 + H 1.014975270552 0.520253676329 0.000000000000 1.007825032230 + H -1.021445179034 0.520253676329 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99646 B = 28.80694 C = 22.26264 [cm^-1] + Rotational constants: A = 2937859.81946 B = 863610.46813 C = 667417.15758 [MHz] + Nuclear repulsion = 14.111582912453887 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3046166414E-02. + Reciprocal condition number of the overlap matrix is 3.0178412971E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49592872520306 -7.54959e+01 0.00000e+00 + @RHF iter 1: -75.39270296328327 1.03226e-01 2.21815e-02 ADIIS/DIIS + @RHF iter 2: -75.46774351646565 -7.50406e-02 9.27048e-03 ADIIS/DIIS + @RHF iter 3: -75.48199193329276 -1.42484e-02 8.88907e-04 ADIIS/DIIS + @RHF iter 4: -75.48224011220566 -2.48179e-04 8.75211e-05 DIIS + @RHF iter 5: -75.48224234170976 -2.22950e-06 1.11123e-05 DIIS + @RHF iter 6: -75.48224239211569 -5.04059e-08 2.03945e-06 DIIS + @RHF iter 7: -75.48224239409710 -1.98141e-09 2.91528e-07 DIIS + @RHF iter 8: -75.48224239414363 -4.65263e-11 4.46279e-08 DIIS + @RHF iter 9: -75.48224239414483 -1.20792e-12 5.47468e-09 DIIS + @RHF iter 10: -75.48224239414485 -1.42109e-14 8.94282e-10 DIIS + @RHF iter 11: -75.48224239414489 -4.26326e-14 6.23880e-11 DIIS + @RHF iter 12: -75.48224239414483 5.68434e-14 1.00537e-11 DIIS + @RHF iter 13: -75.48224239414489 -5.68434e-14 2.48101e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490022 2A -1.560590 3A -0.979370 + 4A -0.598787 5A -0.533836 + + Virtual: + + 6A 0.228733 7A 0.275616 8A 1.056486 + 9A 1.091943 10A 1.137583 11A 1.215759 + 12A 1.319046 13A 1.546682 14A 1.558418 + 15A 2.047963 16A 2.051816 17A 2.282165 + 18A 3.335497 19A 3.449771 20A 3.461217 + 21A 3.814963 22A 3.828713 23A 4.804726 + 24A 5.410166 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.48224239414489 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1115829124538870 + One-Electron Energy = -130.8624405037335805 + Two-Electron Energy = 41.2686151971348139 + Total Energy = -75.4822423941448903 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0007662 -0.0032086 -0.0024424 + Dipole Y : 0.0683202 0.5160160 0.5843362 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5843413 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:36 2023 +Module time: + user time = 4.85 seconds = 0.08 minutes + system time = 0.34 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6347.88 seconds = 105.80 minutes + system time = 499.72 seconds = 8.33 minutes + total time = 2058 seconds = 34.30 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:37 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.11158291245389 + SCF energy = -75.48224239414489 + One-electron energy = -130.86244050370297 + Two-electron energy = 41.26861519710420 + Reference energy = -75.48224239414489 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:37 2023 +Module time: + user time = 1.40 seconds = 0.02 minutes + system time = 0.17 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6350.33 seconds = 105.84 minutes + system time = 500.03 seconds = 8.33 minutes + total time = 2059 seconds = 34.32 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.111582912453887 + SCF energy (wfn) = -75.482242394144890 + Reference energy (file100) = -75.482242394144890 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810672592413845 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181067259241385 0.000e+00 0.000000 0.000000 0.000000 0.089207 + 1 -0.187884023676530 1.806e-02 0.002941 0.006530 0.006530 0.094473 + 2 -0.189949597996449 4.998e-03 0.003426 0.007385 0.007385 0.096691 + 3 -0.190085271127938 1.031e-03 0.003631 0.007843 0.007843 0.097038 + 4 -0.190080506165487 2.308e-04 0.003651 0.007859 0.007859 0.097084 + 5 -0.190082182132295 5.990e-05 0.003657 0.007868 0.007868 0.097087 + 6 -0.190081910590791 1.921e-05 0.003658 0.007867 0.007867 0.097086 + 7 -0.190081828528874 3.541e-06 0.003658 0.007867 0.007867 0.097086 + 8 -0.190081843331049 4.703e-07 0.003658 0.007866 0.007866 0.097086 + 9 -0.190081838883211 7.188e-08 0.003658 0.007866 0.007866 0.097086 + 10 -0.190081839993918 1.308e-08 0.003658 0.007866 0.007866 0.097086 + 11 -0.190081840113639 2.587e-09 0.003658 0.007866 0.007866 0.097086 + 12 -0.190081840174236 4.646e-10 0.003658 0.007866 0.007866 0.097086 + 13 -0.190081840171348 7.716e-11 0.003658 0.007866 0.007866 0.097086 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067377621 + 1 0 -0.0058236621 + 3 2 -0.0032731097 + 2 14 -0.0028117948 + 3 5 0.0025506485 + 4 3 -0.0022182426 + 1 5 -0.0018650617 + 2 17 0.0018045828 + 3 0 0.0017327451 + 3 7 0.0016825300 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438556872 + 3 3 2 2 -0.0372111309 + 3 4 2 3 -0.0282193887 + 4 3 3 2 -0.0282193887 + 2 2 6 6 -0.0259012362 + 2 2 5 5 -0.0227045614 + 2 4 6 3 -0.0186213405 + 4 2 3 6 -0.0186213405 + 3 3 9 9 -0.0181570096 + 2 3 6 2 -0.0177932733 + + SCF energy (wfn) = -75.482242394144890 + Reference energy (file100) = -75.482242394144890 + + Opposite-spin MP2 correlation energy = -0.133608624554011 + Same-spin MP2 correlation energy = -0.047458634687373 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181067259241385 + * MP2 total energy = -75.663309653386278 + + Opposite-spin CCSD correlation energy = -0.145208361733173 + Same-spin CCSD correlation energy = -0.044873478438174 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190081840171348 + * CCSD total energy = -75.672324234316235 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.111582912453887 + SCF energy (wfn) = -75.482242394144890 + Reference energy (file100) = -75.482242394144890 + CCSD energy (file100) = -0.190081840171348 + Total CCSD energy (file100) = -75.672324234316235 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990558211157 + * CCSD(T) total energy = -75.674314792527397 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.49 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.0145694393438658, 0.5202536763291923, + 0.0, -1.0077638833281959, 0.5202536763291923, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:37 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 + H 1.014569439344 0.520253676329 0.000000000000 1.007825032230 + H -1.007763883328 0.520253676329 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99666 B = 29.20961 C = 22.50238 [cm^-1] + Rotational constants: A = 2937865.89594 B = 875682.00036 C = 674604.42467 [MHz] + Nuclear repulsion = 14.186109734956025 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2882990374E-02. + Reciprocal condition number of the overlap matrix is 2.9746067383E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48513938473093 -7.54851e+01 0.00000e+00 + @RHF iter 1: -75.37550786361965 1.09632e-01 2.22833e-02 ADIIS/DIIS + @RHF iter 2: -75.45117884250440 -7.56710e-02 9.29012e-03 ADIIS/DIIS + @RHF iter 3: -75.46545760510456 -1.42788e-02 8.90328e-04 ADIIS/DIIS + @RHF iter 4: -75.46570667981715 -2.49075e-04 8.76387e-05 DIIS + @RHF iter 5: -75.46570892014188 -2.24032e-06 1.11250e-05 DIIS + @RHF iter 6: -75.46570897108538 -5.09435e-08 2.06981e-06 DIIS + @RHF iter 7: -75.46570897315947 -2.07409e-09 2.98338e-07 DIIS + @RHF iter 8: -75.46570897320845 -4.89848e-11 4.51477e-08 DIIS + @RHF iter 9: -75.46570897320970 -1.25056e-12 5.51800e-09 DIIS + @RHF iter 10: -75.46570897320976 -5.68434e-14 8.99958e-10 DIIS + @RHF iter 11: -75.46570897320980 -4.26326e-14 6.18272e-11 DIIS + @RHF iter 12: -75.46570897320977 2.84217e-14 1.02726e-11 DIIS + @RHF iter 13: -75.46570897320986 -8.52651e-14 2.51630e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490020 2A -1.563992 3A -0.981264 + 4A -0.600131 5A -0.534489 + + Virtual: + + 6A 0.228830 7A 0.275756 8A 1.054480 + 9A 1.089822 10A 1.136687 11A 1.223610 + 12A 1.321959 13A 1.546425 14A 1.561364 + 15A 2.049387 16A 2.054195 17A 2.289195 + 18A 3.342671 19A 3.456446 20A 3.464209 + 21A 3.817393 22A 3.835854 23A 4.828435 + 24A 5.442454 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46570897320986 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1861097349560250 + One-Electron Energy = -130.9638445129103559 + Two-Electron Energy = 41.3120258047444793 + Total Energy = -75.4657089732098569 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0008132 0.0033751 0.0025619 + Dipole Y : 0.0695987 0.5160160 0.5856146 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5856202 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:38 2023 +Module time: + user time = 4.86 seconds = 0.08 minutes + system time = 0.35 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6364.14 seconds = 106.07 minutes + system time = 501.46 seconds = 8.36 minutes + total time = 2060 seconds = 34.33 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:38 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.18610973495603 + SCF energy = -75.46570897320986 + One-electron energy = -130.96384451287918 + Two-electron energy = 41.31202580471340 + Reference energy = -75.46570897320976 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:38 2023 +Module time: + user time = 1.46 seconds = 0.02 minutes + system time = 0.20 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6366.66 seconds = 106.11 minutes + system time = 501.79 seconds = 8.36 minutes + total time = 2060 seconds = 34.33 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.186109734956025 + SCF energy (wfn) = -75.465708973209857 + Reference energy (file100) = -75.465708973209757 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808145812370302 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180814581237030 0.000e+00 0.000000 0.000000 0.000000 0.089120 + 1 -0.187635777658137 1.804e-02 0.002948 0.006539 0.006539 0.094393 + 2 -0.189691725063152 4.982e-03 0.003433 0.007396 0.007396 0.096605 + 3 -0.189826911835382 1.028e-03 0.003639 0.007853 0.007853 0.096951 + 4 -0.189822027021984 2.305e-04 0.003659 0.007870 0.007870 0.096997 + 5 -0.189823665002367 5.996e-05 0.003664 0.007878 0.007878 0.097000 + 6 -0.189823399079584 1.914e-05 0.003665 0.007878 0.007878 0.096999 + 7 -0.189823316801486 3.502e-06 0.003665 0.007877 0.007877 0.096999 + 8 -0.189823331272331 4.640e-07 0.003665 0.007877 0.007877 0.096999 + 9 -0.189823326912199 7.115e-08 0.003665 0.007877 0.007877 0.096999 + 10 -0.189823327998901 1.296e-08 0.003665 0.007877 0.007877 0.096999 + 11 -0.189823328118190 2.565e-09 0.003665 0.007877 0.007877 0.096999 + 12 -0.189823328178404 4.606e-10 0.003665 0.007877 0.007877 0.096999 + 13 -0.189823328175589 7.616e-11 0.003665 0.007877 0.007877 0.096999 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067473031 + 1 0 -0.0058160313 + 3 2 -0.0033297281 + 2 14 -0.0027880262 + 3 5 0.0025436705 + 4 3 -0.0022420599 + 1 5 -0.0018299845 + 2 17 0.0018067285 + 3 0 0.0017721233 + 3 7 0.0016730106 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437623564 + 3 3 2 2 -0.0371284082 + 3 4 2 3 -0.0281496036 + 4 3 3 2 -0.0281496036 + 2 2 6 6 -0.0258576408 + 2 2 5 5 -0.0225868131 + 2 4 6 3 -0.0184618959 + 4 2 3 6 -0.0184618959 + 3 3 9 9 -0.0182511296 + 2 3 6 2 -0.0176503365 + + SCF energy (wfn) = -75.465708973209857 + Reference energy (file100) = -75.465708973209757 + + Opposite-spin MP2 correlation energy = -0.133409094939923 + Same-spin MP2 correlation energy = -0.047405486297107 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180814581237030 + * MP2 total energy = -75.646523554446787 + + Opposite-spin CCSD correlation energy = -0.144981355671095 + Same-spin CCSD correlation energy = -0.044841972504494 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189823328175589 + * CCSD total energy = -75.655532301385350 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.186109734956025 + SCF energy (wfn) = -75.465708973209857 + Reference energy (file100) = -75.465708973209757 + CCSD energy (file100) = -0.189823328175589 + Total CCSD energy (file100) = -75.655532301385350 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985720514135 + * CCSD(T) total energy = -75.657518021899477 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.57 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0182941366764096, 0.5169348102046356, + 0.0, -1.018126312909853, 0.5169348102046356, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:39 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 + H 1.018294136676 0.516934810205 0.000000000000 1.007825032230 + H -1.018126312910 0.516934810205 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 99.25723 B = 28.80741 C = 22.32735 [cm^-1] + Rotational constants: A = 2975656.81126 B = 863624.36148 C = 669356.99626 [MHz] + Nuclear repulsion = 14.133091903234591 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2954833918E-02. + Reciprocal condition number of the overlap matrix is 2.9963386388E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49240431866511 -7.54924e+01 0.00000e+00 + @RHF iter 1: -75.38756410793205 1.04840e-01 2.22100e-02 ADIIS/DIIS + @RHF iter 2: -75.46277430191243 -7.52102e-02 9.27673e-03 ADIIS/DIIS + @RHF iter 3: -75.47703415975973 -1.42599e-02 8.88899e-04 ADIIS/DIIS + @RHF iter 4: -75.47728264716083 -2.48487e-04 8.77921e-05 DIIS + @RHF iter 5: -75.47728489388092 -2.24672e-06 1.10993e-05 DIIS + @RHF iter 6: -75.47728494419199 -5.03111e-08 2.03726e-06 DIIS + @RHF iter 7: -75.47728494617051 -1.97852e-09 2.92240e-07 DIIS + @RHF iter 8: -75.47728494621751 -4.69953e-11 4.48530e-08 DIIS + @RHF iter 9: -75.47728494621876 -1.25056e-12 5.48954e-09 DIIS + @RHF iter 10: -75.47728494621876 0.00000e+00 8.93912e-10 DIIS + @RHF iter 11: -75.47728494621869 7.10543e-14 5.89074e-11 DIIS + @RHF iter 12: -75.47728494621876 -7.10543e-14 8.29542e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.489937 2A -1.560952 3A -0.981214 + 4A -0.598366 5A -0.533983 + + Virtual: + + 6A 0.228899 7A 0.275546 8A 1.056277 + 9A 1.091424 10A 1.139409 11A 1.214904 + 12A 1.319808 13A 1.547621 14A 1.557896 + 15A 2.051465 16A 2.055841 17A 2.281670 + 18A 3.335103 19A 3.447122 20A 3.466095 + 21A 3.818013 22A 3.827593 23A 4.808921 + 24A 5.426328 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47728494621876 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1330919032345914 + One-Electron Energy = -130.8918500914136587 + Two-Electron Energy = 41.2814732419602990 + Total Energy = -75.4772849462187736 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000198 0.0000832 0.0000634 + Dipole Y : 0.0694183 0.5127241 0.5821425 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5821425 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:40 2023 +Module time: + user time = 5.03 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6381.54 seconds = 106.36 minutes + system time = 503.25 seconds = 8.39 minutes + total time = 2062 seconds = 34.37 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:40 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.13309190323459 + SCF energy = -75.47728494621876 + One-electron energy = -130.89185009138009 + Two-electron energy = 41.28147324192674 + Reference energy = -75.47728494621877 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:40 2023 +Module time: + user time = 1.47 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6384.26 seconds = 106.40 minutes + system time = 503.56 seconds = 8.39 minutes + total time = 2062 seconds = 34.37 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.133091903234591 + SCF energy (wfn) = -75.477284946218759 + Reference energy (file100) = -75.477284946218774 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809979252148049 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180997925214805 0.000e+00 0.000000 0.000000 0.000000 0.089186 + 1 -0.187815711526759 1.805e-02 0.002942 0.006527 0.006527 0.094454 + 2 -0.189878094325629 4.994e-03 0.003427 0.007383 0.007383 0.096671 + 3 -0.190013585463005 1.030e-03 0.003633 0.007839 0.007839 0.097018 + 4 -0.190008792892008 2.305e-04 0.003652 0.007856 0.007856 0.097064 + 5 -0.190010454626211 5.987e-05 0.003658 0.007864 0.007864 0.097067 + 6 -0.190010185347911 1.920e-05 0.003659 0.007864 0.007864 0.097066 + 7 -0.190010103298062 3.533e-06 0.003659 0.007863 0.007863 0.097066 + 8 -0.190010118037699 4.690e-07 0.003659 0.007863 0.007863 0.097066 + 9 -0.190010113633267 7.178e-08 0.003659 0.007863 0.007863 0.097066 + 10 -0.190010114737043 1.308e-08 0.003659 0.007863 0.007863 0.097066 + 11 -0.190010114856700 2.586e-09 0.003659 0.007863 0.007863 0.097066 + 12 -0.190010114917167 4.637e-10 0.003659 0.007863 0.007863 0.097066 + 13 -0.190010114914294 7.690e-11 0.003659 0.007863 0.007863 0.097066 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067340997 + 1 0 -0.0058276094 + 3 2 -0.0032783809 + 2 14 0.0027942296 + 3 5 0.0025559818 + 4 3 -0.0022263255 + 1 5 -0.0018730904 + 2 17 0.0018069752 + 3 0 0.0017383401 + 3 7 0.0016736105 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438460669 + 3 3 2 2 -0.0372651672 + 3 4 2 3 -0.0282411623 + 4 3 3 2 -0.0282411623 + 2 2 6 6 -0.0258747773 + 2 2 5 5 -0.0227086531 + 2 4 6 3 -0.0185486957 + 4 2 3 6 -0.0185486957 + 3 3 9 9 -0.0181382339 + 2 3 6 2 -0.0177451732 + + SCF energy (wfn) = -75.477284946218759 + Reference energy (file100) = -75.477284946218774 + + Opposite-spin MP2 correlation energy = -0.133551495590739 + Same-spin MP2 correlation energy = -0.047446429624065 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180997925214805 + * MP2 total energy = -75.658282871433585 + + Opposite-spin CCSD correlation energy = -0.145142786163459 + Same-spin CCSD correlation energy = -0.044867328750835 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190010114914294 + * CCSD total energy = -75.667295061133061 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.133091903234591 + SCF energy (wfn) = -75.477284946218759 + Reference energy (file100) = -75.477284946218774 + CCSD energy (file100) = -0.190010114914294 + Total CCSD energy (file100) = -75.667295061133061 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988197601221 + * CCSD(T) total energy = -75.669283258734282 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.55 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0112505732193091, 0.523572542453749, + 0.0, -1.0110827494527526, 0.523572542453749, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:41 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 + H 1.011250573219 0.523572542454 0.000000000000 1.007825032230 + H -1.011082749453 0.523572542454 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 96.75646 B = 29.21014 C = 22.43666 [cm^-1] + Rotational constants: A = 2900685.69215 B = 875697.89885 C = 672634.09678 [MHz] + Nuclear repulsion = 14.164052156220203 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2976874826E-02. + Reciprocal condition number of the overlap matrix is 2.9966588492E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48890110506278 -7.54889e+01 0.00000e+00 + @RHF iter 1: -75.38089283843587 1.08008e-01 2.22537e-02 ADIIS/DIIS + @RHF iter 2: -75.45638559059670 -7.54928e-02 9.28348e-03 ADIIS/DIIS + @RHF iter 3: -75.47065174812522 -1.42662e-02 8.90269e-04 ADIIS/DIIS + @RHF iter 4: -75.47090047323084 -2.48725e-04 8.73581e-05 DIIS + @RHF iter 5: -75.47090269564539 -2.22241e-06 1.11335e-05 DIIS + @RHF iter 6: -75.47090274663094 -5.09855e-08 2.07120e-06 DIIS + @RHF iter 7: -75.47090274870561 -2.07467e-09 2.97484e-07 DIIS + @RHF iter 8: -75.47090274875428 -4.86722e-11 4.49254e-08 DIIS + @RHF iter 9: -75.47090274875549 -1.20792e-12 5.49875e-09 DIIS + @RHF iter 10: -75.47090274875546 2.84217e-14 8.97281e-10 DIIS + @RHF iter 11: -75.47090274875548 -1.42109e-14 5.83168e-11 DIIS + @RHF iter 12: -75.47090274875552 -4.26326e-14 8.27864e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490092 2A -1.563618 3A -0.979409 + 4A -0.600551 5A -0.534340 + + Virtual: + + 6A 0.228664 7A 0.275827 8A 1.054730 + 9A 1.090358 10A 1.134884 11A 1.224542 + 12A 1.321114 13A 1.545438 14A 1.561884 + 15A 2.045874 16A 2.050131 17A 2.289676 + 18A 3.343204 19A 3.459077 20A 3.459273 + 21A 3.814315 22A 3.836917 23A 4.824524 + 24A 5.425178 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47090274875552 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1640521562202029 + One-Electron Energy = -130.9338899294445184 + Two-Electron Energy = 41.2989350244687898 + Total Energy = -75.4709027487555204 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000201 0.0000832 0.0000631 + Dipole Y : 0.0684723 0.5193078 0.5877801 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5877801 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:41 2023 +Module time: + user time = 5.01 seconds = 0.08 minutes + system time = 0.34 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6398.45 seconds = 106.64 minutes + system time = 504.98 seconds = 8.42 minutes + total time = 2063 seconds = 34.38 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 21821 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:41 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.16405215622020 + SCF energy = -75.47090274875552 + One-electron energy = -130.93388992941064 + Two-electron energy = 41.29893502443495 + Reference energy = -75.47090274875549 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:41 2023 +Module time: + user time = 1.39 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6400.96 seconds = 106.68 minutes + system time = 505.27 seconds = 8.42 minutes + total time = 2063 seconds = 34.38 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.164052156220203 + SCF energy (wfn) = -75.470902748755520 + Reference energy (file100) = -75.470902748755492 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808859224863670 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180885922486367 0.000e+00 0.000000 0.000000 0.000000 0.089141 + 1 -0.187706079458889 1.805e-02 0.002947 0.006542 0.006542 0.094412 + 2 -0.189765187327096 4.986e-03 0.003432 0.007398 0.007398 0.096626 + 3 -0.189900550193657 1.029e-03 0.003637 0.007856 0.007856 0.096972 + 4 -0.189895692365697 2.307e-04 0.003657 0.007873 0.007873 0.097018 + 5 -0.189897344458822 5.998e-05 0.003663 0.007881 0.007881 0.097021 + 6 -0.189897076179212 1.915e-05 0.003664 0.007880 0.007880 0.097019 + 7 -0.189896993901732 3.510e-06 0.003664 0.007880 0.007880 0.097019 + 8 -0.189897008441426 4.652e-07 0.003664 0.007880 0.007880 0.097019 + 9 -0.189897004039429 7.124e-08 0.003664 0.007880 0.007880 0.097019 + 10 -0.189897005133195 1.296e-08 0.003664 0.007880 0.007880 0.097019 + 11 -0.189897005252460 2.566e-09 0.003664 0.007880 0.007880 0.097019 + 12 -0.189897005312758 4.612e-10 0.003664 0.007880 0.007880 0.097019 + 13 -0.189897005309924 7.634e-11 0.003664 0.007880 0.007880 0.097019 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067513921 + 1 0 -0.0058124105 + 3 2 -0.0033243737 + 2 14 0.0028077529 + 3 5 0.0025387979 + 4 3 -0.0022335121 + 1 5 -0.0018240786 + 2 17 0.0018057581 + 3 0 0.0017664950 + 3 7 0.0016820788 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437719036 + 3 3 2 2 -0.0370801373 + 3 4 2 3 -0.0281312130 + 4 3 3 2 -0.0281312130 + 2 2 6 6 -0.0258936697 + 2 2 5 5 -0.0225767511 + 2 4 6 3 -0.0185463423 + 4 2 3 6 -0.0185463423 + 3 3 9 9 -0.0182698891 + 2 3 6 2 -0.0177163987 + + SCF energy (wfn) = -75.470902748755520 + Reference energy (file100) = -75.470902748755492 + + Opposite-spin MP2 correlation energy = -0.133467639451037 + Same-spin MP2 correlation energy = -0.047418283035330 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180885922486367 + * MP2 total energy = -75.651788671241860 + + Opposite-spin CCSD correlation energy = -0.145048369707702 + Same-spin CCSD correlation energy = -0.044848635602222 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189897005309924 + * CCSD total energy = -75.660799754065422 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.164052156220203 + SCF energy (wfn) = -75.470902748755520 + Reference energy (file100) = -75.470902748755492 + CCSD energy (file100) = -0.189897005309924 + Total CCSD energy (file100) = -75.660799754065422 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988085050086 + * CCSD(T) total energy = -75.662787839115509 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.53 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0182941366764096, + 0.5202536763291923, -0.0033188661245566312, -1.018126312909853, 0.5202536763291923, + -0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:42 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 + H 1.018294136676 0.520253676329 -0.003318866125 1.007825032230 + H -1.018126312910 0.520253676329 -0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99089 B = 28.80741 C = 22.26263 [cm^-1] + Rotational constants: A = 2937693.00588 B = 863624.36143 C = 667416.84556 [MHz] + Nuclear repulsion = 14.111431932695407 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3047595975E-02. + Reciprocal condition number of the overlap matrix is 3.0181718755E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49599279096208 -7.54960e+01 0.00000e+00 + @RHF iter 1: -75.39277284658480 1.03220e-01 2.21812e-02 ADIIS/DIIS + @RHF iter 2: -75.46781084919975 -7.50380e-02 9.27032e-03 ADIIS/DIIS + @RHF iter 3: -75.48205876635021 -1.42479e-02 8.88890e-04 ADIIS/DIIS + @RHF iter 4: -75.48230693393199 -2.48168e-04 8.75165e-05 DIIS + @RHF iter 5: -75.48230916306531 -2.22913e-06 1.11103e-05 DIIS + @RHF iter 6: -75.48230921344746 -5.03822e-08 2.03894e-06 DIIS + @RHF iter 7: -75.48230921542741 -1.97994e-09 2.91465e-07 DIIS + @RHF iter 8: -75.48230921547400 -4.65974e-11 4.46272e-08 DIIS + @RHF iter 9: -75.48230921547523 -1.22213e-12 5.47239e-09 DIIS + @RHF iter 10: -75.48230921547525 -2.84217e-14 8.92768e-10 DIIS + @RHF iter 11: -75.48230921547520 5.68434e-14 5.89674e-11 DIIS + @RHF iter 12: -75.48230921547530 -9.94760e-14 8.22485e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490019 2A -1.560584 3A -0.979369 + 4A -0.598788 5A -0.533835 + + Virtual: + + 6A 0.228733 7A 0.275616 8A 1.056500 + 9A 1.091949 10A 1.137579 11A 1.215793 + 12A 1.319010 13A 1.546672 14A 1.558417 + 15A 2.047951 16A 2.051797 17A 2.282162 + 18A 3.335573 19A 3.449785 20A 3.461154 + 21A 3.814946 22A 3.828723 23A 4.804921 + 24A 5.409722 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.48230921547530 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1114319326954067 + One-Electron Energy = -130.8622920800953580 + Two-Electron Energy = 41.2685509319246506 + Total Energy = -75.4823092154752970 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000199 0.0000832 0.0000634 + Dipole Y : 0.0683126 0.5160160 0.5843286 + Dipole Z : -0.0004358 -0.0032918 -0.0037276 + Magnitude : 0.5843405 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:43 2023 +Module time: + user time = 5.01 seconds = 0.08 minutes + system time = 0.42 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6415.24 seconds = 106.92 minutes + system time = 506.78 seconds = 8.45 minutes + total time = 2065 seconds = 34.42 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39330 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:43 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.11143193269541 + SCF energy = -75.48230921547530 + One-electron energy = -130.86229208006097 + Two-electron energy = 41.26855093189029 + Reference energy = -75.48230921547527 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:43 2023 +Module time: + user time = 1.65 seconds = 0.03 minutes + system time = 0.21 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6418.01 seconds = 106.97 minutes + system time = 507.13 seconds = 8.45 minutes + total time = 2065 seconds = 34.42 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.111431932695407 + SCF energy (wfn) = -75.482309215475297 + Reference energy (file100) = -75.482309215475269 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810676164483321 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181067616448332 0.000e+00 0.000000 0.000000 0.000000 0.089207 + 1 -0.187884383205272 1.806e-02 0.002941 0.006530 0.006530 0.094473 + 2 -0.189949949772838 4.998e-03 0.003426 0.007385 0.007385 0.096691 + 3 -0.190085619492826 1.031e-03 0.003631 0.007842 0.007842 0.097038 + 4 -0.190080854543097 2.308e-04 0.003651 0.007859 0.007859 0.097084 + 5 -0.190082530506925 5.990e-05 0.003656 0.007868 0.007868 0.097087 + 6 -0.190082258936231 1.921e-05 0.003658 0.007867 0.007867 0.097086 + 7 -0.190082176883571 3.541e-06 0.003658 0.007866 0.007866 0.097086 + 8 -0.190082191686439 4.703e-07 0.003658 0.007866 0.007866 0.097086 + 9 -0.190082187238809 7.187e-08 0.003658 0.007866 0.007866 0.097086 + 10 -0.190082188349557 1.308e-08 0.003658 0.007866 0.007866 0.097086 + 11 -0.190082188469228 2.587e-09 0.003658 0.007866 0.007866 0.097086 + 12 -0.190082188529797 4.644e-10 0.003658 0.007866 0.007866 0.097086 + 13 -0.190082188526907 7.711e-11 0.003658 0.007866 0.007866 0.097086 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067379183 + 1 0 -0.0058238149 + 3 2 -0.0032730802 + 2 14 0.0028129183 + 3 5 0.0025510337 + 4 3 -0.0022181017 + 1 5 -0.0018659452 + 2 17 0.0018051893 + 3 0 0.0017327514 + 3 7 0.0016826271 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438557509 + 3 3 2 2 -0.0372133207 + 3 4 2 3 -0.0282208424 + 4 3 3 2 -0.0282208424 + 2 2 6 6 -0.0259050357 + 2 2 5 5 -0.0227014629 + 2 4 6 3 -0.0186272445 + 4 2 3 6 -0.0186272445 + 3 3 9 9 -0.0181573822 + 2 3 6 2 -0.0178018928 + + SCF energy (wfn) = -75.482309215475297 + Reference energy (file100) = -75.482309215475269 + + Opposite-spin MP2 correlation energy = -0.133608888857188 + Same-spin MP2 correlation energy = -0.047458727591144 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181067616448332 + * MP2 total energy = -75.663376831923600 + + Opposite-spin CCSD correlation energy = -0.145208629988111 + Same-spin CCSD correlation energy = -0.044873558538796 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190082188526907 + * CCSD total energy = -75.672391404002170 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.111431932695407 + SCF energy (wfn) = -75.482309215475297 + Reference energy (file100) = -75.482309215475269 + CCSD energy (file100) = -0.190082188526907 + Total CCSD energy (file100) = -75.672391404002170 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990555564529 + * CCSD(T) total energy = -75.674381959566702 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.63 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0112505732193091, + 0.5202536763291923, 0.0033188661245566312, -1.0110827494527526, 0.5202536763291923, + 0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:44 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 + H 1.011250573219 0.520253676329 0.003318866125 1.007825032230 + H -1.011082749453 0.520253676329 0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99089 B = 29.21014 C = 22.50239 [cm^-1] + Rotational constants: A = 2937693.00651 B = 875697.89890 C = 674604.74345 [MHz] + Nuclear repulsion = 14.185948074811089 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2884543886E-02. + Reciprocal condition number of the overlap matrix is 2.9749651884E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48521057988015 -7.54852e+01 0.00000e+00 + @RHF iter 1: -75.37558490551550 1.09626e-01 2.22830e-02 ADIIS/DIIS + @RHF iter 2: -75.45125310334539 -7.56682e-02 9.28994e-03 ADIIS/DIIS + @RHF iter 3: -75.46553131692062 -1.42782e-02 8.90309e-04 ADIIS/DIIS + @RHF iter 4: -75.46578037929653 -2.49062e-04 8.76339e-05 DIIS + @RHF iter 5: -75.46578261922926 -2.23993e-06 1.11229e-05 DIIS + @RHF iter 6: -75.46578267014766 -5.09184e-08 2.06929e-06 DIIS + @RHF iter 7: -75.46578267222033 -2.07267e-09 2.98283e-07 DIIS + @RHF iter 8: -75.46578267226946 -4.91269e-11 4.51477e-08 DIIS + @RHF iter 9: -75.46578267227078 -1.32161e-12 5.51553e-09 DIIS + @RHF iter 10: -75.46578267227072 5.68434e-14 8.98299e-10 DIIS + @RHF iter 11: -75.46578267227078 -5.68434e-14 5.82760e-11 DIIS + @RHF iter 12: -75.46578267227073 4.26326e-14 8.35128e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490016 2A -1.563986 3A -0.981264 + 4A -0.600131 5A -0.534489 + + Virtual: + + 6A 0.228830 7A 0.275756 8A 1.054495 + 9A 1.089829 10A 1.136684 11A 1.223651 + 12A 1.321917 13A 1.546414 14A 1.561363 + 15A 2.049374 16A 2.054175 17A 2.289192 + 18A 3.342756 19A 3.456460 20A 3.464140 + 21A 3.817375 22A 3.835864 23A 4.828663 + 24A 5.441953 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46578267227073 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1859480748110887 + One-Electron Energy = -130.9636896058181037 + Two-Electron Energy = 41.3119588587362756 + Total Energy = -75.4657826722707341 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000201 0.0000832 0.0000632 + Dipole Y : 0.0695907 0.5160160 0.5856066 + Dipole Z : 0.0004439 0.0032918 0.0037358 + Magnitude : 0.5856186 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:44 2023 +Module time: + user time = 5.16 seconds = 0.09 minutes + system time = 0.39 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6432.98 seconds = 107.22 minutes + system time = 508.66 seconds = 8.48 minutes + total time = 2066 seconds = 34.43 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39333 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:44 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.18594807481109 + SCF energy = -75.46578267227073 + One-electron energy = -130.96368960578519 + Two-electron energy = 41.31195885870334 + Reference energy = -75.46578267227075 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:45 2023 +Module time: + user time = 1.53 seconds = 0.03 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6435.84 seconds = 107.26 minutes + system time = 508.98 seconds = 8.48 minutes + total time = 2067 seconds = 34.45 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.185948074811089 + SCF energy (wfn) = -75.465782672270734 + Reference energy (file100) = -75.465782672270748 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808149549143941 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180814954914394 0.000e+00 0.000000 0.000000 0.000000 0.089120 + 1 -0.187636154068037 1.804e-02 0.002948 0.006539 0.006539 0.094393 + 2 -0.189692091735312 4.981e-03 0.003433 0.007396 0.007396 0.096605 + 3 -0.189827274678324 1.028e-03 0.003639 0.007853 0.007853 0.096951 + 4 -0.189822389860005 2.305e-04 0.003659 0.007870 0.007870 0.096997 + 5 -0.189824027832432 5.996e-05 0.003664 0.007878 0.007878 0.097000 + 6 -0.189823761878599 1.914e-05 0.003665 0.007877 0.007877 0.096999 + 7 -0.189823679610552 3.502e-06 0.003665 0.007877 0.007877 0.096999 + 8 -0.189823694082172 4.640e-07 0.003665 0.007877 0.007877 0.096999 + 9 -0.189823689722276 7.114e-08 0.003665 0.007877 0.007877 0.096999 + 10 -0.189823690809021 1.296e-08 0.003665 0.007877 0.007877 0.096999 + 11 -0.189823690928256 2.565e-09 0.003665 0.007877 0.007877 0.096999 + 12 -0.189823690988440 4.604e-10 0.003665 0.007877 0.007877 0.096999 + 13 -0.189823690985623 7.612e-11 0.003665 0.007877 0.007877 0.096999 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067474746 + 1 0 -0.0058162000 + 3 2 -0.0033296800 + 2 14 0.0027892879 + 3 5 0.0025441360 + 4 3 -0.0022419070 + 1 5 -0.0018309642 + 2 17 0.0018074034 + 3 0 0.0017721329 + 3 7 0.0016731189 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437624173 + 3 3 2 2 -0.0371307267 + 3 4 2 3 -0.0281511387 + 4 3 3 2 -0.0281511387 + 2 2 6 6 -0.0258621880 + 2 2 5 5 -0.0225827657 + 2 4 6 3 -0.0184688411 + 4 2 3 6 -0.0184688411 + 3 3 9 9 -0.0182515328 + 2 3 6 2 -0.0176602523 + + SCF energy (wfn) = -75.465782672270734 + Reference energy (file100) = -75.465782672270748 + + Opposite-spin MP2 correlation energy = -0.133409369186223 + Same-spin MP2 correlation energy = -0.047405585728171 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180814954914394 + * MP2 total energy = -75.646597627185145 + + Opposite-spin CCSD correlation energy = -0.144981631209099 + Same-spin CCSD correlation energy = -0.044842059776525 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189823690985623 + * CCSD total energy = -75.655606363256368 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.185948074811089 + SCF energy (wfn) = -75.465782672270734 + Reference energy (file100) = -75.465782672270748 + CCSD energy (file100) = -0.189823690985623 + Total CCSD energy (file100) = -75.655606363256368 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985716724408 + * CCSD(T) total energy = -75.657592079980773 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.57 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0114534888233027, 0.5237754580577424, + 0.0, -1.0179233973058595, 0.5167318946006422, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:45 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 + H 1.011453488823 0.523775458058 0.000000000000 1.007825032230 + H -1.017923397306 0.516731894601 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99214 B = 29.00728 C = 22.38188 [cm^-1] + Rotational constants: A = 2937730.43604 B = 869616.47567 C = 670991.86061 [MHz] + Nuclear repulsion = 14.148574696038480 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965780307E-02. + Reciprocal condition number of the overlap matrix is 2.9964830618E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49064861833531 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38422911720342 1.06420e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45958118209522 -7.53521e-02 9.28011e-03 ADIIS/DIIS + @RHF iter 3: -75.47384422157060 -1.42630e-02 8.89598e-04 ADIIS/DIIS + @RHF iter 4: -75.47409283562847 -2.48614e-04 8.75738e-05 DIIS + @RHF iter 5: -75.47409507005565 -2.23443e-06 1.11164e-05 DIIS + @RHF iter 6: -75.47409512070405 -5.06484e-08 2.05432e-06 DIIS + @RHF iter 7: -75.47409512273065 -2.02660e-09 2.94947e-07 DIIS + @RHF iter 8: -75.47409512277852 -4.78764e-11 4.48977e-08 DIIS + @RHF iter 9: -75.47409512277973 -1.20792e-12 5.49528e-09 DIIS + @RHF iter 10: -75.47409512277980 -7.10543e-14 8.96055e-10 DIIS + @RHF iter 11: -75.47409512277981 -1.42109e-14 5.92705e-11 DIIS + @RHF iter 12: -75.47409512277981 0.00000e+00 8.72200e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562281 3A -0.980319 + 4A -0.599457 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055500 + 9A 1.090890 10A 1.137139 11A 1.219702 + 12A 1.320463 13A 1.546542 14A 1.559884 + 15A 2.048664 16A 2.052989 17A 2.285669 + 18A 3.339145 19A 3.453108 20A 3.462677 + 21A 3.816164 22A 3.832307 23A 4.816666 + 24A 5.425788 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47409512277981 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485746960384802 + One-Electron Energy = -130.9128748263108548 + Two-Electron Energy = 41.2902050074925597 + Total Energy = -75.4740951227798149 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0001007 -0.0032086 -0.0031079 + Dipole Y : 0.0689519 0.5160160 0.5849678 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5849761 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:46 2023 +Module time: + user time = 4.95 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6450.01 seconds = 107.50 minutes + system time = 510.42 seconds = 8.51 minutes + total time = 2068 seconds = 34.47 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:46 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14857469603848 + SCF energy = -75.47409512277981 + One-electron energy = -130.91287482629454 + Two-electron energy = 41.29020500747621 + Reference energy = -75.47409512277986 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:46 2023 +Module time: + user time = 1.42 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6452.48 seconds = 107.54 minutes + system time = 510.73 seconds = 8.51 minutes + total time = 2068 seconds = 34.47 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148574696038480 + SCF energy (wfn) = -75.474095122779815 + Reference energy (file100) = -75.474095122779858 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809415433156045 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941543315605 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760549932169 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821292905606 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956718028785 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951893101743 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953550042259 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953281263404 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953199099411 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953213737186 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953209333670 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953210432312 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953210551773 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953210612156 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953210609304 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426387 + 1 0 -0.0058199657 + 3 2 -0.0033015295 + 2 14 -0.0028008454 + 3 5 0.0025473221 + 4 3 -0.0022299950 + 1 5 -0.0018483543 + 2 17 0.0018062506 + 3 0 0.0017523758 + 3 7 0.0016779292 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090581 + 3 3 2 2 -0.0371724569 + 3 4 2 3 -0.0281860179 + 4 3 3 2 -0.0281860179 + 2 2 6 6 -0.0258833796 + 2 2 5 5 -0.0226434486 + 2 4 6 3 -0.0185468812 + 4 2 3 6 -0.0185468812 + 3 3 9 9 -0.0182045398 + 2 3 6 2 -0.0177296391 + + SCF energy (wfn) = -75.474095122779815 + Reference energy (file100) = -75.474095122779858 + + Opposite-spin MP2 correlation energy = -0.133509320478946 + Same-spin MP2 correlation energy = -0.047432222836659 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941543315605 + * MP2 total energy = -75.655036666095455 + + Opposite-spin CCSD correlation energy = -0.145095333697300 + Same-spin CCSD correlation energy = -0.044857876912003 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953210609304 + * CCSD total energy = -75.664048333389161 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148574696038480 + SCF energy (wfn) = -75.474095122779815 + Reference energy (file100) = -75.474095122779858 + CCSD energy (file100) = -0.189953210609304 + Total CCSD energy (file100) = -75.664048333389161 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988134157129 + * CCSD(T) total energy = -75.666036467546292 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.52 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.018091221072416, 0.5167318946006422, + 0.0, -1.011285665056746, 0.5237754580577424, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:47 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 + H 1.018091221072 0.516731894601 0.000000000000 1.007825032230 + H -1.011285665057 0.523775458058 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99200 B = 29.00726 C = 22.38186 [cm^-1] + Rotational constants: A = 2937726.17582 B = 869615.78954 C = 670991.22986 [MHz] + Nuclear repulsion = 14.148574877513976 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965741385E-02. + Reciprocal condition number of the overlap matrix is 2.9964741961E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49064667534866 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38422742746478 1.06419e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45957955920039 -7.53521e-02 9.28012e-03 ADIIS/DIIS + @RHF iter 3: -75.47384261898318 -1.42631e-02 8.89599e-04 ADIIS/DIIS + @RHF iter 4: -75.47409123348085 -2.48614e-04 8.75739e-05 DIIS + @RHF iter 5: -75.47409346791989 -2.23444e-06 1.11165e-05 DIIS + @RHF iter 6: -75.47409351856950 -5.06496e-08 2.05434e-06 DIIS + @RHF iter 7: -75.47409352059637 -2.02687e-09 2.94949e-07 DIIS + @RHF iter 8: -75.47409352064420 -4.78337e-11 4.48977e-08 DIIS + @RHF iter 9: -75.47409352064531 -1.10845e-12 5.49538e-09 DIIS + @RHF iter 10: -75.47409352064540 -8.52651e-14 8.96129e-10 DIIS + @RHF iter 11: -75.47409352064540 0.00000e+00 5.94329e-11 DIIS + @RHF iter 12: -75.47409352064547 -7.10543e-14 8.82152e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562281 3A -0.980318 + 4A -0.599457 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055499 + 9A 1.090890 10A 1.137139 11A 1.219700 + 12A 1.320465 13A 1.546542 14A 1.559884 + 15A 2.048664 16A 2.052988 17A 2.285669 + 18A 3.339142 19A 3.453109 20A 3.462678 + 21A 3.816164 22A 3.832307 23A 4.816655 + 24A 5.425805 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47409352064547 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485748775139761 + One-Electron Energy = -130.9128722461024950 + Two-Electron Energy = 41.2902038479430473 + Total Energy = -75.4740935206454679 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0001407 0.0033751 0.0032344 + Dipole Y : 0.0689519 0.5160160 0.5849679 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5849769 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:47 2023 +Module time: + user time = 4.82 seconds = 0.08 minutes + system time = 0.40 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6466.64 seconds = 107.78 minutes + system time = 512.20 seconds = 8.54 minutes + total time = 2069 seconds = 34.48 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:48 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14857487751398 + SCF energy = -75.47409352064547 + One-electron energy = -130.91287224609010 + Two-electron energy = 41.29020384793068 + Reference energy = -75.47409352064544 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:48 2023 +Module time: + user time = 1.44 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6469.37 seconds = 107.82 minutes + system time = 512.52 seconds = 8.54 minutes + total time = 2070 seconds = 34.50 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148574877513976 + SCF energy (wfn) = -75.474093520645468 + Reference energy (file100) = -75.474093520645440 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809415491491879 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941549149188 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760555316408 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821299717865 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956725065805 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951900147385 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953557092727 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953288314516 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953206150077 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953220787839 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953216384299 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953217482940 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953217602404 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953217662788 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953217659937 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426324 + 1 0 -0.0058199571 + 3 2 -0.0033015296 + 2 14 -0.0028007964 + 3 5 0.0025473010 + 4 3 -0.0022299991 + 1 5 -0.0018483091 + 2 17 0.0018062205 + 3 0 0.0017523736 + 3 7 0.0016779274 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090583 + 3 3 2 2 -0.0371723364 + 3 4 2 3 -0.0281859425 + 4 3 3 2 -0.0281859425 + 2 2 6 6 -0.0258831976 + 2 2 5 5 -0.0226436108 + 2 4 6 3 -0.0185466107 + 4 2 3 6 -0.0185466107 + 3 3 9 9 -0.0182045280 + 2 3 6 2 -0.0177292305 + + SCF energy (wfn) = -75.474093520645468 + Reference energy (file100) = -75.474093520645440 + + Opposite-spin MP2 correlation energy = -0.133509326715803 + Same-spin MP2 correlation energy = -0.047432222433385 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941549149188 + * MP2 total energy = -75.655035069794621 + + Opposite-spin CCSD correlation energy = -0.145095342541675 + Same-spin CCSD correlation energy = -0.044857875118262 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953217659937 + * CCSD total energy = -75.664046738305373 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148574877513976 + SCF energy (wfn) = -75.474093520645468 + Reference energy (file100) = -75.474093520645440 + CCSD energy (file100) = -0.189953217659937 + Total CCSD energy (file100) = -75.664046738305373 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988135067737 + * CCSD(T) total energy = -75.666034873373107 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.55 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0147723549478593, 0.5204565919331857, + 0.0, -1.0146045311813028, 0.5134130284760855, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:49 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 + H 1.014772354948 0.520456591933 0.000000000000 1.007825032230 + H -1.014604531181 0.513413028476 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 99.25907 B = 29.00722 C = 22.44728 [cm^-1] + Rotational constants: A = 2975712.19660 B = 869614.49573 C = 672952.56511 [MHz] + Nuclear repulsion = 14.170422256995186 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2872816430E-02. + Reciprocal condition number of the overlap matrix is 2.9746262720E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48697808120723 -7.54870e+01 0.00000e+00 + @RHF iter 1: -75.37893636711320 1.08042e-01 2.22611e-02 ADIIS/DIIS + @RHF iter 2: -75.45446315525335 -7.55268e-02 9.28661e-03 ADIIS/DIIS + @RHF iter 3: -75.46873836512192 -1.42752e-02 8.89623e-04 ADIIS/DIIS + @RHF iter 4: -75.46898731031871 -2.48945e-04 8.78525e-05 DIIS + @RHF iter 5: -75.46898956246802 -2.25215e-06 1.11055e-05 DIIS + @RHF iter 6: -75.46898961304665 -5.05786e-08 2.05237e-06 DIIS + @RHF iter 7: -75.46898961507139 -2.02475e-09 2.95744e-07 DIIS + @RHF iter 8: -75.46898961511972 -4.83311e-11 4.51226e-08 DIIS + @RHF iter 9: -75.46898961512089 -1.16529e-12 5.51224e-09 DIIS + @RHF iter 10: -75.46898961512100 -1.13687e-13 8.97274e-10 DIIS + @RHF iter 11: -75.46898961512092 8.52651e-14 5.96896e-11 DIIS + @RHF iter 12: -75.46898961512099 -7.10543e-14 9.07723e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.489938 2A -1.562648 3A -0.982173 + 4A -0.599035 5A -0.534310 + + Virtual: + + 6A 0.228948 7A 0.275615 8A 1.055268 + 9A 1.090362 10A 1.138953 11A 1.218803 + 12A 1.321278 13A 1.547500 14A 1.559361 + 15A 2.052197 16A 2.057052 17A 2.285177 + 18A 3.338652 19A 3.450444 20A 3.467607 + 21A 3.819240 22A 3.831194 23A 4.820734 + 24A 5.442637 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46898961512099 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1704222569951863 + One-Electron Energy = -130.9426176430893918 + Two-Electron Energy = 41.3032057709732214 + Total Energy = -75.4689896151209894 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0006894 0.0000832 -0.0006061 + Dipole Y : 0.0700596 0.5127241 0.5827838 + Dipole Z : -0.0000000 0.0000000 -0.0000000 + Magnitude : 0.5827841 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:49 2023 +Module time: + user time = 5.12 seconds = 0.09 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6483.80 seconds = 108.06 minutes + system time = 514.02 seconds = 8.57 minutes + total time = 2071 seconds = 34.52 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:49 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.17042225699519 + SCF energy = -75.46898961512099 + One-electron energy = -130.94261764308521 + Two-electron energy = 41.30320577096897 + Reference energy = -75.46898961512106 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:49 2023 +Module time: + user time = 1.40 seconds = 0.02 minutes + system time = 0.17 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6486.24 seconds = 108.10 minutes + system time = 514.34 seconds = 8.57 minutes + total time = 2071 seconds = 34.52 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.170422256995186 + SCF energy (wfn) = -75.468989615120989 + Reference energy (file100) = -75.468989615121060 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808712557658849 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180871255765885 0.000e+00 0.000000 0.000000 0.000000 0.089142 + 1 -0.187691270341579 1.804e-02 0.002945 0.006532 0.006532 0.094414 + 2 -0.189748838786534 4.985e-03 0.003431 0.007388 0.007388 0.096628 + 3 -0.189884086433534 1.029e-03 0.003636 0.007845 0.007845 0.096974 + 4 -0.189879234389775 2.304e-04 0.003656 0.007862 0.007862 0.097021 + 5 -0.189880877190100 5.990e-05 0.003661 0.007870 0.007870 0.097024 + 6 -0.189880610747214 1.917e-05 0.003663 0.007869 0.007869 0.097022 + 7 -0.189880528588501 3.513e-06 0.003663 0.007869 0.007869 0.097022 + 8 -0.189880543160018 4.659e-07 0.003663 0.007869 0.007869 0.097022 + 9 -0.189880538799005 7.141e-08 0.003663 0.007869 0.007869 0.097022 + 10 -0.189880539890695 1.302e-08 0.003663 0.007869 0.007869 0.097022 + 11 -0.189880540010141 2.575e-09 0.003663 0.007869 0.007869 0.097022 + 12 -0.189880540070418 4.617e-10 0.003663 0.007869 0.007869 0.097022 + 13 -0.189880540067584 7.641e-11 0.003663 0.007869 0.007869 0.097022 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067387225 + 1 0 -0.0058237265 + 3 2 -0.0033068408 + 2 14 -0.0027820943 + 3 5 0.0025523158 + 4 3 -0.0022383644 + 1 5 -0.0018553269 + 2 17 0.0018078407 + 3 0 0.0017578361 + 3 7 0.0016689095 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437994855 + 3 3 2 2 -0.0372235023 + 3 4 2 3 -0.0282060120 + 4 3 3 2 -0.0282060120 + 2 2 6 6 -0.0258508562 + 2 2 5 5 -0.0226503111 + 2 4 6 3 -0.0184670330 + 4 2 3 6 -0.0184670330 + 3 3 9 9 -0.0181853162 + 2 3 6 2 -0.0176711615 + + SCF energy (wfn) = -75.468989615120989 + Reference energy (file100) = -75.468989615121060 + + Opposite-spin MP2 correlation energy = -0.133451497395437 + Same-spin MP2 correlation energy = -0.047419758370448 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180871255765885 + * MP2 total energy = -75.649860870886940 + + Opposite-spin CCSD correlation energy = -0.145029042209473 + Same-spin CCSD correlation energy = -0.044851497858111 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189880540067584 + * CCSD total energy = -75.658870155188637 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.170422256995186 + SCF energy (wfn) = -75.468989615120989 + Reference energy (file100) = -75.468989615121060 + CCSD energy (file100) = -0.189880540067584 + Total CCSD energy (file100) = -75.658870155188637 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985777516306 + * CCSD(T) total energy = -75.660855932704948 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.52 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0147723549478593, 0.5200507607251988, + 0.0, -1.0146045311813028, 0.5270943241822991, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:50 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 + H 1.014772354948 0.520050760725 0.000000000000 1.007825032230 + H -1.014604531181 0.527094324182 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 96.75797 B = 29.00724 C = 22.31684 [cm^-1] + Rotational constants: A = 2900730.98708 B = 869615.15477 C = 669041.92119 [MHz] + Nuclear repulsion = 14.126859068390212 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3057976277E-02. + Reciprocal condition number of the overlap matrix is 3.0181684802E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49426021690428 -7.54943e+01 0.00000e+00 + @RHF iter 1: -75.38945651899080 1.04804e-01 2.22029e-02 ADIIS/DIIS + @RHF iter 2: -75.46463554190768 -7.51790e-02 9.27373e-03 ADIIS/DIIS + @RHF iter 3: -75.47888672820643 -1.42512e-02 8.89573e-04 ADIIS/DIIS + @RHF iter 4: -75.47913501569978 -2.48287e-04 8.73009e-05 DIIS + @RHF iter 5: -75.47913723272552 -2.21703e-06 1.11270e-05 DIIS + @RHF iter 6: -75.47913728344110 -5.07156e-08 2.05593e-06 DIIS + @RHF iter 7: -75.47913728546924 -2.02813e-09 2.94166e-07 DIIS + @RHF iter 8: -75.47913728551686 -4.76206e-11 4.46746e-08 DIIS + @RHF iter 9: -75.47913728551801 -1.15108e-12 5.47824e-09 DIIS + @RHF iter 10: -75.47913728551792 8.52651e-14 8.95038e-10 DIIS + @RHF iter 11: -75.47913728551801 -8.52651e-14 5.96401e-11 DIIS + @RHF iter 12: -75.47913728551801 0.00000e+00 8.83716e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490096 2A -1.561912 3A -0.978473 + 4A -0.599876 5A -0.534013 + + Virtual: + + 6A 0.228616 7A 0.275757 8A 1.055728 + 9A 1.091416 10A 1.135325 11A 1.220584 + 12A 1.319675 13A 1.545574 14A 1.560404 + 15A 2.045182 16A 2.048964 17A 2.286153 + 18A 3.339572 19A 3.455725 20A 3.457798 + 21A 3.813112 22A 3.833378 23A 4.812605 + 24A 5.409232 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47913728551801 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1268590683902122 + One-Electron Energy = -130.8832529612928965 + Two-Electron Energy = 41.2772566073846860 + Total Energy = -75.4791372855179930 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0006484 0.0000832 0.0007317 + Dipole Y : 0.0678353 0.5193078 0.5871431 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5871436 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:51 2023 +Module time: + user time = 4.79 seconds = 0.08 minutes + system time = 0.32 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6500.18 seconds = 108.34 minutes + system time = 515.69 seconds = 8.59 minutes + total time = 2073 seconds = 34.55 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:51 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.12685906839021 + SCF energy = -75.47913728551801 + One-electron energy = -130.88325296128309 + Two-electron energy = 41.27725660737487 + Reference energy = -75.47913728551801 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:51 2023 +Module time: + user time = 1.45 seconds = 0.02 minutes + system time = 0.17 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6502.70 seconds = 108.38 minutes + system time = 515.98 seconds = 8.60 minutes + total time = 2073 seconds = 34.55 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.126859068390212 + SCF energy (wfn) = -75.479137285518007 + Reference energy (file100) = -75.479137285518007 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810119274698941 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181011927469894 0.000e+00 0.000000 0.000000 0.000000 0.089185 + 1 -0.187829880538477 1.806e-02 0.002944 0.006537 0.006537 0.094452 + 2 -0.189893802704665 4.994e-03 0.003428 0.007393 0.007393 0.096668 + 3 -0.190029408665380 1.030e-03 0.003634 0.007851 0.007851 0.097015 + 4 -0.190024611229224 2.309e-04 0.003654 0.007868 0.007868 0.097061 + 5 -0.190026282379290 5.995e-05 0.003659 0.007876 0.007876 0.097064 + 6 -0.190026011316893 1.918e-05 0.003660 0.007875 0.007875 0.097063 + 7 -0.190025929146410 3.529e-06 0.003660 0.007875 0.007875 0.097063 + 8 -0.190025943849296 4.684e-07 0.003660 0.007875 0.007875 0.097063 + 9 -0.190025939402994 7.161e-08 0.003660 0.007875 0.007875 0.097063 + 10 -0.190025940508679 1.302e-08 0.003660 0.007875 0.007875 0.097063 + 11 -0.190025940628166 2.577e-09 0.003660 0.007875 0.007875 0.097063 + 12 -0.190025940688659 4.632e-10 0.003660 0.007875 0.007875 0.097063 + 13 -0.190025940685790 7.684e-11 0.003660 0.007875 0.007875 0.097063 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067464667 + 1 0 -0.0058161511 + 3 2 -0.0032962340 + 2 14 -0.0028192378 + 3 5 0.0025420410 + 4 3 -0.0022217382 + 1 5 -0.0018413308 + 2 17 0.0018044334 + 3 0 0.0017466121 + 3 7 0.0016868896 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438186595 + 3 3 2 2 -0.0371211431 + 3 4 2 3 -0.0281658007 + 4 3 3 2 -0.0281658007 + 2 2 6 6 -0.0259127940 + 2 2 5 5 -0.0226370009 + 2 4 6 3 -0.0186233040 + 4 2 3 6 -0.0186233040 + 3 3 9 9 -0.0182228427 + 2 3 6 2 -0.0177842992 + + SCF energy (wfn) = -75.479137285518007 + Reference energy (file100) = -75.479137285518007 + + Opposite-spin MP2 correlation energy = -0.133567170813348 + Same-spin MP2 correlation energy = -0.047444756656546 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181011927469894 + * MP2 total energy = -75.660149212987903 + + Opposite-spin CCSD correlation energy = -0.145161634658794 + Same-spin CCSD correlation energy = -0.044864306026996 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190025940685790 + * CCSD total energy = -75.669163226203793 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.126859068390212 + SCF energy (wfn) = -75.479137285518007 + Reference energy (file100) = -75.479137285518007 + CCSD energy (file100) = -0.190025940685790 + Total CCSD energy (file100) = -75.669163226203793 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990503537093 + * CCSD(T) total energy = -75.671153729740894 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.46 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0147723549478593, + 0.5237754580577424, -0.0033188661245566312, -1.0146045311813028, 0.5167318946006422, + -0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:52 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 + H 1.014772354948 0.523775458058 -0.003318866125 1.007825032230 + H -1.014604531181 0.516731894601 -0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99272 B = 29.00721 C = 22.38187 [cm^-1] + Rotational constants: A = 2937747.94571 B = 869614.41167 C = 670991.54523 [MHz] + Nuclear repulsion = 14.148592862307407 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965588347E-02. + Reciprocal condition number of the overlap matrix is 2.9964387838E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49063982881211 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38421977968406 1.06420e-01 2.22320e-02 ADIIS/DIIS + @RHF iter 2: -75.45957218629269 -7.53524e-02 9.28014e-03 ADIIS/DIIS + @RHF iter 3: -75.47383529656540 -1.42631e-02 8.89601e-04 ADIIS/DIIS + @RHF iter 4: -75.47408391221219 -2.48616e-04 8.75744e-05 DIIS + @RHF iter 5: -75.47408614668942 -2.23448e-06 1.11167e-05 DIIS + @RHF iter 6: -75.47408619734126 -5.06518e-08 2.05439e-06 DIIS + @RHF iter 7: -75.47408619936809 -2.02682e-09 2.94955e-07 DIIS + @RHF iter 8: -75.47408619941596 -4.78764e-11 4.48978e-08 DIIS + @RHF iter 9: -75.47408619941721 -1.25056e-12 5.49560e-09 DIIS + @RHF iter 10: -75.47408619941719 2.84217e-14 8.96275e-10 DIIS + @RHF iter 11: -75.47408619941730 -1.13687e-13 5.97599e-11 DIIS + @RHF iter 12: -75.47408619941730 0.00000e+00 9.01621e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562281 3A -0.980318 + 4A -0.599457 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055498 + 9A 1.090889 10A 1.137139 11A 1.219697 + 12A 1.320469 13A 1.546543 14A 1.559884 + 15A 2.048665 16A 2.052991 17A 2.285669 + 18A 3.339134 19A 3.453107 20A 3.462685 + 21A 3.816166 22A 3.832306 23A 4.816636 + 24A 5.425851 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47408619941730 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485928623074066 + One-Electron Energy = -130.9128910774838914 + Two-Electron Energy = 41.2902120157591881 + Total Energy = -75.4740861994172860 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0006889 0.0000832 -0.0006057 + Dipole Y : 0.0689484 0.5160160 0.5849644 + Dipole Z : -0.0004399 -0.0032918 -0.0037317 + Magnitude : 0.5849766 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:52 2023 +Module time: + user time = 4.75 seconds = 0.08 minutes + system time = 0.34 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6516.15 seconds = 108.60 minutes + system time = 517.34 seconds = 8.62 minutes + total time = 2074 seconds = 34.57 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39651 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:52 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14859286230741 + SCF energy = -75.47408619941730 + One-electron energy = -130.91289107747900 + Two-electron energy = 41.29021201575438 + Reference energy = -75.47408619941721 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:52 2023 +Module time: + user time = 1.40 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6518.61 seconds = 108.64 minutes + system time = 517.65 seconds = 8.63 minutes + total time = 2074 seconds = 34.57 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148592862307407 + SCF energy (wfn) = -75.474086199417300 + Reference energy (file100) = -75.474086199417215 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809415039617724 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941503961772 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760510060704 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821254759386 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956680413665 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951855490468 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953512434032 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953243658985 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953161493652 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953176131335 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953171727781 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953172826418 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953172945887 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953173006274 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953173003422 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426166 + 1 0 -0.0058199428 + 3 2 -0.0033015341 + 2 14 -0.0028006830 + 3 5 0.0025472627 + 4 3 -0.0022300141 + 1 5 -0.0018482241 + 2 17 0.0018061614 + 3 0 0.0017523738 + 3 7 0.0016779164 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090510 + 3 3 2 2 -0.0371721358 + 3 4 2 3 -0.0281858073 + 4 3 3 2 -0.0281858073 + 2 2 6 6 -0.0258828072 + 2 2 5 5 -0.0226439419 + 2 4 6 3 -0.0185460046 + 4 2 3 6 -0.0185460046 + 3 3 9 9 -0.0182044891 + 2 3 6 2 -0.0177283646 + + SCF energy (wfn) = -75.474086199417300 + Reference energy (file100) = -75.474086199417215 + + Opposite-spin MP2 correlation energy = -0.133509292449758 + Same-spin MP2 correlation energy = -0.047432211512014 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941503961772 + * MP2 total energy = -75.655027703378991 + + Opposite-spin CCSD correlation energy = -0.145095306667565 + Same-spin CCSD correlation energy = -0.044857866335858 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953173003422 + * CCSD total energy = -75.664039372420632 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148592862307407 + SCF energy (wfn) = -75.474086199417300 + Reference energy (file100) = -75.474086199417215 + CCSD energy (file100) = -0.189953173003422 + Total CCSD energy (file100) = -75.664039372420632 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988134984440 + * CCSD(T) total energy = -75.666027507405076 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.45 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0147723549478593, + 0.5167318946006422, 0.0033188661245566312, -1.0146045311813028, 0.5237754580577424, + 0.0033188661245566312], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:53 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 + H 1.014772354948 0.516731894601 0.003318866125 1.007825032230 + H -1.014604531181 0.523775458058 0.003318866125 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99241 B = 29.00724 C = 22.38187 [cm^-1] + Rotational constants: A = 2937738.60176 B = 869615.23043 C = 670991.54523 [MHz] + Nuclear repulsion = 14.148584262580044 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965670416E-02. + Reciprocal condition number of the overlap matrix is 2.9964577406E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49064354836928 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38422382020261 1.06420e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45957608013498 -7.53523e-02 9.28013e-03 ADIIS/DIIS + @RHF iter 3: -75.47383916155549 -1.42631e-02 8.89600e-04 ADIIS/DIIS + @RHF iter 4: -75.47408777655099 -2.48615e-04 8.75741e-05 DIIS + @RHF iter 5: -75.47409001100725 -2.23446e-06 1.11166e-05 DIIS + @RHF iter 6: -75.47409006165779 -5.06505e-08 2.05436e-06 DIIS + @RHF iter 7: -75.47409006368454 -2.02675e-09 2.94952e-07 DIIS + @RHF iter 8: -75.47409006373243 -4.78906e-11 4.48977e-08 DIIS + @RHF iter 9: -75.47409006373358 -1.15108e-12 5.49547e-09 DIIS + @RHF iter 10: -75.47409006373360 -1.42109e-14 8.96189e-10 DIIS + @RHF iter 11: -75.47409006373366 -5.68434e-14 5.95660e-11 DIIS + @RHF iter 12: -75.47409006373363 2.84217e-14 8.90241e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562281 3A -0.980318 + 4A -0.599457 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055498 + 9A 1.090890 10A 1.137139 11A 1.219699 + 12A 1.320466 13A 1.546543 14A 1.559884 + 15A 2.048665 16A 2.052990 17A 2.285669 + 18A 3.339139 19A 3.453108 20A 3.462682 + 21A 3.816165 22A 3.832306 23A 4.816647 + 24A 5.425825 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47409006373363 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485842625800444 + One-Electron Energy = -130.9128827319413233 + Two-Electron Energy = 41.2902084056276522 + Total Energy = -75.4740900637336267 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0006490 0.0000832 0.0007322 + Dipole Y : 0.0689482 0.5160160 0.5849642 + Dipole Z : 0.0004399 0.0032918 0.0037317 + Magnitude : 0.5849765 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:54 2023 +Module time: + user time = 4.83 seconds = 0.08 minutes + system time = 0.35 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6532.47 seconds = 108.87 minutes + system time = 519.02 seconds = 8.65 minutes + total time = 2076 seconds = 34.60 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39651 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:54 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14858426258004 + SCF energy = -75.47409006373363 + One-electron energy = -130.91288273193200 + Two-electron energy = 41.29020840561834 + Reference energy = -75.47409006373363 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:54 2023 +Module time: + user time = 1.94 seconds = 0.03 minutes + system time = 0.24 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6535.49 seconds = 108.92 minutes + system time = 519.40 seconds = 8.66 minutes + total time = 2076 seconds = 34.60 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148584262580044 + SCF energy (wfn) = -75.474090063733627 + Reference energy (file100) = -75.474090063733627 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809415240726675 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941524072668 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760530310981 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821274528551 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956699983618 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951875060642 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953532003904 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953263227199 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953181062397 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953195700121 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953191296579 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953192395218 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953192514684 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953192575069 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953192572218 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426256 + 1 0 -0.0058199516 + 3 2 -0.0033015319 + 2 14 -0.0028007486 + 3 5 0.0025472859 + 4 3 -0.0022300060 + 1 5 -0.0018482753 + 2 17 0.0018061967 + 3 0 0.0017523742 + 3 7 0.0016779221 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090544 + 3 3 2 2 -0.0371722599 + 3 4 2 3 -0.0281858895 + 4 3 3 2 -0.0281858895 + 2 2 6 6 -0.0258830362 + 2 2 5 5 -0.0226437458 + 2 4 6 3 -0.0185463573 + 4 2 3 6 -0.0185463573 + 3 3 9 9 -0.0182045104 + 2 3 6 2 -0.0177288738 + + SCF energy (wfn) = -75.474090063733627 + Reference energy (file100) = -75.474090063733627 + + Opposite-spin MP2 correlation energy = -0.133509307268713 + Same-spin MP2 correlation energy = -0.047432216803955 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941524072668 + * MP2 total energy = -75.655031587806292 + + Opposite-spin CCSD correlation energy = -0.145095321631297 + Same-spin CCSD correlation energy = -0.044857870940921 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953192572218 + * CCSD total energy = -75.664043256305845 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148584262580044 + SCF energy (wfn) = -75.474090063733627 + Reference energy (file100) = -75.474090063733627 + CCSD energy (file100) = -0.189953192572218 + Total CCSD energy (file100) = -75.664043256305845 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988134807451 + * CCSD(T) total energy = -75.666031391113293 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.59 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0182941366764096, 0.5237754580577424, + 0.0, -1.018126312909853, 0.5167318946006422, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:55 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.018294136676 0.523775458058 0.000000000000 1.007825032230 + H -1.018126312910 0.516731894601 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99669 B = 28.80691 C = 22.26263 [cm^-1] + Rotational constants: A = 2937866.97924 B = 863609.32701 C = 667416.84556 [MHz] + Nuclear repulsion = 14.111486635547850 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3046963438E-02. + Reciprocal condition number of the overlap matrix is 3.0180292341E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49596907326708 -7.54960e+01 0.00000e+00 + @RHF iter 1: -75.39274763091706 1.03221e-01 2.21813e-02 ADIIS/DIIS + @RHF iter 2: -75.46778649351474 -7.50389e-02 9.27038e-03 ADIIS/DIIS + @RHF iter 3: -75.48203459106468 -1.42481e-02 8.88895e-04 ADIIS/DIIS + @RHF iter 4: -75.48228276271622 -2.48172e-04 8.75188e-05 DIIS + @RHF iter 5: -75.48228499202094 -2.22930e-06 1.11109e-05 DIIS + @RHF iter 6: -75.48228504241045 -5.03895e-08 2.03908e-06 DIIS + @RHF iter 7: -75.48228504439086 -1.98041e-09 2.91483e-07 DIIS + @RHF iter 8: -75.48228504443749 -4.66258e-11 4.46277e-08 DIIS + @RHF iter 9: -75.48228504443868 -1.19371e-12 5.47318e-09 DIIS + @RHF iter 10: -75.48228504443868 0.00000e+00 8.93279e-10 DIIS + @RHF iter 11: -75.48228504443867 1.42109e-14 6.01444e-11 DIIS + @RHF iter 12: -75.48228504443867 0.00000e+00 8.95857e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490020 2A -1.560584 3A -0.979373 + 4A -0.598785 5A -0.533835 + + Virtual: + + 6A 0.228733 7A 0.275616 8A 1.056496 + 9A 1.091947 10A 1.137587 11A 1.215772 + 12A 1.319022 13A 1.546679 14A 1.558413 + 15A 2.047965 16A 2.051814 17A 2.282155 + 18A 3.335540 19A 3.449766 20A 3.461188 + 21A 3.814960 22A 3.828710 23A 4.804847 + 24A 5.409896 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.48228504443867 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1114866355478501 + One-Electron Energy = -130.8623473694128734 + Two-Electron Energy = 41.2685756894263633 + Total Energy = -75.4822850444386688 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0006824 0.0000832 -0.0005991 + Dipole Y : 0.0683165 0.5160160 0.5843325 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5843328 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:55 2023 +Module time: + user time = 4.93 seconds = 0.08 minutes + system time = 0.38 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6549.64 seconds = 109.16 minutes + system time = 520.85 seconds = 8.68 minutes + total time = 2077 seconds = 34.62 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:55 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.11148663554785 + SCF energy = -75.48228504443867 + One-electron energy = -130.86234736940801 + Two-electron energy = 41.26857568942155 + Reference energy = -75.48228504443861 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:55 2023 +Module time: + user time = 1.65 seconds = 0.03 minutes + system time = 0.21 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6552.42 seconds = 109.21 minutes + system time = 521.18 seconds = 8.69 minutes + total time = 2077 seconds = 34.62 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.111486635547850 + SCF energy (wfn) = -75.482285044438669 + Reference energy (file100) = -75.482285044438612 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810674948719233 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181067494871923 0.000e+00 0.000000 0.000000 0.000000 0.089207 + 1 -0.187884260179697 1.806e-02 0.002941 0.006530 0.006530 0.094473 + 2 -0.189949827777833 4.998e-03 0.003426 0.007385 0.007385 0.096691 + 3 -0.190085498517601 1.031e-03 0.003631 0.007842 0.007842 0.097038 + 4 -0.190080733580544 2.308e-04 0.003651 0.007859 0.007859 0.097084 + 5 -0.190082409533728 5.990e-05 0.003657 0.007868 0.007868 0.097087 + 6 -0.190082137975233 1.921e-05 0.003658 0.007867 0.007867 0.097086 + 7 -0.190082055919640 3.541e-06 0.003658 0.007866 0.007866 0.097086 + 8 -0.190082070722362 4.703e-07 0.003658 0.007866 0.007866 0.097086 + 9 -0.190082066274719 7.187e-08 0.003658 0.007866 0.007866 0.097086 + 10 -0.190082067385453 1.308e-08 0.003658 0.007866 0.007866 0.097086 + 11 -0.190082067505141 2.587e-09 0.003658 0.007866 0.007866 0.097086 + 12 -0.190082067565720 4.645e-10 0.003658 0.007866 0.007866 0.097086 + 13 -0.190082067562830 7.713e-11 0.003658 0.007866 0.007866 0.097086 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067378454 + 1 0 -0.0058237817 + 3 2 -0.0032730572 + 2 14 -0.0028125000 + 3 5 0.0025509257 + 4 3 -0.0022181545 + 1 5 -0.0018656983 + 2 17 0.0018049874 + 3 0 0.0017327333 + 3 7 0.0016825740 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438557799 + 3 3 2 2 -0.0372128102 + 3 4 2 3 -0.0282204732 + 4 3 3 2 -0.0282204732 + 2 2 6 6 -0.0259036929 + 2 2 5 5 -0.0227026361 + 2 4 6 3 -0.0186251395 + 4 2 3 6 -0.0186251395 + 3 3 9 9 -0.0181571151 + 2 3 6 2 -0.0177989209 + + SCF energy (wfn) = -75.482285044438669 + Reference energy (file100) = -75.482285044438612 + + Opposite-spin MP2 correlation energy = -0.133608791605597 + Same-spin MP2 correlation energy = -0.047458703266326 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181067494871923 + * MP2 total energy = -75.663352539310537 + + Opposite-spin CCSD correlation energy = -0.145208528733156 + Same-spin CCSD correlation energy = -0.044873538829674 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190082067562830 + * CCSD total energy = -75.672367112001439 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.111486635547850 + SCF energy (wfn) = -75.482285044438669 + Reference energy (file100) = -75.482285044438612 + CCSD energy (file100) = -0.190082067562830 + Total CCSD energy (file100) = -75.672367112001439 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990553256767 + * CCSD(T) total energy = -75.674357665258214 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.51 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0112505732193091, 0.5167318946006422, + 0.0, -1.0110827494527526, 0.5237754580577424, 0.0], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:56 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: Cs + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.011250573219 0.516731894601 0.000000000000 1.007825032230 + H -1.011082749453 0.523775458058 0.000000000000 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99642 B = 29.20965 C = 22.50239 [cm^-1] + Rotational constants: A = 2937858.62633 B = 875683.18336 C = 674604.74345 [MHz] + Nuclear repulsion = 14.185995441280330 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2883986298E-02. + Reciprocal condition number of the overlap matrix is 2.9748400650E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48518981763715 -7.54852e+01 0.00000e+00 + @RHF iter 1: -75.37556297710979 1.09627e-01 2.22831e-02 ADIIS/DIIS + @RHF iter 2: -75.45123190744908 -7.56689e-02 9.28999e-03 ADIIS/DIIS + @RHF iter 3: -75.46551027493528 -1.42784e-02 8.90313e-04 ADIIS/DIIS + @RHF iter 4: -75.46575934079320 -2.49066e-04 8.76359e-05 DIIS + @RHF iter 5: -75.46576158087387 -2.24008e-06 1.11234e-05 DIIS + @RHF iter 6: -75.46576163179799 -5.09241e-08 2.06939e-06 DIIS + @RHF iter 7: -75.46576163387097 -2.07298e-09 2.98294e-07 DIIS + @RHF iter 8: -75.46576163392010 -4.91269e-11 4.51480e-08 DIIS + @RHF iter 9: -75.46576163392120 -1.10845e-12 5.51619e-09 DIIS + @RHF iter 10: -75.46576163392136 -1.56319e-13 8.98726e-10 DIIS + @RHF iter 11: -75.46576163392135 1.42109e-14 5.92069e-11 DIIS + @RHF iter 12: -75.46576163392137 -2.84217e-14 8.95849e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490017 2A -1.563986 3A -0.981268 + 4A -0.600129 5A -0.534489 + + Virtual: + + 6A 0.228830 7A 0.275755 8A 1.054492 + 9A 1.089827 10A 1.136691 11A 1.223631 + 12A 1.321928 13A 1.546420 14A 1.561359 + 15A 2.049388 16A 2.054191 17A 2.289185 + 18A 3.342727 19A 3.456442 20A 3.464171 + 21A 3.817387 22A 3.835852 23A 4.828597 + 24A 5.442108 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46576163392137 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1859954412803297 + One-Electron Energy = -130.9637374316836542 + Two-Electron Energy = 41.3119803564819605 + Total Energy = -75.4657616339213746 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0006554 0.0000832 0.0007386 + Dipole Y : 0.0695944 0.5160160 0.5856104 + Dipole Z : 0.0000000 0.0000000 0.0000000 + Magnitude : 0.5856108 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:57 2023 +Module time: + user time = 4.83 seconds = 0.08 minutes + system time = 0.38 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6565.99 seconds = 109.43 minutes + system time = 522.60 seconds = 8.71 minutes + total time = 2079 seconds = 34.65 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 22139 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:57 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.18599544128033 + SCF energy = -75.46576163392137 + One-electron energy = -130.96373743167470 + Two-electron energy = 41.31198035647299 + Reference energy = -75.46576163392139 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:57 2023 +Module time: + user time = 1.70 seconds = 0.03 minutes + system time = 0.21 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6568.76 seconds = 109.48 minutes + system time = 522.93 seconds = 8.72 minutes + total time = 2079 seconds = 34.65 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.185995441280330 + SCF energy (wfn) = -75.465761633921375 + Reference energy (file100) = -75.465761633921389 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808148500554620 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180814850055462 0.000e+00 0.000000 0.000000 0.000000 0.089120 + 1 -0.187636048037611 1.804e-02 0.002948 0.006539 0.006539 0.094393 + 2 -0.189691986290359 4.981e-03 0.003433 0.007396 0.007396 0.096605 + 3 -0.189827170057810 1.028e-03 0.003639 0.007853 0.007853 0.096951 + 4 -0.189822285258023 2.305e-04 0.003659 0.007870 0.007870 0.096997 + 5 -0.189823923219850 5.996e-05 0.003664 0.007878 0.007878 0.097000 + 6 -0.189823657276648 1.914e-05 0.003665 0.007877 0.007877 0.096999 + 7 -0.189823575006226 3.502e-06 0.003665 0.007877 0.007877 0.096999 + 8 -0.189823589477715 4.640e-07 0.003665 0.007877 0.007877 0.096999 + 9 -0.189823585117818 7.115e-08 0.003665 0.007877 0.007877 0.096999 + 10 -0.189823586204550 1.296e-08 0.003665 0.007877 0.007877 0.096999 + 11 -0.189823586323799 2.565e-09 0.003665 0.007877 0.007877 0.096999 + 12 -0.189823586383991 4.605e-10 0.003665 0.007877 0.007877 0.096999 + 13 -0.189823586381175 7.613e-11 0.003665 0.007877 0.007877 0.096999 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067474093 + 1 0 -0.0058161753 + 3 2 -0.0033296609 + 2 14 -0.0027889233 + 3 5 0.0025440383 + 4 3 -0.0022419528 + 1 5 -0.0018307650 + 2 17 0.0018072330 + 3 0 0.0017721138 + 3 7 0.0016730705 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437624520 + 3 3 2 2 -0.0371303681 + 3 4 2 3 -0.0281508695 + 4 3 3 2 -0.0281508695 + 2 2 6 6 -0.0258609504 + 2 2 5 5 -0.0225839326 + 2 4 6 3 -0.0184669359 + 4 2 3 6 -0.0184669359 + 3 3 9 9 -0.0182512872 + 2 3 6 2 -0.0176576377 + + SCF energy (wfn) = -75.465761633921375 + Reference energy (file100) = -75.465761633921389 + + Opposite-spin MP2 correlation energy = -0.133409284402704 + Same-spin MP2 correlation energy = -0.047405565652758 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180814850055462 + * MP2 total energy = -75.646576483976844 + + Opposite-spin CCSD correlation energy = -0.144981542588209 + Same-spin CCSD correlation energy = -0.044842043792966 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189823586381175 + * CCSD total energy = -75.655585220302569 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.185995441280330 + SCF energy (wfn) = -75.465761633921375 + Reference energy (file100) = -75.465761633921389 + CCSD energy (file100) = -0.189823586381175 + Total CCSD energy (file100) = -75.655585220302569 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985714256856 + * CCSD(T) total energy = -75.657570934559416 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.53 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0114534888233027, 0.5202536763291923, + 0.00352178172855016, -1.0179233973058595, 0.5202536763291923, -0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:58 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 + H 1.011453488823 0.520253676329 0.003521781729 1.007825032230 + H -1.017923397306 0.520253676329 -0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99647 B = 29.00690 C = 22.38188 [cm^-1] + Rotational constants: A = 2937860.28384 B = 869605.09832 C = 670991.86061 [MHz] + Nuclear repulsion = 14.148694200812486 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2964639950E-02. + Reciprocal condition number of the overlap matrix is 2.9962196533E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49059692971267 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38417296841222 1.06424e-01 2.22322e-02 ADIIS/DIIS + @RHF iter 2: -75.45952707155941 -7.53541e-02 9.28025e-03 ADIIS/DIIS + @RHF iter 3: -75.47379051197400 -1.42634e-02 8.89612e-04 ADIIS/DIIS + @RHF iter 4: -75.47403913508323 -2.48623e-04 8.75774e-05 DIIS + @RHF iter 5: -75.47404136980215 -2.23472e-06 1.11180e-05 DIIS + @RHF iter 6: -75.47404142046922 -5.06671e-08 2.05471e-06 DIIS + @RHF iter 7: -75.47404142249695 -2.02773e-09 2.94992e-07 DIIS + @RHF iter 8: -75.47404142254487 -4.79190e-11 4.48980e-08 DIIS + @RHF iter 9: -75.47404142254608 -1.20792e-12 5.49709e-09 DIIS + @RHF iter 10: -75.47404142254611 -2.84217e-14 8.97269e-10 DIIS + @RHF iter 11: -75.47404142254605 5.68434e-14 6.19311e-11 DIIS + @RHF iter 12: -75.47404142254604 1.42109e-14 1.00917e-11 DIIS + @RHF iter 13: -75.47404142254605 -1.42109e-14 2.47683e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490018 2A -1.562285 3A -0.980319 + 4A -0.599457 5A -0.534162 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055489 + 9A 1.090885 10A 1.137142 11A 1.219673 + 12A 1.320493 13A 1.546550 14A 1.559885 + 15A 2.048674 16A 2.053003 17A 2.285671 + 18A 3.339084 19A 3.453097 20A 3.462727 + 21A 3.816178 22A 3.832299 23A 4.816504 + 24A 5.426149 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47404142254605 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1486942008124856 + One-Electron Energy = -130.9129907981914585 + Two-Electron Energy = 41.2902551748329216 + Total Energy = -75.4740414225460512 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0007697 -0.0032086 -0.0024390 + Dipole Y : 0.0689560 0.5160160 0.5849720 + Dipole Z : 0.0000042 -0.0000000 0.0000042 + Magnitude : 0.5849770 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:58 2023 +Module time: + user time = 4.87 seconds = 0.08 minutes + system time = 0.44 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6582.72 seconds = 109.71 minutes + system time = 524.38 seconds = 8.74 minutes + total time = 2080 seconds = 34.67 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:58 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14869420081249 + SCF energy = -75.47404142254605 + One-electron energy = -130.91299079816133 + Two-electron energy = 41.29025517480278 + Reference energy = -75.47404142254607 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:35:58 2023 +Module time: + user time = 1.74 seconds = 0.03 minutes + system time = 0.22 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6585.54 seconds = 109.76 minutes + system time = 524.72 seconds = 8.75 minutes + total time = 2080 seconds = 34.67 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148694200812486 + SCF energy (wfn) = -75.474041422546051 + Reference energy (file100) = -75.474041422546065 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809412638527937 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941263852794 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760268532373 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821018191500 4.990e-03 0.003430 0.007391 0.007391 0.096648 + 3 -0.189956446083000 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951621152880 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953278097594 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953009341784 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952927170406 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952941807619 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952937403933 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952938502543 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952938622044 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952938682449 4.626e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952938679599 7.665e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067425134 + 1 0 -0.0058198428 + 3 2 -0.0033015591 + 2 14 -0.0027999347 + 3 5 0.0025469993 + 4 3 -0.0022301074 + 1 5 -0.0018476433 + 2 17 0.0018057608 + 3 0 0.0017523697 + 3 7 0.0016778508 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090104 + 3 3 2 2 -0.0371707329 + 3 4 2 3 -0.0281848749 + 4 3 3 2 -0.0281848749 + 2 2 6 6 -0.0258801987 + 2 2 5 5 -0.0226461719 + 2 4 6 3 -0.0185419826 + 4 2 3 6 -0.0185419826 + 3 3 9 9 -0.0182042433 + 2 3 6 2 -0.0177225676 + + SCF energy (wfn) = -75.474041422546051 + Reference energy (file100) = -75.474041422546065 + + Opposite-spin MP2 correlation energy = -0.133509114553366 + Same-spin MP2 correlation energy = -0.047432149299428 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941263852794 + * MP2 total energy = -75.654982686398853 + + Opposite-spin CCSD correlation energy = -0.145095125760025 + Same-spin CCSD correlation energy = -0.044857812919574 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952938679599 + * CCSD total energy = -75.663994361225662 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148694200812486 + SCF energy (wfn) = -75.474041422546051 + Reference energy (file100) = -75.474041422546065 + CCSD energy (file100) = -0.189952938679599 + Total CCSD energy (file100) = -75.663994361225662 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988136616693 + * CCSD(T) total energy = -75.665982497842350 + + + Psi4 stopped on: Friday, 13 October 2023 01:35PM + Psi4 wall time for execution: 0:00:01.54 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.018091221072416, 0.5202536763291923, + -0.00352178172855016, -1.011285665056746, 0.5202536763291923, 0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:35:59 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 + H 1.018091221072 0.520253676329 -0.003521781729 1.007825032230 + H -1.011285665057 0.520253676329 0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99664 B = 29.00685 C = 22.38186 [cm^-1] + Rotational constants: A = 2937865.36755 B = 869603.59350 C = 670991.22986 [MHz] + Nuclear repulsion = 14.148702982220440 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2964518989E-02. + Reciprocal condition number of the overlap matrix is 2.9961918372E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49059126700428 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38416723798416 1.06424e-01 2.22322e-02 ADIIS/DIIS + @RHF iter 2: -75.45952155465338 -7.53543e-02 9.28026e-03 ADIIS/DIIS + @RHF iter 3: -75.47378504422836 -1.42635e-02 8.89613e-04 ADIIS/DIIS + @RHF iter 4: -75.47403366842879 -2.48624e-04 8.75778e-05 DIIS + @RHF iter 5: -75.47403590318065 -2.23475e-06 1.11182e-05 DIIS + @RHF iter 6: -75.47403595385026 -5.06696e-08 2.05476e-06 DIIS + @RHF iter 7: -75.47403595587815 -2.02789e-09 2.94998e-07 DIIS + @RHF iter 8: -75.47403595592607 -4.79190e-11 4.48980e-08 DIIS + @RHF iter 9: -75.47403595592729 -1.22213e-12 5.49733e-09 DIIS + @RHF iter 10: -75.47403595592729 0.00000e+00 8.97429e-10 DIIS + @RHF iter 11: -75.47403595592726 2.84217e-14 6.22758e-11 DIIS + @RHF iter 12: -75.47403595592728 -1.42109e-14 1.02357e-11 DIIS + @RHF iter 13: -75.47403595592722 5.68434e-14 2.52173e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490018 2A -1.562286 3A -0.980319 + 4A -0.599457 5A -0.534162 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055487 + 9A 1.090885 10A 1.137142 11A 1.219669 + 12A 1.320497 13A 1.546550 14A 1.559885 + 15A 2.048674 16A 2.053004 17A 2.285672 + 18A 3.339076 19A 3.453097 20A 3.462732 + 21A 3.816179 22A 3.832299 23A 4.816482 + 24A 5.426191 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47403595592722 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1487029822204402 + One-Electron Energy = -130.9129965635820554 + Two-Electron Energy = 41.2902576254343927 + Total Energy = -75.4740359559272207 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0008096 0.0033751 0.0025655 + Dipole Y : 0.0689563 0.5160160 0.5849722 + Dipole Z : 0.0000044 0.0000000 0.0000044 + Magnitude : 0.5849779 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:00 2023 +Module time: + user time = 4.93 seconds = 0.08 minutes + system time = 0.39 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6599.55 seconds = 109.99 minutes + system time = 526.15 seconds = 8.77 minutes + total time = 2082 seconds = 34.70 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:00 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14870298222044 + SCF energy = -75.47403595592722 + One-electron energy = -130.91299656355085 + Two-electron energy = 41.29025762540311 + Reference energy = -75.47403595592729 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:00 2023 +Module time: + user time = 1.42 seconds = 0.02 minutes + system time = 0.17 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6602.07 seconds = 110.03 minutes + system time = 526.45 seconds = 8.77 minutes + total time = 2082 seconds = 34.70 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148702982220440 + SCF energy (wfn) = -75.474035955927221 + Reference energy (file100) = -75.474035955927292 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809412495761031 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941249576103 0.000e+00 0.000000 0.000000 0.000000 0.089163 + 1 -0.187760253666959 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821005235239 4.990e-03 0.003430 0.007391 0.007391 0.096648 + 3 -0.189956433550717 1.029e-03 0.003635 0.007848 0.007848 0.096994 + 4 -0.189951608628997 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953265578840 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189952996825333 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189952914652976 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189952929290136 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189952924886414 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189952925985021 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189952926104528 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189952926164936 4.626e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189952926162086 7.665e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067424981 + 1 0 -0.0058198253 + 3 2 -0.0033015613 + 2 14 -0.0027998204 + 3 5 0.0025469550 + 4 3 -0.0022301195 + 1 5 -0.0018475471 + 2 17 0.0018056956 + 3 0 0.0017523671 + 3 7 0.0016778433 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090072 + 3 3 2 2 -0.0371704884 + 3 4 2 3 -0.0281847172 + 4 3 3 2 -0.0281847172 + 2 2 6 6 -0.0258797882 + 2 2 5 5 -0.0226465296 + 2 4 6 3 -0.0185413603 + 4 2 3 6 -0.0185413603 + 3 3 9 9 -0.0182042101 + 2 3 6 2 -0.0177216511 + + SCF energy (wfn) = -75.474035955927221 + Reference energy (file100) = -75.474035955927292 + + Opposite-spin MP2 correlation energy = -0.133509105971749 + Same-spin MP2 correlation energy = -0.047432143604354 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941249576103 + * MP2 total energy = -75.654977205503400 + + Opposite-spin CCSD correlation energy = -0.145095119641210 + Same-spin CCSD correlation energy = -0.044857806520875 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189952926162086 + * CCSD total energy = -75.663988882089384 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148702982220440 + SCF energy (wfn) = -75.474035955927221 + Reference energy (file100) = -75.474035955927292 + CCSD energy (file100) = -0.189952926162086 + Total CCSD energy (file100) = -75.663988882089384 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988137704304 + * CCSD(T) total energy = -75.665977019793687 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.50 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0147723549478593, 0.5169348102046356, + 0.00352178172855016, -1.0146045311813028, 0.5169348102046356, -0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:01 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 + H 1.014772354948 0.516934810205 0.003521781729 1.007825032230 + H -1.014604531181 0.516934810205 -0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 99.25723 B = 29.00738 C = 22.44728 [cm^-1] + Rotational constants: A = 2975656.81157 B = 869619.22587 C = 672952.56511 [MHz] + Nuclear repulsion = 14.170371908434378 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2873292206E-02. + Reciprocal condition number of the overlap matrix is 2.9747361565E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48699992160581 -7.54870e+01 0.00000e+00 + @RHF iter 1: -75.37896007957099 1.08040e-01 2.22610e-02 ADIIS/DIIS + @RHF iter 2: -75.45448601076548 -7.55259e-02 9.28655e-03 ADIIS/DIIS + @RHF iter 3: -75.46876105221824 -1.42750e-02 8.89617e-04 ADIIS/DIIS + @RHF iter 4: -75.46900999363417 -2.48941e-04 8.78510e-05 DIIS + @RHF iter 5: -75.46901224566149 -2.25203e-06 1.11049e-05 DIIS + @RHF iter 6: -75.46901229623229 -5.05708e-08 2.05221e-06 DIIS + @RHF iter 7: -75.46901229825670 -2.02441e-09 2.95725e-07 DIIS + @RHF iter 8: -75.46901229830495 -4.82459e-11 4.51224e-08 DIIS + @RHF iter 9: -75.46901229830617 -1.22213e-12 5.51148e-09 DIIS + @RHF iter 10: -75.46901229830628 -1.13687e-13 8.96763e-10 DIIS + @RHF iter 11: -75.46901229830627 1.42109e-14 5.85634e-11 DIIS + @RHF iter 12: -75.46901229830621 5.68434e-14 8.35984e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.489936 2A -1.562646 3A -0.982173 + 4A -0.599035 5A -0.534310 + + Virtual: + + 6A 0.228948 7A 0.275615 8A 1.055273 + 9A 1.090364 10A 1.138952 11A 1.218815 + 12A 1.321266 13A 1.547496 14A 1.559361 + 15A 2.052193 16A 2.057046 17A 2.285176 + 18A 3.338677 19A 3.450449 20A 3.467588 + 21A 3.819234 22A 3.831197 23A 4.820801 + 24A 5.442485 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46901229830621 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1703719084343778 + One-Electron Energy = -130.9425688915698345 + Two-Electron Energy = 41.3031846848292474 + Total Energy = -75.4690122983062111 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000199 0.0000832 0.0000633 + Dipole Y : 0.0700595 0.5127241 0.5827837 + Dipole Z : -0.0000001 -0.0000000 -0.0000001 + Magnitude : 0.5827837 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:01 2023 +Module time: + user time = 4.88 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6615.91 seconds = 110.27 minutes + system time = 527.91 seconds = 8.80 minutes + total time = 2083 seconds = 34.72 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:01 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.17037190843438 + SCF energy = -75.46901229830621 + One-electron energy = -130.94256889153715 + Two-electron energy = 41.30318468479662 + Reference energy = -75.46901229830615 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:02 2023 +Module time: + user time = 1.45 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6618.43 seconds = 110.31 minutes + system time = 528.24 seconds = 8.80 minutes + total time = 2084 seconds = 34.73 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.170371908434378 + SCF energy (wfn) = -75.469012298306211 + Reference energy (file100) = -75.469012298306154 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808713727331710 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180871372733171 0.000e+00 0.000000 0.000000 0.000000 0.089142 + 1 -0.187691388176773 1.804e-02 0.002945 0.006532 0.006532 0.094414 + 2 -0.189748953823881 4.985e-03 0.003431 0.007388 0.007388 0.096628 + 3 -0.189884200305798 1.029e-03 0.003636 0.007845 0.007845 0.096974 + 4 -0.189879348262726 2.304e-04 0.003656 0.007862 0.007862 0.097021 + 5 -0.189880991061213 5.990e-05 0.003661 0.007870 0.007870 0.097024 + 6 -0.189880724608725 1.917e-05 0.003663 0.007869 0.007869 0.097022 + 7 -0.189880642453096 3.513e-06 0.003663 0.007869 0.007869 0.097022 + 8 -0.189880657024851 4.659e-07 0.003663 0.007869 0.007869 0.097022 + 9 -0.189880652663908 7.141e-08 0.003663 0.007868 0.007868 0.097022 + 10 -0.189880653755611 1.302e-08 0.003663 0.007868 0.007868 0.097022 + 11 -0.189880653875041 2.575e-09 0.003663 0.007868 0.007868 0.097022 + 12 -0.189880653935309 4.617e-10 0.003663 0.007868 0.007868 0.097022 + 13 -0.189880653932474 7.639e-11 0.003663 0.007868 0.007868 0.097022 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067387751 + 1 0 -0.0058237781 + 3 2 -0.0033068259 + 2 14 0.0027824405 + 3 5 0.0025524486 + 4 3 -0.0022383173 + 1 5 -0.0018556209 + 2 17 0.0018080416 + 3 0 0.0017578387 + 3 7 0.0016689423 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437995053 + 3 3 2 2 -0.0372241866 + 3 4 2 3 -0.0282064628 + 4 3 3 2 -0.0282064628 + 2 2 6 6 -0.0258521675 + 2 2 5 5 -0.0226491890 + 2 4 6 3 -0.0184690340 + 4 2 3 6 -0.0184690340 + 3 3 9 9 -0.0181854431 + 2 3 6 2 -0.0176740228 + + SCF energy (wfn) = -75.469012298306211 + Reference energy (file100) = -75.469012298306154 + + Opposite-spin MP2 correlation energy = -0.133451583638408 + Same-spin MP2 correlation energy = -0.047419789094763 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180871372733171 + * MP2 total energy = -75.649883671039319 + + Opposite-spin CCSD correlation energy = -0.145029129323535 + Same-spin CCSD correlation energy = -0.044851524608939 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189880653932474 + * CCSD total energy = -75.658892952238631 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.170371908434378 + SCF energy (wfn) = -75.469012298306211 + Reference energy (file100) = -75.469012298306154 + CCSD energy (file100) = -0.189880653932474 + Total CCSD energy (file100) = -75.658892952238631 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985776466103 + * CCSD(T) total energy = -75.660878728704731 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.48 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0147723549478593, 0.523572542453749, + -0.00352178172855016, -1.0146045311813028, 0.523572542453749, 0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:02 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 + H 1.014772354948 0.523572542454 -0.003521781729 1.007825032230 + H -1.014604531181 0.523572542454 0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 96.75646 B = 29.00738 C = 22.31684 [cm^-1] + Rotational constants: A = 2900685.69183 B = 869619.22577 C = 669041.92119 [MHz] + Nuclear repulsion = 14.126816876752283 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3058382872E-02. + Reciprocal condition number of the overlap matrix is 3.0182624106E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49427841225597 -7.54943e+01 0.00000e+00 + @RHF iter 1: -75.38947629503728 1.04802e-01 2.22028e-02 ADIIS/DIIS + @RHF iter 2: -75.46465459683812 -7.51783e-02 9.27369e-03 ADIIS/DIIS + @RHF iter 3: -75.47890564115791 -1.42510e-02 8.89568e-04 ADIIS/DIIS + @RHF iter 4: -75.47915392542832 -2.48284e-04 8.72996e-05 DIIS + @RHF iter 5: -75.47915614235025 -2.21692e-06 1.11265e-05 DIIS + @RHF iter 6: -75.47915619305917 -5.07089e-08 2.05579e-06 DIIS + @RHF iter 7: -75.47915619508699 -2.02782e-09 2.94150e-07 DIIS + @RHF iter 8: -75.47915619513455 -4.75637e-11 4.46745e-08 DIIS + @RHF iter 9: -75.47915619513564 -1.09424e-12 5.47759e-09 DIIS + @RHF iter 10: -75.47915619513563 1.42109e-14 8.94605e-10 DIIS + @RHF iter 11: -75.47915619513574 -1.13687e-13 5.86661e-11 DIIS + @RHF iter 12: -75.47915619513572 2.84217e-14 8.21578e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490095 2A -1.561910 3A -0.978473 + 4A -0.599876 5A -0.534013 + + Virtual: + + 6A 0.228616 7A 0.275757 8A 1.055731 + 9A 1.091418 10A 1.135324 11A 1.220594 + 12A 1.319664 13A 1.545571 14A 1.560403 + 15A 2.045179 16A 2.048958 17A 2.286152 + 18A 3.339595 19A 3.455729 20A 3.457779 + 21A 3.813108 22A 3.833380 23A 4.812663 + 24A 5.409104 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47915619513572 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1268168767522830 + One-Electron Energy = -130.8832119254992676 + Two-Electron Energy = 41.2772388536112658 + Total Energy = -75.4791561951357153 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000200 0.0000832 0.0000632 + Dipole Y : 0.0678354 0.5193078 0.5871432 + Dipole Z : 0.0000001 0.0000000 0.0000001 + Magnitude : 0.5871432 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:03 2023 +Module time: + user time = 4.79 seconds = 0.08 minutes + system time = 0.38 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6631.91 seconds = 110.53 minutes + system time = 529.68 seconds = 8.83 minutes + total time = 2085 seconds = 34.75 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:03 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.12681687675228 + SCF energy = -75.47915619513572 + One-electron energy = -130.88321192546468 + Two-electron energy = 41.27723885357669 + Reference energy = -75.47915619513570 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:03 2023 +Module time: + user time = 1.41 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6634.37 seconds = 110.57 minutes + system time = 530.00 seconds = 8.83 minutes + total time = 2085 seconds = 34.75 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.126816876752283 + SCF energy (wfn) = -75.479156195135715 + Reference energy (file100) = -75.479156195135701 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810120267789903 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181012026778990 0.000e+00 0.000000 0.000000 0.000000 0.089185 + 1 -0.187829980488188 1.806e-02 0.002943 0.006537 0.006537 0.094452 + 2 -0.189893900278033 4.994e-03 0.003428 0.007393 0.007393 0.096668 + 3 -0.190029505260321 1.030e-03 0.003634 0.007851 0.007851 0.097015 + 4 -0.190024707825770 2.309e-04 0.003654 0.007868 0.007868 0.097061 + 5 -0.190026378974413 5.995e-05 0.003659 0.007876 0.007876 0.097064 + 6 -0.190026107903788 1.918e-05 0.003660 0.007875 0.007875 0.097063 + 7 -0.190026025735937 3.529e-06 0.003660 0.007875 0.007875 0.097063 + 8 -0.190026040439019 4.684e-07 0.003660 0.007875 0.007875 0.097063 + 9 -0.190026035992779 7.160e-08 0.003660 0.007875 0.007875 0.097063 + 10 -0.190026037098475 1.301e-08 0.003660 0.007875 0.007875 0.097063 + 11 -0.190026037217948 2.576e-09 0.003660 0.007875 0.007875 0.097063 + 12 -0.190026037278433 4.631e-10 0.003660 0.007875 0.007875 0.097063 + 13 -0.190026037275564 7.683e-11 0.003660 0.007875 0.007875 0.097063 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067465112 + 1 0 -0.0058161946 + 3 2 -0.0032962258 + 2 14 -0.0028195956 + 3 5 0.0025421580 + 4 3 -0.0022216984 + 1 5 -0.0018415869 + 2 17 -0.0018046114 + 3 0 0.0017466142 + 3 7 0.0016869174 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438186766 + 3 3 2 2 -0.0371217903 + 3 4 2 3 -0.0281662326 + 4 3 3 2 -0.0281662326 + 2 2 6 6 -0.0259139434 + 2 2 5 5 -0.0226360157 + 2 4 6 3 -0.0186250903 + 4 2 3 6 -0.0186250903 + 3 3 9 9 -0.0182229459 + 2 3 6 2 -0.0177869035 + + SCF energy (wfn) = -75.479156195135715 + Reference energy (file100) = -75.479156195135701 + + Opposite-spin MP2 correlation energy = -0.133567243945047 + Same-spin MP2 correlation energy = -0.047444782833943 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181012026778990 + * MP2 total energy = -75.660168221914688 + + Opposite-spin CCSD correlation energy = -0.145161708480857 + Same-spin CCSD correlation energy = -0.044864328794706 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190026037275564 + * CCSD total energy = -75.669182232411259 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.126816876752283 + SCF energy (wfn) = -75.479156195135715 + Reference energy (file100) = -75.479156195135701 + CCSD energy (file100) = -0.190026037275564 + Total CCSD energy (file100) = -75.669182232411259 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990502680433 + * CCSD(T) total energy = -75.671172735091702 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.47 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0147723549478593, + 0.5202536763291923, 0.00020291560399352893, -1.0146045311813028, 0.5202536763291923, + -0.006840647853106794], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:04 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 + H 1.014772354948 0.520253676329 0.000202915604 1.007825032230 + H -1.014604531181 0.520253676329 -0.006840647853 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99089 B = 29.00738 C = 22.38187 [cm^-1] + Rotational constants: A = 2937692.97843 B = 869619.22826 C = 670991.54523 [MHz] + Nuclear repulsion = 14.148542272887280 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2966071148E-02. + Reciprocal condition number of the overlap matrix is 2.9965503050E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49066170969421 -7.54907e+01 0.00000e+00 + @RHF iter 1: -75.38424354868259 1.06418e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45959509244021 -7.53515e-02 9.28008e-03 ADIIS/DIIS + @RHF iter 3: -75.47385803298482 -1.42629e-02 8.89595e-04 ADIIS/DIIS + @RHF iter 4: -75.47410664480010 -2.48612e-04 8.75729e-05 DIIS + @RHF iter 5: -75.47410887915366 -2.23435e-06 1.11160e-05 DIIS + @RHF iter 6: -75.47410892979759 -5.06439e-08 2.05422e-06 DIIS + @RHF iter 7: -75.47410893182402 -2.02643e-09 2.94936e-07 DIIS + @RHF iter 8: -75.47410893187194 -4.79190e-11 4.48976e-08 DIIS + @RHF iter 9: -75.47410893187308 -1.13687e-12 5.49483e-09 DIIS + @RHF iter 10: -75.47410893187313 -5.68434e-14 8.95761e-10 DIIS + @RHF iter 11: -75.47410893187308 5.68434e-14 5.86118e-11 DIIS + @RHF iter 12: -75.47410893187315 -7.10543e-14 8.28771e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490014 2A -1.562280 3A -0.980318 + 4A -0.599457 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055502 + 9A 1.090891 10A 1.137138 11A 1.219709 + 12A 1.320456 13A 1.546540 14A 1.559884 + 15A 2.048661 16A 2.052985 17A 2.285668 + 18A 3.339161 19A 3.453111 20A 3.462664 + 21A 3.816161 22A 3.832309 23A 4.816704 + 24A 5.425698 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47410893187315 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485422728872798 + One-Electron Energy = -130.9128419832175609 + Two-Electron Energy = 41.2901907784571236 + Total Energy = -75.4741089318731611 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000157 0.0000832 0.0000675 + Dipole Y : 0.0689483 0.5160160 0.5849643 + Dipole Z : -0.0004399 -0.0032918 -0.0037318 + Magnitude : 0.5849762 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:04 2023 +Module time: + user time = 4.80 seconds = 0.08 minutes + system time = 0.33 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6647.93 seconds = 110.80 minutes + system time = 531.33 seconds = 8.86 minutes + total time = 2086 seconds = 34.77 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39647 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:04 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14854227288728 + SCF energy = -75.47410893187315 + One-electron energy = -130.91284198318385 + Two-electron energy = 41.29019077842350 + Reference energy = -75.47410893187308 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:05 2023 +Module time: + user time = 1.36 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6650.48 seconds = 110.84 minutes + system time = 531.64 seconds = 8.86 minutes + total time = 2087 seconds = 34.78 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148542272887280 + SCF energy (wfn) = -75.474108931873147 + Reference energy (file100) = -75.474108931873076 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809416222686745 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941622268674 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760629187520 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821371055976 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956795538353 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951970616461 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953627558247 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953358773444 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953276611238 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953291249158 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953286845676 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953287944327 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953288063779 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953288124156 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953288121304 7.661e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067426696 + 1 0 -0.0058199948 + 3 2 -0.0033015216 + 2 14 0.0028010690 + 3 5 0.0025473995 + 4 3 -0.0022299665 + 1 5 -0.0018485252 + 2 17 0.0018063690 + 3 0 0.0017523764 + 3 7 0.0016779496 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090712 + 3 3 2 2 -0.0371728659 + 3 4 2 3 -0.0281862913 + 4 3 3 2 -0.0281862913 + 2 2 6 6 -0.0258841548 + 2 2 5 5 -0.0226427879 + 2 4 6 3 -0.0185480798 + 4 2 3 6 -0.0185480798 + 3 3 9 9 -0.0182046146 + 2 3 6 2 -0.0177313603 + + SCF energy (wfn) = -75.474108931873147 + Reference energy (file100) = -75.474108931873076 + + Opposite-spin MP2 correlation energy = -0.133509379625609 + Same-spin MP2 correlation energy = -0.047432242643065 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941622268674 + * MP2 total energy = -75.655050554141752 + + Opposite-spin CCSD correlation energy = -0.145095394695123 + Same-spin CCSD correlation energy = -0.044857893426181 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953288121304 + * CCSD total energy = -75.664062219994378 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148542272887280 + SCF energy (wfn) = -75.474108931873147 + Reference energy (file100) = -75.474108931873076 + CCSD energy (file100) = -0.189953288121304 + Total CCSD energy (file100) = -75.664062219994378 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988133943282 + * CCSD(T) total energy = -75.666050353937663 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.44 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0147723549478593, + 0.5202536763291923, -0.00020291560399352893, -1.0146045311813028, 0.5202536763291923, + 0.006840647853106794], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:05 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 + H 1.014772354948 0.520253676329 -0.000202915604 1.007825032230 + H -1.014604531181 0.520253676329 0.006840647853 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99089 B = 29.00738 C = 22.38187 [cm^-1] + Rotational constants: A = 2937692.97843 B = 869619.22826 C = 670991.54523 [MHz] + Nuclear repulsion = 14.148542272887280 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2966071148E-02. + Reciprocal condition number of the overlap matrix is 2.9965503050E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49066170969419 -7.54907e+01 0.00000e+00 + @RHF iter 1: -75.38424354868256 1.06418e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45959509244020 -7.53515e-02 9.28008e-03 ADIIS/DIIS + @RHF iter 3: -75.47385803298485 -1.42629e-02 8.89595e-04 ADIIS/DIIS + @RHF iter 4: -75.47410664480006 -2.48612e-04 8.75729e-05 DIIS + @RHF iter 5: -75.47410887915366 -2.23435e-06 1.11160e-05 DIIS + @RHF iter 6: -75.47410892979761 -5.06439e-08 2.05422e-06 DIIS + @RHF iter 7: -75.47410893182403 -2.02643e-09 2.94936e-07 DIIS + @RHF iter 8: -75.47410893187194 -4.79048e-11 4.48976e-08 DIIS + @RHF iter 9: -75.47410893187312 -1.17950e-12 5.49483e-09 DIIS + @RHF iter 10: -75.47410893187320 -8.52651e-14 8.95761e-10 DIIS + @RHF iter 11: -75.47410893187310 9.94760e-14 5.86115e-11 DIIS + @RHF iter 12: -75.47410893187310 0.00000e+00 8.28832e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490014 2A -1.562280 3A -0.980318 + 4A -0.599457 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055502 + 9A 1.090891 10A 1.137138 11A 1.219709 + 12A 1.320456 13A 1.546540 14A 1.559884 + 15A 2.048661 16A 2.052985 17A 2.285668 + 18A 3.339161 19A 3.453111 20A 3.462664 + 21A 3.816161 22A 3.832309 23A 4.816704 + 24A 5.425698 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47410893187310 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485422728872798 + One-Electron Energy = -130.9128419832175894 + Two-Electron Energy = 41.2901907784571947 + Total Energy = -75.4741089318731042 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000157 0.0000832 0.0000675 + Dipole Y : 0.0689483 0.5160160 0.5849643 + Dipole Z : 0.0004399 0.0032918 0.0037318 + Magnitude : 0.5849762 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:06 2023 +Module time: + user time = 4.90 seconds = 0.08 minutes + system time = 0.36 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6663.90 seconds = 111.06 minutes + system time = 533.02 seconds = 8.88 minutes + total time = 2088 seconds = 34.80 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39647 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:06 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14854227288728 + SCF energy = -75.47410893187310 + One-electron energy = -130.91284198318397 + Two-electron energy = 41.29019077842361 + Reference energy = -75.47410893187308 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:06 2023 +Module time: + user time = 1.66 seconds = 0.03 minutes + system time = 0.24 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6666.69 seconds = 111.11 minutes + system time = 533.38 seconds = 8.89 minutes + total time = 2088 seconds = 34.80 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148542272887280 + SCF energy (wfn) = -75.474108931873104 + Reference energy (file100) = -75.474108931873076 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809416222686744 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941622268674 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760629187520 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821371055976 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956795538353 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951970616460 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953627558247 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953358773444 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953276611237 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953291249158 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953286845676 7.150e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953287944327 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953288063779 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953288124156 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953288121304 7.661e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426696 + 1 0 -0.0058199948 + 3 2 -0.0033015216 + 2 14 -0.0028010690 + 3 5 0.0025473995 + 4 3 -0.0022299665 + 1 5 -0.0018485252 + 2 17 -0.0018063690 + 3 0 0.0017523764 + 3 7 0.0016779496 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438090712 + 3 3 2 2 -0.0371728659 + 3 4 2 3 -0.0281862913 + 4 3 3 2 -0.0281862913 + 2 2 6 6 -0.0258841548 + 2 2 5 5 -0.0226427879 + 2 4 6 3 -0.0185480798 + 4 2 3 6 -0.0185480798 + 3 3 9 9 -0.0182046146 + 2 3 6 2 -0.0177313603 + + SCF energy (wfn) = -75.474108931873104 + Reference energy (file100) = -75.474108931873076 + + Opposite-spin MP2 correlation energy = -0.133509379625609 + Same-spin MP2 correlation energy = -0.047432242643065 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941622268674 + * MP2 total energy = -75.655050554141752 + + Opposite-spin CCSD correlation energy = -0.145095394695123 + Same-spin CCSD correlation energy = -0.044857893426181 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953288121304 + * CCSD total energy = -75.664062219994378 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148542272887280 + SCF energy (wfn) = -75.474108931873104 + Reference energy (file100) = -75.474108931873076 + CCSD energy (file100) = -0.189953288121304 + Total CCSD energy (file100) = -75.664062219994378 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988133943282 + * CCSD(T) total energy = -75.666050353937663 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.58 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0182941366764096, 0.5202536763291923, + 0.00352178172855016, -1.018126312909853, 0.5202536763291923, -0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:07 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.018294136676 0.520253676329 0.003521781729 1.007825032230 + H -1.018126312910 0.520253676329 -0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99488 B = 28.80706 C = 22.26263 [cm^-1] + Rotational constants: A = 2937812.55752 B = 863614.02978 C = 667416.84556 [MHz] + Nuclear repulsion = 14.111436708966639 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.3047442324E-02. + Reciprocal condition number of the overlap matrix is 3.0181399532E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49599056452746 -7.54960e+01 0.00000e+00 + @RHF iter 1: -75.39277100311480 1.03220e-01 2.21812e-02 ADIIS/DIIS + @RHF iter 2: -75.46780901171813 -7.50380e-02 9.27032e-03 ADIIS/DIIS + @RHF iter 3: -75.48205694077458 -1.42479e-02 8.88889e-04 ADIIS/DIIS + @RHF iter 4: -75.48230510860803 -2.48168e-04 8.75173e-05 DIIS + @RHF iter 5: -75.48230733778820 -2.22918e-06 1.11102e-05 DIIS + @RHF iter 6: -75.48230738816974 -5.03815e-08 2.03891e-06 DIIS + @RHF iter 7: -75.48230739014964 -1.97990e-09 2.91461e-07 DIIS + @RHF iter 8: -75.48230739019621 -4.65690e-11 4.46274e-08 DIIS + @RHF iter 9: -75.48230739019739 -1.17950e-12 5.47241e-09 DIIS + @RHF iter 10: -75.48230739019749 -9.94760e-14 8.92766e-10 DIIS + @RHF iter 11: -75.48230739019742 7.10543e-14 5.89679e-11 DIIS + @RHF iter 12: -75.48230739019738 4.26326e-14 8.22457e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490019 2A -1.560582 3A -0.979373 + 4A -0.598785 5A -0.533835 + + Virtual: + + 6A 0.228733 7A 0.275616 8A 1.056501 + 9A 1.091949 10A 1.137586 11A 1.215783 + 12A 1.319010 13A 1.546676 14A 1.558413 + 15A 2.047961 16A 2.051808 17A 2.282154 + 18A 3.335566 19A 3.449771 20A 3.461167 + 21A 3.814954 22A 3.828714 23A 4.804913 + 24A 5.409747 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.48230739019738 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1114367089666395 + One-Electron Energy = -130.8622987391867127 + Two-Electron Energy = 41.2685546400227068 + Total Energy = -75.4823073901973771 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000199 0.0000832 0.0000634 + Dipole Y : 0.0683164 0.5160160 0.5843324 + Dipole Z : -0.0000001 -0.0000000 -0.0000001 + Magnitude : 0.5843324 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:07 2023 +Module time: + user time = 4.92 seconds = 0.08 minutes + system time = 0.41 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6681.16 seconds = 111.35 minutes + system time = 534.90 seconds = 8.91 minutes + total time = 2089 seconds = 34.82 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:07 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.11143670896664 + SCF energy = -75.48230739019738 + One-electron energy = -130.86229873915264 + Two-electron energy = 41.26855463998862 + Reference energy = -75.48230739019738 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:08 2023 +Module time: + user time = 1.53 seconds = 0.03 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6683.81 seconds = 111.40 minutes + system time = 535.21 seconds = 8.92 minutes + total time = 2090 seconds = 34.83 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.111436708966639 + SCF energy (wfn) = -75.482307390197377 + Reference energy (file100) = -75.482307390197377 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1810676119770890 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.181067611977089 0.000e+00 0.000000 0.000000 0.000000 0.089207 + 1 -0.187884378127844 1.806e-02 0.002941 0.006530 0.006530 0.094473 + 2 -0.189949942928006 4.998e-03 0.003426 0.007385 0.007385 0.096691 + 3 -0.190085612503159 1.031e-03 0.003631 0.007842 0.007842 0.097038 + 4 -0.190080847568892 2.308e-04 0.003651 0.007859 0.007859 0.097084 + 5 -0.190082523520289 5.989e-05 0.003656 0.007867 0.007867 0.097087 + 6 -0.190082251952035 1.921e-05 0.003658 0.007867 0.007867 0.097086 + 7 -0.190082169899577 3.541e-06 0.003658 0.007866 0.007866 0.097086 + 8 -0.190082184702530 4.703e-07 0.003658 0.007866 0.007866 0.097086 + 9 -0.190082180254960 7.187e-08 0.003658 0.007866 0.007866 0.097086 + 10 -0.190082181365707 1.308e-08 0.003658 0.007866 0.007866 0.097086 + 11 -0.190082181485378 2.587e-09 0.003658 0.007866 0.007866 0.097086 + 12 -0.190082181545948 4.644e-10 0.003658 0.007866 0.007866 0.097086 + 13 -0.190082181543057 7.711e-11 0.003658 0.007866 0.007866 0.097086 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 -0.0067378980 + 1 0 -0.0058238337 + 3 2 -0.0032730475 + 2 14 0.0028128795 + 3 5 0.0025510565 + 4 3 -0.0022181073 + 1 5 -0.0018659979 + 2 17 0.0018051930 + 3 0 0.0017327358 + 3 7 0.0016826064 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438558010 + 3 3 2 2 -0.0372135544 + 3 4 2 3 -0.0282209665 + 4 3 3 2 -0.0282209665 + 2 2 6 6 -0.0259049780 + 2 2 5 5 -0.0227015870 + 2 4 6 3 -0.0186271346 + 4 2 3 6 -0.0186271346 + 3 3 9 9 -0.0181572402 + 2 3 6 2 -0.0178018367 + + SCF energy (wfn) = -75.482307390197377 + Reference energy (file100) = -75.482307390197377 + + Opposite-spin MP2 correlation energy = -0.133608877936911 + Same-spin MP2 correlation energy = -0.047458734040178 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.181067611977089 + * MP2 total energy = -75.663375002174462 + + Opposite-spin CCSD correlation energy = -0.145208615941521 + Same-spin CCSD correlation energy = -0.044873565601536 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.190082181543057 + * CCSD total energy = -75.672389571740439 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.111436708966639 + SCF energy (wfn) = -75.482307390197377 + Reference energy (file100) = -75.482307390197377 + CCSD energy (file100) = -0.190082181543057 + Total CCSD energy (file100) = -75.672389571740439 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001990552231836 + * CCSD(T) total energy = -75.674380123972270 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.54 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0112505732193091, 0.5202536763291923, + -0.00352178172855016, -1.0110827494527526, 0.5202536763291923, 0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:08 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.011250573219 0.520253676329 -0.003521781729 1.007825032230 + H -1.011082749453 0.520253676329 0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99488 B = 29.20978 C = 22.50239 [cm^-1] + Rotational constants: A = 2937812.55815 B = 875687.27636 C = 674604.74345 [MHz] + Nuclear repulsion = 14.185952910693791 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2884390129E-02. + Reciprocal condition number of the overlap matrix is 2.9749332592E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.48520830078016 -7.54852e+01 0.00000e+00 + @RHF iter 1: -75.37558303278325 1.09625e-01 2.22830e-02 ADIIS/DIIS + @RHF iter 2: -75.45125123983144 -7.56682e-02 9.28995e-03 ADIIS/DIIS + @RHF iter 3: -75.46552946546691 -1.42782e-02 8.90308e-04 ADIIS/DIIS + @RHF iter 4: -75.46577852813466 -2.49063e-04 8.76347e-05 DIIS + @RHF iter 5: -75.46578076811366 -2.23998e-06 1.11228e-05 DIIS + @RHF iter 6: -75.46578081903137 -5.09177e-08 2.06926e-06 DIIS + @RHF iter 7: -75.46578082110393 -2.07257e-09 2.98279e-07 DIIS + @RHF iter 8: -75.46578082115307 -4.91411e-11 4.51480e-08 DIIS + @RHF iter 9: -75.46578082115434 -1.26477e-12 5.51555e-09 DIIS + @RHF iter 10: -75.46578082115431 2.84217e-14 8.98299e-10 DIIS + @RHF iter 11: -75.46578082115428 2.84217e-14 5.82759e-11 DIIS + @RHF iter 12: -75.46578082115431 -2.84217e-14 8.35114e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490016 2A -1.563985 3A -0.981268 + 4A -0.600129 5A -0.534488 + + Virtual: + + 6A 0.228830 7A 0.275755 8A 1.054496 + 9A 1.089829 10A 1.136690 11A 1.223641 + 12A 1.321917 13A 1.546417 14A 1.561358 + 15A 2.049384 16A 2.054186 17A 2.289184 + 18A 3.342748 19A 3.456446 20A 3.464153 + 21A 3.817382 22A 3.835855 23A 4.828655 + 24A 5.441979 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.46578082115431 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1859529106937909 + One-Electron Energy = -130.9636963113492811 + Two-Electron Energy = 41.3119625795011700 + Total Energy = -75.4657808211543255 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0000201 0.0000832 0.0000632 + Dipole Y : 0.0695945 0.5160160 0.5856105 + Dipole Z : 0.0000001 0.0000000 0.0000001 + Magnitude : 0.5856105 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:09 2023 +Module time: + user time = 4.95 seconds = 0.08 minutes + system time = 0.39 seconds = 0.01 minutes + total time = 1 seconds = 0.02 minutes +Total time: + user time = 6697.97 seconds = 111.63 minutes + system time = 536.66 seconds = 8.94 minutes + total time = 2091 seconds = 34.85 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39411 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:09 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.18595291069379 + SCF energy = -75.46578082115431 + One-electron energy = -130.96369631131637 + Two-electron energy = 41.31196257946831 + Reference energy = -75.46578082115427 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:09 2023 +Module time: + user time = 1.47 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6700.56 seconds = 111.68 minutes + system time = 536.98 seconds = 8.95 minutes + total time = 2091 seconds = 34.85 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.185952910693791 + SCF energy (wfn) = -75.465780821154311 + Reference energy (file100) = -75.465780821154269 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1808149492027492 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180814949202749 0.000e+00 0.000000 0.000000 0.000000 0.089120 + 1 -0.187636147846187 1.804e-02 0.002948 0.006539 0.006539 0.094393 + 2 -0.189692083723614 4.981e-03 0.003433 0.007396 0.007396 0.096605 + 3 -0.189827266512650 1.028e-03 0.003639 0.007853 0.007853 0.096951 + 4 -0.189822381712710 2.305e-04 0.003659 0.007870 0.007870 0.096997 + 5 -0.189824019673073 5.996e-05 0.003664 0.007878 0.007878 0.097000 + 6 -0.189823753721780 1.914e-05 0.003665 0.007877 0.007877 0.096999 + 7 -0.189823671453945 3.502e-06 0.003665 0.007877 0.007877 0.096999 + 8 -0.189823685925636 4.640e-07 0.003665 0.007877 0.007877 0.096999 + 9 -0.189823681565798 7.114e-08 0.003665 0.007877 0.007877 0.096999 + 10 -0.189823682652542 1.296e-08 0.003665 0.007877 0.007877 0.096999 + 11 -0.189823682771777 2.565e-09 0.003665 0.007877 0.007877 0.096999 + 12 -0.189823682831961 4.604e-10 0.003665 0.007877 0.007877 0.096999 + 13 -0.189823682829144 7.612e-11 0.003665 0.007877 0.007877 0.096999 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067474536 + 1 0 -0.0058162186 + 3 2 -0.0033296483 + 2 14 -0.0027892492 + 3 5 0.0025441580 + 4 3 -0.0022419131 + 1 5 -0.0018310170 + 2 17 -0.0018074068 + 3 0 0.0017721160 + 3 7 0.0016730988 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0437624681 + 3 3 2 2 -0.0371309630 + 3 4 2 3 -0.0281512639 + 4 3 3 2 -0.0281512639 + 2 2 6 6 -0.0258621231 + 2 2 5 5 -0.0225828896 + 2 4 6 3 -0.0184687283 + 4 2 3 6 -0.0184687283 + 3 3 9 9 -0.0182513917 + 2 3 6 2 -0.0176601943 + + SCF energy (wfn) = -75.465780821154311 + Reference energy (file100) = -75.465780821154269 + + Opposite-spin MP2 correlation energy = -0.133409357426103 + Same-spin MP2 correlation energy = -0.047405591776646 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180814949202749 + * MP2 total energy = -75.646595770357024 + + Opposite-spin CCSD correlation energy = -0.144981616296409 + Same-spin CCSD correlation energy = -0.044842066532735 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189823682829144 + * CCSD total energy = -75.655604503983412 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.185952910693791 + SCF energy (wfn) = -75.465780821154311 + Reference energy (file100) = -75.465780821154269 + CCSD energy (file100) = -0.189823682829144 + Total CCSD energy (file100) = -75.655604503983412 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001985713379297 + * CCSD(T) total energy = -75.657590217362710 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.49 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5237754580577424, + 0.00352178172855016, -1.0146045311813028, 0.5167318946006422, -0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:10 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.014772354948 0.523775458058 0.003521781729 1.007825032230 + H -1.014604531181 0.516731894601 -0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99671 B = 29.00687 C = 22.38187 [cm^-1] + Rotational constants: A = 2937867.49994 B = 869603.93637 C = 670991.54523 [MHz] + Nuclear repulsion = 14.148597668401369 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965434643E-02. + Reciprocal condition number of the overlap matrix is 2.9964068578E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49063757610604 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38421792160378 1.06420e-01 2.22320e-02 ADIIS/DIIS + @RHF iter 2: -75.45957033580834 -7.53524e-02 9.28014e-03 ADIIS/DIIS + @RHF iter 3: -75.47383345806472 -1.42631e-02 8.89599e-04 ADIIS/DIIS + @RHF iter 4: -75.47408207398318 -2.48616e-04 8.75752e-05 DIIS + @RHF iter 5: -75.47408430850692 -2.23452e-06 1.11167e-05 DIIS + @RHF iter 6: -75.47408435915817 -5.06513e-08 2.05436e-06 DIIS + @RHF iter 7: -75.47408436118499 -2.02682e-09 2.94952e-07 DIIS + @RHF iter 8: -75.47408436123284 -4.78479e-11 4.48980e-08 DIIS + @RHF iter 9: -75.47408436123408 -1.23634e-12 5.49562e-09 DIIS + @RHF iter 10: -75.47408436123403 4.26326e-14 8.96275e-10 DIIS + @RHF iter 11: -75.47408436123413 -9.94760e-14 5.97614e-11 DIIS + @RHF iter 12: -75.47408436123399 1.42109e-13 9.01557e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562280 3A -0.980323 + 4A -0.599455 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055499 + 9A 1.090889 10A 1.137146 11A 1.219687 + 12A 1.320469 13A 1.546546 14A 1.559880 + 15A 2.048675 16A 2.053002 17A 2.285662 + 18A 3.339127 19A 3.453093 20A 3.462698 + 21A 3.816174 22A 3.832296 23A 4.816628 + 24A 5.425876 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47408436123399 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485976684013686 + One-Electron Energy = -130.9128977598179233 + Two-Electron Energy = 41.2902157301825739 + Total Energy = -75.4740843612339916 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : -0.0006889 0.0000832 -0.0006057 + Dipole Y : 0.0689523 0.5160160 0.5849682 + Dipole Z : -0.0000024 -0.0000000 -0.0000024 + Magnitude : 0.5849686 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:10 2023 +Module time: + user time = 4.83 seconds = 0.08 minutes + system time = 0.32 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6714.19 seconds = 111.90 minutes + system time = 538.31 seconds = 8.97 minutes + total time = 2092 seconds = 34.87 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39947 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:11 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14859766840137 + SCF energy = -75.47408436123399 + One-electron energy = -130.91289775981346 + Two-electron energy = 41.29021573017799 + Reference energy = -75.47408436123411 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:11 2023 +Module time: + user time = 1.40 seconds = 0.02 minutes + system time = 0.19 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6716.67 seconds = 111.94 minutes + system time = 538.61 seconds = 8.98 minutes + total time = 2093 seconds = 34.88 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148597668401369 + SCF energy (wfn) = -75.474084361233992 + Reference energy (file100) = -75.474084361234105 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809414988762648 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941498876265 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760504417087 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821247337074 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956672842017 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951847935732 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953504867048 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953236094492 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953153929365 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953168567126 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953164163632 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953165262268 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953165381737 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953165442124 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953165439272 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067425960 + 1 0 -0.0058199615 + 3 2 -0.0033015019 + 2 14 -0.0028006444 + 3 5 0.0025472851 + 4 3 -0.0022300199 + 1 5 -0.0018482769 + 2 17 0.0018061650 + 3 0 0.0017523575 + 3 7 0.0016778960 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438091014 + 3 3 2 2 -0.0371723709 + 3 4 2 3 -0.0281859320 + 4 3 3 2 -0.0281859320 + 2 2 6 6 -0.0258827461 + 2 2 5 5 -0.0226440657 + 2 4 6 3 -0.0185458935 + 4 2 3 6 -0.0185458935 + 3 3 9 9 -0.0182043475 + 2 3 6 2 -0.0177283080 + + SCF energy (wfn) = -75.474084361233992 + Reference energy (file100) = -75.474084361234105 + + Opposite-spin MP2 correlation energy = -0.133509281113934 + Same-spin MP2 correlation energy = -0.047432217762331 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941498876265 + * MP2 total energy = -75.655025860110371 + + Opposite-spin CCSD correlation energy = -0.145095292192650 + Same-spin CCSD correlation energy = -0.044857873246622 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953165439272 + * CCSD total energy = -75.664037526673383 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148597668401369 + SCF energy (wfn) = -75.474084361233992 + Reference energy (file100) = -75.474084361234105 + CCSD energy (file100) = -0.189953165439272 + Total CCSD energy (file100) = -75.664037526673383 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988131645654 + * CCSD(T) total energy = -75.666025658319029 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.51 + + + ----------------------------------------------------------------------- + Psi4: An Open-Source Ab Initio Electronic Structure Package + Psi4 1.8.1 release + + Git: Rev {} zzzzzzz + + + D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, + M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, + A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, + R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, + J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, + B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, + K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, + F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, + J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 + + Additional Code Authors + E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, + J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, + P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, + M. F. Herbst, and D. L. Poole + + Previous Authors, Complete List of Code Contributors, + and Citations for Specific Modules + https://github.com/psi4/psi4/blob/master/codemeta.json + https://github.com/psi4/psi4/graphs/contributors + http://psicode.org/psi4manual/master/introduction.html#citing-psifour + + ----------------------------------------------------------------------- + + + Psi4 started on: Friday, 13 October 2023 01:01PM + + Process ID: 23918 + Host: beboplogin2 + PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 + Memory: 3.8 GiB + Threads: 12 + + ==> Input QCSchema <== + +-------------------------------------------------------------------------- +{'driver': 'energy', + 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, + 'id': None, + 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', + 'E_CONVERGENCE': 1e-10, + 'PARENT_SYMMETRY': 'C1', + 'SCF__D_CONVERGENCE': 1e-11, + 'SCF__E_CONVERGENCE': 1e-11, + 'SCF__INTS_TOLERANCE': 1e-12, + 'function_kwargs': {'write_orbitals': False}}, + 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, + 'molecule': {'atom_labels': ['', '', ''], + 'atomic_numbers': [8, 1, 1], + 'extras': {}, + 'fix_com': True, + 'fix_orientation': True, + 'fix_symmetry': 'c1', + 'fragment_charges': [0.0], + 'fragment_multiplicities': [1], + 'fragments': [[0, 1, 2]], + 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5167318946006422, + -0.00352178172855016, -1.0146045311813028, 0.5237754580577424, 0.003521781728550162], + 'mass_numbers': [16, 1, 1], + 'masses': [15.99491461957, 1.00782503223, 1.00782503223], + 'molecular_charge': 0.0, + 'molecular_multiplicity': 1, + 'name': 'H2O', + 'provenance': {'creator': 'QCElemental', + 'routine': 'qcelemental.molparse.from_string', + 'version': '0.26.0'}, + 'real': [True, True, True], + 'schema_name': 'qcschema_molecule', + 'schema_version': 2, + 'symbols': ['O', 'H', 'H'], + 'validated': True}, + 'protocols': {'stdout': True}, + 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, + 'schema_name': 'qcschema_input', + 'schema_version': 1} +-------------------------------------------------------------------------- + +Scratch directory: /tmp/ + => Libint2 <= + + Primary basis highest AM E, G, H: 5, 4, 3 + Auxiliary basis highest AM E, G, H: 6, 5, 4 + Onebody basis highest AM E, G, H: 6, 5, 4 + Solid Harmonics ordering: gaussian + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:12 2023 + + => Loading Basis Set <= + + Name: CC-PVDZ + Role: ORBITAL + Keyword: BASIS + atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs + + + --------------------------------------------------------- + SCF + by Justin Turney, Rob Parrish, Andy Simmonett + and Daniel G. A. Smith + RHF Reference + 12 Threads, 3906 MiB Core + --------------------------------------------------------- + + ==> Geometry <== + + Molecular point group: c1 + Full point group: C1 + + Geometry (in Bohr), charge = 0, multiplicity = 1: + + Center X Y Z Mass + ------------ ----------------- ----------------- ----------------- ----------------- + O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 + H 1.014772354948 0.516731894601 -0.003521781729 1.007825032230 + H -1.014604531181 0.523775458058 0.003521781729 1.007825032230 + + Running in c1 symmetry. + + Rotational constants: A = 97.99640 B = 29.00689 C = 22.38187 [cm^-1] + Rotational constants: A = 2937858.15555 B = 869604.75508 C = 670991.54523 [MHz] + Nuclear repulsion = 14.148589068649530 + + Charge = 0 + Multiplicity = 1 + Electrons = 10 + Nalpha = 5 + Nbeta = 5 + + ==> Algorithm <== + + SCF Algorithm Type is PK. + DIIS enabled. + MOM disabled. + Fractional occupation disabled. + Guess Type is SAD. + Energy threshold = 1.00e-11 + Density threshold = 1.00e-11 + Integral threshold = 1.00e-12 + + ==> Primary Basis <== + + Basis Set: CC-PVDZ + Blend: CC-PVDZ + Number of shells: 12 + Number of basis functions: 24 + Number of Cartesian functions: 25 + Spherical Harmonics?: true + Max angular momentum: 2 + + ==> Integral Setup <== + + Using in-core PK algorithm. + Calculation information: + Number of atoms: 3 + Number of AO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Integral cutoff 1.00e-12 + Number of threads: 12 + + Performing in-core PK + Using 90300 doubles for integral storage. + We computed 7838 shell quartets total. + Whereas there are 3081 unique shell quartets. + 154.40 percent of shell quartets recomputed by reordering. + + ==> DiskJK: Disk-Based J/K Matrices <== + + J tasked: Yes + K tasked: Yes + wK tasked: No + Memory [MiB]: 2929 + Schwarz Cutoff: 1E-12 + + OpenMP threads: 12 + + Minimum eigenvalue in the overlap matrix is 1.2965516709E-02. + Reciprocal condition number of the overlap matrix is 2.9964258142E-03. + Using symmetric orthogonalization. + + ==> Pre-Iterations <== + + SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). + + ------------------------- + Irrep Nso Nmo + ------------------------- + A 24 24 + ------------------------- + Total 24 24 + ------------------------- + + ==> Iterations <== + + Total Energy Delta E RMS |[F,P]| + + @RHF iter SAD: -75.49064129567779 -7.54906e+01 0.00000e+00 + @RHF iter 1: -75.38422196213912 1.06419e-01 2.22319e-02 ADIIS/DIIS + @RHF iter 2: -75.45957422966720 -7.53523e-02 9.28013e-03 ADIIS/DIIS + @RHF iter 3: -75.47383732307149 -1.42631e-02 8.89598e-04 ADIIS/DIIS + @RHF iter 4: -75.47408593833859 -2.48615e-04 8.75749e-05 DIIS + @RHF iter 5: -75.47408817284138 -2.23450e-06 1.11166e-05 DIIS + @RHF iter 6: -75.47408822349119 -5.06498e-08 2.05433e-06 DIIS + @RHF iter 7: -75.47408822551790 -2.02671e-09 2.94948e-07 DIIS + @RHF iter 8: -75.47408822556571 -4.78053e-11 4.48980e-08 DIIS + @RHF iter 9: -75.47408822556697 -1.26477e-12 5.49549e-09 DIIS + @RHF iter 10: -75.47408822556702 -4.26326e-14 8.96187e-10 DIIS + @RHF iter 11: -75.47408822556697 4.26326e-14 5.95670e-11 DIIS + @RHF iter 12: -75.47408822556699 -1.42109e-14 8.90218e-12 DIIS + Energy and wave function converged. + + + ==> Post-Iterations <== + + Orbital Energies [Eh] + --------------------- + + Doubly Occupied: + + 1A -20.490015 2A -1.562279 3A -0.980323 + 4A -0.599455 5A -0.534161 + + Virtual: + + 6A 0.228782 7A 0.275686 8A 1.055499 + 9A 1.090890 10A 1.137146 11A 1.219689 + 12A 1.320467 13A 1.546546 14A 1.559880 + 15A 2.048675 16A 2.053001 17A 2.285661 + 18A 3.339131 19A 3.453093 20A 3.462695 + 21A 3.816173 22A 3.832297 23A 4.816640 + 24A 5.425850 + + Final Occupation by Irrep: + A + DOCC [ 5 ] + NA [ 5 ] + NB [ 5 ] + + @RHF Final Energy: -75.47408822556699 + + => Energetics <= + + Nuclear Repulsion Energy = 14.1485890686495299 + One-Electron Energy = -130.9128894142576200 + Two-Electron Energy = 41.2902121200411187 + Total Energy = -75.4740882255669732 + +Computation Completed + + +Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] + +Properties computed using the SCF density matrix + + + Multipole Moments: + + ------------------------------------------------------------------------------------ + Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) + ------------------------------------------------------------------------------------ + + L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] + Dipole X : 0.0006490 0.0000832 0.0007322 + Dipole Y : 0.0689521 0.5160160 0.5849680 + Dipole Z : -0.0000022 0.0000000 -0.0000022 + Magnitude : 0.5849685 + + ------------------------------------------------------------------------------------ + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:12 2023 +Module time: + user time = 4.86 seconds = 0.08 minutes + system time = 0.37 seconds = 0.01 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6730.73 seconds = 112.18 minutes + system time = 540.08 seconds = 9.00 minutes + total time = 2094 seconds = 34.90 minutes + MINTS: Wrapper to libmints. + by Justin Turney + + Calculation information: + Number of threads: 12 + Number of atoms: 3 + Number of AO shells: 12 + Number of SO shells: 12 + Number of primitives: 32 + Number of atomic orbitals: 25 + Number of basis functions: 24 + + Number of irreps: 1 + Integral cutoff 1.00e-12 + Number of functions per irrep: [ 24 ] + + OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals + stored in file 35. + + Computing two-electron integrals...done + Computed 39947 non-zero two-electron integrals. + Stored in file 33. + + +*** tstart() called on beboplogin2 +*** at Fri Oct 13 13:36:12 2023 + + + Wfn Parameters: + -------------------- + Wavefunction = CCSD_T + Number of irreps = 1 + Number of MOs = 24 + Number of active MOs = 24 + AO-Basis = NONE + Semicanonical = false + Reference = RHF + Print Level = 1 + + IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR + ----- ----- ------ ------ ------ ------ ------ + A 24 0 5 0 19 0 + Transforming integrals... + IWL integrals will be deleted. + (OO|OO)... + Presorting SO-basis two-electron integrals. + Sorting File: SO Ints (nn|nn) nbuckets = 1 + Constructing frozen core operators + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OO|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (OV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OO)... + Starting first half-transformation. + Sorting half-transformed integrals. + First half integral transformation complete. + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|OV)... + Starting second half-transformation. + Two-electron integral transformation complete. + (VV|VV)... + Starting second half-transformation. + Two-electron integral transformation complete. + Frozen core energy = 0.00000000000000 + + Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) + Total: 0.130 (MW) / 1.043 (MB) + + Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) + Total: 0.034 (MW) / 0.274 (MB) + + Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) + Total: 0.009 (MW) / 0.072 (MB) + + Nuclear Rep. energy = 14.14858906864953 + SCF energy = -75.47408822556699 + One-electron energy = -130.91288941424833 + Two-electron energy = 41.29021212003188 + Reference energy = -75.47408822556692 + +*** tstop() called on beboplogin2 at Fri Oct 13 13:36:12 2023 +Module time: + user time = 1.44 seconds = 0.02 minutes + system time = 0.18 seconds = 0.00 minutes + total time = 0 seconds = 0.00 minutes +Total time: + user time = 6733.26 seconds = 112.22 minutes + system time = 540.39 seconds = 9.01 minutes + total time = 2094 seconds = 34.90 minutes + ************************** + * * + * CCENERGY * + * * + ************************** + + Nuclear Rep. energy (wfn) = 14.148589068649530 + SCF energy (wfn) = -75.474088225566987 + Reference energy (file100) = -75.474088225566916 + + Input parameters: + ----------------- + Wave function = CCSD_T + Reference wfn = RHF + Brueckner = No + Memory (Mbytes) = 4096.0 + Maxiter = 50 + R_Convergence = 1.0e-07 + E_Convergence = 1.0e-10 + Restart = Yes + DIIS = Yes + AO Basis = NONE + ABCD = NEW + Cache Level = 2 + Cache Type = LOW + Print Level = 1 + Num. of threads = 12 + # Amps to Print = 10 + Print MP2 Amps? = No + Analyze T2 Amps = No + Print Pair Ener = No + Local CC = No + SCS-MP2 = False + SCSN-MP2 = False + SCS-CCSD = False + +MP2 correlation energy -0.1809415189869051 + Solving CC Amplitude Equations + ------------------------------ + Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag + ---- --------------------- --------- ---------- ---------- ---------- -------- + 0 -0.180941518986905 0.000e+00 0.000000 0.000000 0.000000 0.089164 + 1 -0.187760524667147 1.805e-02 0.002944 0.006535 0.006535 0.094433 + 2 -0.189821267106031 4.990e-03 0.003429 0.007390 0.007390 0.096648 + 3 -0.189956692411759 1.029e-03 0.003635 0.007848 0.007848 0.096995 + 4 -0.189951867505696 2.306e-04 0.003655 0.007865 0.007865 0.097041 + 5 -0.189953524436709 5.993e-05 0.003660 0.007873 0.007873 0.097044 + 6 -0.189953255662495 1.918e-05 0.003661 0.007872 0.007872 0.097042 + 7 -0.189953173497900 3.521e-06 0.003661 0.007872 0.007872 0.097042 + 8 -0.189953188135702 4.671e-07 0.003661 0.007872 0.007872 0.097042 + 9 -0.189953183732220 7.151e-08 0.003661 0.007872 0.007872 0.097042 + 10 -0.189953184830858 1.302e-08 0.003661 0.007872 0.007872 0.097042 + 11 -0.189953184950324 2.576e-09 0.003661 0.007872 0.007872 0.097042 + 12 -0.189953185010709 4.624e-10 0.003661 0.007872 0.007872 0.097042 + 13 -0.189953185007857 7.662e-11 0.003661 0.007872 0.007872 0.097042 + + Iterations converged. + + + Largest TIA Amplitudes: + 2 1 0.0067426050 + 1 0 -0.0058199703 + 3 2 -0.0033014997 + 2 14 -0.0028007100 + 3 5 0.0025473084 + 4 3 -0.0022300118 + 1 5 -0.0018483280 + 2 17 0.0018062003 + 3 0 0.0017523580 + 3 7 0.0016779016 + + Largest TIjAb Amplitudes: + 4 4 3 3 -0.0438091048 + 3 3 2 2 -0.0371724950 + 3 4 2 3 -0.0281860143 + 4 3 3 2 -0.0281860143 + 2 2 6 6 -0.0258829750 + 2 2 5 5 -0.0226438697 + 2 4 6 3 -0.0185462461 + 4 2 3 6 -0.0185462461 + 3 3 9 9 -0.0182043689 + 2 3 6 2 -0.0177288171 + + SCF energy (wfn) = -75.474088225566987 + Reference energy (file100) = -75.474088225566916 + + Opposite-spin MP2 correlation energy = -0.133509295932743 + Same-spin MP2 correlation energy = -0.047432223054162 + Singles MP2 correlation energy = -0.000000000000000 + MP2 correlation energy = -0.180941518986905 + * MP2 total energy = -75.655029744553815 + + Opposite-spin CCSD correlation energy = -0.145095307156261 + Same-spin CCSD correlation energy = -0.044857877851596 + Singles CCSD correlation energy = 0.000000000000000 + CCSD correlation energy = -0.189953185007857 + * CCSD total energy = -75.664041410574768 + + ************************** + * * + * CCTRIPLES * + * * + ************************** + + + Wave function = CCSD_T + Reference wfn = RHF + + Nuclear Rep. energy (wfn) = 14.148589068649530 + SCF energy (wfn) = -75.474088225566987 + Reference energy (file100) = -75.474088225566916 + CCSD energy (file100) = -0.189953185007857 + Total CCSD energy (file100) = -75.664041410574768 + + Number of ijk index combinations: 35 + Memory available in words : 512000000 + Approx. words needed per explicit thread: 27436 + Number of threads for explicit ijk threading: 12 + + MKL num_threads set to 1 for explicit threading. + + (T) energy = -0.001988131468657 + * CCSD(T) total energy = -75.666029542043432 + + + Psi4 stopped on: Friday, 13 October 2023 01:36PM + Psi4 wall time for execution: 0:00:01.54 + + + //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// + // FiniteDifference Results // + //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<Wmbej : 5.083u 0.650s 0.286w 282 calls +F->Wmbej : 44.483u 4.850s 2.472w 282 calls +E->Wmbej : 12.933u 1.183s 0.705w 282 calls +X->Wmbej : 11.567u 0.683s 0.607w 282 calls +Z : 9.000u 1.067s 0.506w 282 calls +T2 Build : 259.250u 28.567s 14.392w 282 calls +BT2 : 148.817u 17.383s 8.310w 282 calls +ABCD:new : 260.883u 30.633s 14.576w 501 calls +ABCD:S : 65.600u 7.183s 3.652w 501 calls +ABCD:A : 57.533u 6.533s 3.200w 501 calls +ABCD:axpy : 123.300u 15.133s 6.915w 501 calls +FT2 : 14.550u 1.933s 0.827w 282 calls +WmbejT2 : 24.917u 2.867s 1.386w 282 calls +CT2 : 34.867u 3.533s 1.926w 282 calls +cchbar : 94.867u 11.600s 5.346w 22 calls +cclambda : 294.667u 31.967s 16.366w 22 calls +ccdensity : 642.900u 85.083s 47.738w 22 calls + +-------------------------------------------------------------------------------------- +DFH: sparsity prep : 6.750u 0.383s 0.580w 29 calls +| Libint2ERI::Libint2ERI : 4.367u 0.250s 0.444w 29 calls +DFH: initialize() : 15.150u 1.367s 0.848w 29 calls +| Libint2ERI::Libint2ERI : 3.267u 0.283s 0.181w 377 calls +| DFH: AO Construction : 1.217u 0.050s 0.066w 29 calls +| DFH: AO-Met. Contraction : 0.467u 0.017s 0.023w 29 calls +HF: Form core H : 6.700u 0.433s 0.362w 60 calls +HF: Form S/X : 0.950u 0.150s 0.053w 60 calls +HF: Guess : 85.033u 6.433s 4.576w 60 calls +| SAD Guess : 82.483u 6.300s 4.435w 60 calls +HF: Form G : 31.150u 2.233s 1.654w 748 calls +| JK: D : 0.500u 0.067s 0.021w 748 calls +| JK: USO2AO : 0.067u 0.017s 0.006w 748 calls +| JK: JK : 29.283u 1.867s 1.559w 748 calls +| | DFH: compute_JK() : 1.933u 0.133s 0.111w 362 calls +| | | DFH: Grabbing AOs : 0.033u 0.000s 0.002w 362 calls +| | | DFH: compute_J : 0.717u 0.067s 0.030w 362 calls +| | | DFH: compute_K : 0.600u 0.017s 0.040w 362 calls +| | PK computes JK : 27.133u 1.717s 1.434w 386 calls +| JK: AO2USO : 0.083u 0.000s 0.005w 748 calls +HF: Form F : 0.417u 0.017s 0.019w 748 calls +HF: Form D : 0.333u 0.050s 0.016w 748 calls +HF: DIIS : 55.500u 3.783s 2.974w 688 calls +HF: Form C : 13.733u 0.617s 0.714w 688 calls +DFMP2 Singles : 0.050u 0.000s 0.003w 29 calls +DFMP2 Aia : 34.783u 2.367s 1.855w 29 calls +| Libint2ERI::Libint2ERI : 29.700u 1.967s 1.585w 348 calls +| DFMP2 (A|mn) : 1.350u 0.017s 0.067w 29 calls +| DFMP2 (A|mn)C_mi : 0.100u 0.000s 0.007w 29 calls +| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.001w 29 calls +| DFMP2 Aia Write : 0.167u 0.017s 0.007w 29 calls +DFMP2 Bia : 2.250u 0.117s 0.121w 8 calls +| DFMP2 Metric : 1.950u 0.067s 0.103w 8 calls +| | Libint2ERI::Libint2ERI : 0.067u 0.017s 0.003w 96 calls +| DFMP2 Aia Read : 0.050u 0.000s 0.003w 8 calls +| DFMP2 (ia|A)(A|Q) : 0.017u 0.017s 0.001w 8 calls +| DFMP2 Bia Write : 0.033u 0.000s 0.002w 8 calls +DFMP2 Energy : 0.267u 0.017s 0.015w 8 calls +| DFMP2 Bia Read : 0.000u 0.000s 0.001w 16 calls +DFMP2 iaB : 4.883u 0.333s 0.263w 21 calls +| DFMP2 Metric : 3.367u 0.183s 0.176w 21 calls +| | Libint2ERI::Libint2ERI : 0.117u 0.017s 0.009w 252 calls +| DFMP2 Aia Read : 0.133u 0.000s 0.008w 21 calls +| DFMP2 (ia|A)(A|Q) : 0.067u 0.000s 0.002w 21 calls +| DFMP2 Bia Write : 0.083u 0.000s 0.005w 21 calls +| DFMP2 Bia Read : 0.000u 0.000s 0.001w 21 calls +| DFMP2 (ia|B)(B|Q) : 0.033u 0.000s 0.002w 21 calls +| DFMP2 Cia Write : 0.067u 0.000s 0.005w 21 calls +DFMP2 aiB : 0.750u 0.150s 0.045w 21 calls +DFMP2 Tij : 0.983u 0.050s 0.057w 21 calls +| DFMP2 Bia Read : 0.017u 0.017s 0.002w 42 calls +| DFMP2 Cia Read : 0.033u 0.000s 0.001w 21 calls +| DFMP2 I : 0.117u 0.017s 0.004w 21 calls +| DFMP2 T2 : 0.033u 0.000s 0.002w 21 calls +| DFMP2 G : 0.033u 0.000s 0.003w 21 calls +| DFMP2 Pab : 0.050u 0.000s 0.002w 21 calls +| DFMP2 Gia Write : 0.050u 0.000s 0.005w 21 calls +DFMP2 Tab : 1.200u 0.117s 0.063w 21 calls +| DFMP2 Bai Read : 0.033u 0.000s 0.001w 21 calls +| DFMP2 Qai Read : 0.000u 0.000s 0.001w 21 calls +| DFMP2 I : 0.017u 0.017s 0.003w 21 calls +| DFMP2 T2 : 0.350u 0.000s 0.016w 21 calls +| DFMP2 Pij : 0.150u 0.000s 0.004w 21 calls +DFMP2 gamma : 0.750u 0.083s 0.044w 21 calls +| DFMP2 Gia Read : 0.000u 0.000s 0.001w 21 calls +| DFMP2 Cia Read : 0.050u 0.000s 0.001w 21 calls +| DFMP2 g : 0.017u 0.000s 0.003w 21 calls +DFMP2 Gia : 1.317u 0.233s 0.078w 21 calls +| DFMP2 Gia Read : 0.067u 0.000s 0.001w 21 calls +| DFMP2 aiG Write : 0.200u 0.033s 0.015w 21 calls +DFMP2 AB^x : 2.533u 0.200s 0.175w 21 calls +| Libint2ERI::Libint2ERI : 0.017u 0.000s 0.001w 21 calls +DFMP2 Amn^x : 28.667u 1.833s 1.601w 21 calls +| Libint2ERI::Libint2ERI : 23.283u 1.467s 1.242w 252 calls +DFMP2 L : 29.333u 2.533s 1.655w 21 calls +| Libint2ERI::Libint2ERI : 25.483u 2.167s 1.435w 252 calls +DFMP2 P : 0.533u 0.083s 0.033w 21 calls +DFMP2 W : 0.600u 0.033s 0.033w 21 calls +DFMP2 Z : 20.200u 1.517s 1.085w 21 calls +| DFH: sparsity prep : 4.183u 0.283s 0.222w 21 calls +| | Libint2ERI::Libint2ERI : 2.250u 0.183s 0.119w 21 calls +| DFH: initialize() : 9.867u 0.800s 0.535w 21 calls +| | Libint2ERI::Libint2ERI : 1.500u 0.100s 0.081w 273 calls +| | DFH: AO Construction : 0.917u 0.067s 0.046w 21 calls +| | DFH: AO-Met. Contraction : 0.300u 0.017s 0.017w 21 calls +| JK: D : 0.100u 0.017s 0.005w 230 calls +| JK: USO2AO : 0.050u 0.000s 0.003w 230 calls +| JK: JK : 2.567u 0.167s 0.137w 230 calls +| | DFH: compute_JK() : 2.483u 0.167s 0.132w 230 calls +| | | DFH: Grabbing AOs : 0.067u 0.000s 0.002w 230 calls +| | | DFH: compute_J : 0.300u 0.017s 0.021w 230 calls +| | | DFH: compute_K : 1.117u 0.083s 0.059w 230 calls +| JK: AO2USO : 0.033u 0.000s 0.002w 230 calls +DFMP2 grad : 61.733u 3.883s 3.288w 21 calls +| Grad: V T Perturb : 2.033u 0.100s 0.107w 21 calls +| Grad: S : 0.850u 0.000s 0.046w 21 calls +| Grad: JK : 57.000u 3.517s 3.025w 21 calls +| | CorrGrad: Amn : 23.500u 1.433s 1.248w 21 calls +| | | Libint2ERI::Libint2ERI : 19.833u 1.117s 1.054w 252 calls +| | CorrGrad: AB : 4.233u 0.217s 0.221w 21 calls +| | | Libint2ERI::Libint2ERI : 0.150u 0.017s 0.009w 252 calls +| | CorrGrad: UV : 0.117u 0.017s 0.010w 21 calls +| | CorrGrad: ABx : 1.283u 0.117s 0.067w 21 calls +| | | Libint2ERI::Libint2ERI : 0.017u 0.000s 0.001w 21 calls +| | CorrGrad: Amnx : 26.067u 1.417s 1.375w 21 calls +| | | Libint2ERI::Libint2ERI : 21.633u 1.317s 1.148w 252 calls +Total PK formation time : 108.817u 7.900s 7.905w 31 calls +| Libint2ERI::Libint2ERI : 44.800u 5.333s 4.511w 403 calls +Libint2ERI::Libint2ERI : 9.867u 0.600s 0.540w 53 calls +ccenergy : 761.867u 84.867s 42.602w 31 calls +| F build : 44.750u 3.817s 2.426w 282 calls +| Wmbej build : 77.033u 7.633s 4.233w 282 calls +| | C->Wmbej : 5.083u 0.650s 0.286w 282 calls +| | F->Wmbej : 44.483u 4.850s 2.472w 282 calls +| | E->Wmbej : 12.933u 1.183s 0.705w 282 calls +| | X->Wmbej : 11.567u 0.683s 0.607w 282 calls +| Z : 9.000u 1.067s 0.506w 282 calls +| T2 Build : 259.250u 28.567s 14.392w 282 calls +| | BT2 : 148.817u 17.383s 8.310w 282 calls +| | | ABCD:new : 148.750u 17.383s 8.306w 282 calls +| | | | ABCD:S : 37.383u 4.333s 2.088w 282 calls +| | | | ABCD:A : 33.000u 3.600s 1.830w 282 calls +| | | | ABCD:axpy : 70.083u 8.417s 3.925w 282 calls +| | FT2 : 14.550u 1.933s 0.827w 282 calls +| | WmbejT2 : 24.917u 2.867s 1.386w 282 calls +| | CT2 : 34.867u 3.533s 1.926w 282 calls +cchbar : 94.867u 11.600s 5.346w 22 calls +cclambda : 294.667u 31.967s 16.366w 22 calls +| ABCD:new : 112.133u 13.250s 6.270w 219 calls +| | ABCD:S : 28.217u 2.850s 1.564w 219 calls +| | ABCD:A : 24.533u 2.933s 1.370w 219 calls +| | ABCD:axpy : 53.217u 6.717s 2.989w 219 calls +ccdensity : 642.900u 85.083s 47.738w 22 calls + +************************************************************************************** + +Host: beboplogin3 + +Timers On : Fri Oct 13 10:54:33 2023 +Timers Off: Fri Oct 13 10:54:34 2023 + +Wall Time: 1.62 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin3 + +Timers On : Fri Oct 13 10:54:21 2023 +Timers Off: Fri Oct 13 11:45:25 2023 + +Wall Time: 3063.91 seconds + + Time (seconds) +Module User System Wall Calls +Total PK formation time : 1915.317u 150.250s 142.531w 547 calls +Libint2ERI::Libint2ERI : 948.783u 130.433s 92.937w 7658 calls +HF: Form core H : 204.167u 26.617s 11.611w 547 calls +HF: Form S/X : 10.000u 0.683s 0.544w 547 calls +HF: Guess : 936.050u 86.517s 51.316w 547 calls +SAD Guess : 911.700u 85.217s 50.030w 547 calls +HF: Form G : 513.217u 29.117s 27.184w 7163 calls +JK: D : 3.667u 0.400s 0.195w 7163 calls +JK: USO2AO : 1.150u 0.150s 0.062w 7163 calls +JK: JK : 496.350u 27.167s 26.236w 7163 calls +PK computes JK : 493.650u 26.867s 26.100w 7163 calls +JK: AO2USO : 0.883u 0.083s 0.047w 7163 calls +HF: Form F : 4.317u 0.233s 0.213w 7163 calls +HF: Form D : 2.867u 0.250s 0.161w 7163 calls +HF: DIIS : 539.350u 33.267s 28.718w 6616 calls +HF: Form C : 132.500u 6.367s 6.938w 6616 calls +ccenergy : 16908.617u 1834.200s 944.496w 547 calls +F build : 999.167u 79.817s 53.996w 6634 calls +Wmbej build : 1747.267u 169.817s 96.079w 6634 calls +C->Wmbej : 107.733u 12.917s 6.060w 6634 calls +F->Wmbej : 1010.933u 108.283s 56.021w 6634 calls +E->Wmbej : 292.300u 27.283s 16.065w 6634 calls +X->Wmbej : 269.067u 14.383s 14.203w 6634 calls +Z : 212.383u 28.333s 12.073w 6634 calls +T2 Build : 6091.717u 659.617s 338.076w 6634 calls +BT2 : 3523.050u 401.867s 196.501w 6634 calls +ABCD:new : 3520.950u 401.617s 196.398w 6634 calls +ABCD:S : 907.217u 101.150s 50.508w 6634 calls +ABCD:A : 796.867u 86.950s 44.227w 6634 calls +ABCD:axpy : 1626.433u 193.033s 91.084w 6634 calls +FT2 : 349.550u 42.500s 19.742w 6634 calls +WmbejT2 : 579.433u 62.183s 32.134w 6634 calls +CT2 : 815.783u 82.017s 44.996w 6634 calls +cctriples : 1255.283u 140.583s 70.294w 547 calls +ET_RHF : 780.400u 78.883s 42.987w 547 calls + +-------------------------------------------------------------------------------------- +Total PK formation time : 1915.317u 150.250s 142.531w 547 calls +| Libint2ERI::Libint2ERI : 838.767u 120.317s 86.944w 7111 calls +HF: Form core H : 204.167u 26.617s 11.611w 547 calls +HF: Form S/X : 10.000u 0.683s 0.544w 547 calls +HF: Guess : 936.050u 86.517s 51.316w 547 calls +| SAD Guess : 911.700u 85.217s 50.030w 547 calls +HF: Form G : 513.217u 29.117s 27.184w 7163 calls +| JK: D : 3.667u 0.400s 0.195w 7163 calls +| JK: USO2AO : 1.150u 0.150s 0.062w 7163 calls +| JK: JK : 496.350u 27.167s 26.236w 7163 calls +| | PK computes JK : 493.650u 26.867s 26.100w 7163 calls +| JK: AO2USO : 0.883u 0.083s 0.047w 7163 calls +HF: Form F : 4.317u 0.233s 0.213w 7163 calls +HF: Form D : 2.867u 0.250s 0.161w 7163 calls +HF: DIIS : 539.350u 33.267s 28.718w 6616 calls +HF: Form C : 132.500u 6.367s 6.938w 6616 calls +Libint2ERI::Libint2ERI : 110.017u 10.117s 5.993w 547 calls +ccenergy : 16908.617u 1834.200s 944.496w 547 calls +| F build : 999.167u 79.817s 53.996w 6634 calls +| Wmbej build : 1747.267u 169.817s 96.079w 6634 calls +| | C->Wmbej : 107.733u 12.917s 6.060w 6634 calls +| | F->Wmbej : 1010.933u 108.283s 56.021w 6634 calls +| | E->Wmbej : 292.300u 27.283s 16.065w 6634 calls +| | X->Wmbej : 269.067u 14.383s 14.203w 6634 calls +| Z : 212.383u 28.333s 12.073w 6634 calls +| T2 Build : 6091.717u 659.617s 338.076w 6634 calls +| | BT2 : 3523.050u 401.867s 196.501w 6634 calls +| | | ABCD:new : 3520.950u 401.617s 196.398w 6634 calls +| | | | ABCD:S : 907.217u 101.150s 50.508w 6634 calls +| | | | ABCD:A : 796.867u 86.950s 44.227w 6634 calls +| | | | ABCD:axpy : 1626.433u 193.033s 91.084w 6634 calls +| | FT2 : 349.550u 42.500s 19.742w 6634 calls +| | WmbejT2 : 579.433u 62.183s 32.134w 6634 calls +| | CT2 : 815.783u 82.017s 44.996w 6634 calls +cctriples : 1255.283u 140.583s 70.294w 547 calls +| ET_RHF : 780.400u 78.883s 42.987w 547 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 11:52:14 2023 +Timers Off: Fri Oct 13 11:54:34 2023 + +Wall Time: 140.05 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 78.883u 4.150s 4.159w 129 calls +build grid : 37.667u 1.917s 1.981w 129 calls +post-process grid : 40.700u 2.183s 2.158w 129 calls +DFH: sparsity prep : 28.950u 1.583s 1.812w 129 calls +Libint2ERI::Libint2ERI : 62.667u 3.433s 3.588w 3621 calls +DFH: initialize() : 60.800u 3.733s 3.247w 129 calls +DFH: AO Construction : 5.550u 0.117s 0.287w 129 calls +DFH: AO-Met. Contraction : 2.250u 0.067s 0.116w 129 calls +HF: Form core H : 14.017u 0.950s 0.745w 129 calls +HF: Form S/X : 2.267u 0.100s 0.120w 129 calls +HF: Guess : 173.033u 10.617s 9.187w 129 calls +SAD Guess : 167.233u 10.317s 8.881w 129 calls +HF: Form G : 542.267u 4.917s 27.477w 1209 calls +RV: Form V : 529.117u 4.067s 26.781w 1209 calls +Properties : 84.073p 735585 calls +Functional : 111.462p 735585 calls +V_xc : 156.873p 668656 calls +JK: D : 0.783u 0.067s 0.032w 1209 calls +JK: USO2AO : 0.300u 0.000s 0.012w 1209 calls +JK: JK : 9.250u 0.633s 0.485w 1209 calls +DFH: compute_JK() : 8.800u 0.583s 0.453w 1209 calls +DFH: Grabbing AOs : 0.300u 0.050s 0.008w 1209 calls +DFH: compute_J : 3.117u 0.250s 0.155w 1209 calls +DFH: compute_K : 3.183u 0.100s 0.171w 1209 calls +JK: AO2USO : 0.100u 0.017s 0.008w 1209 calls +HF: Form F : 0.533u 0.033s 0.036w 1209 calls +HF: Form D : 0.483u 0.050s 0.028w 1209 calls +HF: DIIS : 97.417u 6.300s 5.172w 1080 calls +HF: Form C : 22.667u 1.117s 1.173w 1080 calls +Grad: V T Perturb : 10.733u 0.617s 0.560w 121 calls +Grad: S : 5.200u 0.150s 0.270w 121 calls +Grad: JK : 195.300u 11.283s 10.490w 121 calls +JKGrad: Amn : 68.800u 3.867s 3.645w 121 calls +JKGrad: Awmn : 0.017u 0.000s 0.001w 121 calls +JKGrad: AB : 22.150u 1.350s 1.164w 121 calls +JKGrad: UV : 0.433u 0.083s 0.028w 121 calls +JKGrad: ABx : 8.183u 0.383s 0.458w 121 calls +JKGrad: Amnx : 86.050u 4.167s 4.637w 121 calls +Grad: XC : 114.183u 1.467s 5.783w 121 calls +V_xc gradient : 17.124p 66929 calls + +-------------------------------------------------------------------------------------- +V: Grid : 78.883u 4.150s 4.159w 129 calls +| build grid : 37.667u 1.917s 1.981w 129 calls +| post-process grid : 40.700u 2.183s 2.158w 129 calls +DFH: sparsity prep : 28.950u 1.583s 1.812w 129 calls +| Libint2ERI::Libint2ERI : 18.250u 0.983s 1.234w 129 calls +DFH: initialize() : 60.800u 3.733s 3.247w 129 calls +| Libint2ERI::Libint2ERI : 13.800u 0.800s 0.735w 1677 calls +| DFH: AO Construction : 5.550u 0.117s 0.287w 129 calls +| DFH: AO-Met. Contraction : 2.250u 0.067s 0.116w 129 calls +HF: Form core H : 14.017u 0.950s 0.745w 129 calls +HF: Form S/X : 2.267u 0.100s 0.120w 129 calls +HF: Guess : 173.033u 10.617s 9.187w 129 calls +| SAD Guess : 167.233u 10.317s 8.881w 129 calls +HF: Form G : 542.267u 4.917s 27.477w 1209 calls +| RV: Form V : 529.117u 4.067s 26.781w 1209 calls +| | Properties : 53.615p 668656 calls +| | Functional : 102.369p 668656 calls +| | V_xc : 156.873p 668656 calls +| JK: D : 0.783u 0.067s 0.032w 1209 calls +| JK: USO2AO : 0.300u 0.000s 0.012w 1209 calls +| JK: JK : 9.250u 0.633s 0.485w 1209 calls +| | DFH: compute_JK() : 8.800u 0.583s 0.453w 1209 calls +| | | DFH: Grabbing AOs : 0.300u 0.050s 0.008w 1209 calls +| | | DFH: compute_J : 3.117u 0.250s 0.155w 1209 calls +| | | DFH: compute_K : 3.183u 0.100s 0.171w 1209 calls +| JK: AO2USO : 0.100u 0.017s 0.008w 1209 calls +HF: Form F : 0.533u 0.033s 0.036w 1209 calls +HF: Form D : 0.483u 0.050s 0.028w 1209 calls +HF: DIIS : 97.417u 6.300s 5.172w 1080 calls +HF: Form C : 22.667u 1.117s 1.173w 1080 calls +Grad: V T Perturb : 10.733u 0.617s 0.560w 121 calls +Grad: S : 5.200u 0.150s 0.270w 121 calls +Grad: JK : 195.300u 11.283s 10.490w 121 calls +| JKGrad: Amn : 68.800u 3.867s 3.645w 121 calls +| | Libint2ERI::Libint2ERI : 14.333u 0.717s 0.753w 121 calls +| JKGrad: Awmn : 0.017u 0.000s 0.001w 121 calls +| JKGrad: AB : 22.150u 1.350s 1.164w 121 calls +| | Libint2ERI::Libint2ERI : 1.133u 0.117s 0.055w 1452 calls +| JKGrad: UV : 0.433u 0.083s 0.028w 121 calls +| JKGrad: ABx : 8.183u 0.383s 0.458w 121 calls +| | Libint2ERI::Libint2ERI : 0.083u 0.017s 0.006w 121 calls +| JKGrad: Amnx : 86.050u 4.167s 4.637w 121 calls +| | Libint2ERI::Libint2ERI : 15.067u 0.800s 0.805w 121 calls +Grad: XC : 114.183u 1.467s 5.783w 121 calls +| Properties : 30.458p 66929 calls +| Functional : 9.094p 66929 calls +| V_xc gradient : 17.124p 66929 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 11:54:45 2023 +Timers Off: Fri Oct 13 11:55:18 2023 + +Wall Time: 32.66 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 11:55:28 2023 +Timers Off: Fri Oct 13 11:55:30 2023 + +Wall Time: 1.60 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 11:55:24 2023 +Timers Off: Fri Oct 13 12:00:32 2023 + +Wall Time: 307.63 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 80.367u 4.233s 4.235w 129 calls +build grid : 39.650u 1.850s 2.086w 129 calls +post-process grid : 40.267u 2.333s 2.129w 129 calls +DFH: sparsity prep : 28.633u 1.683s 1.725w 129 calls +Libint2ERI::Libint2ERI : 62.133u 3.900s 3.462w 3621 calls +DFH: initialize() : 121.350u 8.650s 6.532w 129 calls +Libint2ErfERI::Libint2ErfERI : 221.683u 12.833s 11.728w 1702 calls +DFH: AO Construction : 5.683u 0.133s 0.287w 129 calls +DFH: AO-Met. Contraction : 4.033u 0.150s 0.203w 258 calls +DFH: wAO Construction : 15.900u 0.350s 0.823w 129 calls +DFH: wAO Copy : 2.183u 0.050s 0.114w 129 calls +HF: Form core H : 13.767u 0.933s 0.734w 129 calls +HF: Form S/X : 2.267u 0.100s 0.118w 129 calls +HF: Guess : 172.100u 10.400s 9.131w 129 calls +SAD Guess : 166.567u 10.133s 8.831w 129 calls +HF: Form G : 573.183u 5.617s 28.965w 1283 calls +RV: Form V : 548.767u 4.017s 27.660w 1283 calls +Properties : 87.817p 777109 calls +Functional : 105.966p 777109 calls +V_xc : 167.927p 710142 calls +JK: D : 0.733u 0.050s 0.033w 1283 calls +JK: USO2AO : 0.233u 0.017s 0.014w 1283 calls +JK: JK : 20.200u 1.367s 1.087w 1283 calls +DFH: compute_JK() : 8.983u 0.833s 0.468w 1283 calls +DFH: Grabbing AOs : 0.283u 0.017s 0.009w 1283 calls +DFH: compute_J : 2.733u 0.283s 0.152w 1283 calls +DFH: compute_K : 3.417u 0.283s 0.179w 1283 calls +DFH: compute_wK() : 10.167u 0.483s 0.557w 1283 calls +JK: AO2USO : 0.267u 0.000s 0.009w 1283 calls +HF: Form F : 0.867u 0.033s 0.038w 1283 calls +HF: Form D : 0.400u 0.017s 0.030w 1283 calls +HF: DIIS : 101.283u 6.850s 5.379w 1154 calls +HF: Form C : 23.533u 0.983s 1.249w 1154 calls +Grad: V T Perturb : 10.383u 0.617s 0.545w 121 calls +Grad: S : 4.917u 0.250s 0.262w 121 calls +Grad: JK : 579.617u 43.917s 31.318w 121 calls +JKGrad: Amn : 70.233u 4.400s 3.730w 121 calls +JKGrad: Awmn : 218.300u 11.600s 11.502w 121 calls +JKGrad: AB : 23.967u 1.567s 1.268w 121 calls +JKGrad: UV : 0.867u 0.200s 0.054w 121 calls +JKGrad: ABx : 8.450u 0.300s 0.473w 121 calls +JKGrad: Amnx : 238.000u 22.967s 13.144w 121 calls +Grad: XC : 113.167u 1.583s 5.738w 121 calls +V_xc gradient : 17.185p 66967 calls + +-------------------------------------------------------------------------------------- +V: Grid : 80.367u 4.233s 4.235w 129 calls +| build grid : 39.650u 1.850s 2.086w 129 calls +| post-process grid : 40.267u 2.333s 2.129w 129 calls +DFH: sparsity prep : 28.633u 1.683s 1.725w 129 calls +| Libint2ERI::Libint2ERI : 18.200u 1.200s 1.154w 129 calls +DFH: initialize() : 121.350u 8.650s 6.532w 129 calls +| Libint2ERI::Libint2ERI : 13.983u 0.833s 0.730w 1677 calls +| Libint2ErfERI::Libint2ErfERI : 14.800u 0.867s 0.786w 129 calls +| DFH: AO Construction : 5.683u 0.133s 0.287w 129 calls +| DFH: AO-Met. Contraction : 4.033u 0.150s 0.203w 258 calls +| DFH: wAO Construction : 15.900u 0.350s 0.823w 129 calls +| DFH: wAO Copy : 2.183u 0.050s 0.114w 129 calls +HF: Form core H : 13.767u 0.933s 0.734w 129 calls +HF: Form S/X : 2.267u 0.100s 0.118w 129 calls +HF: Guess : 172.100u 10.400s 9.131w 129 calls +| SAD Guess : 166.567u 10.133s 8.831w 129 calls +HF: Form G : 573.183u 5.617s 28.965w 1283 calls +| RV: Form V : 548.767u 4.017s 27.660w 1283 calls +| | Properties : 57.178p 710142 calls +| | Functional : 97.713p 710142 calls +| | V_xc : 167.927p 710142 calls +| JK: D : 0.733u 0.050s 0.033w 1283 calls +| JK: USO2AO : 0.233u 0.017s 0.014w 1283 calls +| JK: JK : 20.200u 1.367s 1.087w 1283 calls +| | DFH: compute_JK() : 8.983u 0.833s 0.468w 1283 calls +| | | DFH: Grabbing AOs : 0.283u 0.017s 0.009w 1283 calls +| | | DFH: compute_J : 2.733u 0.283s 0.152w 1283 calls +| | | DFH: compute_K : 3.417u 0.283s 0.179w 1283 calls +| | DFH: compute_wK() : 10.167u 0.483s 0.557w 1283 calls +| JK: AO2USO : 0.267u 0.000s 0.009w 1283 calls +HF: Form F : 0.867u 0.033s 0.038w 1283 calls +HF: Form D : 0.400u 0.017s 0.030w 1283 calls +HF: DIIS : 101.283u 6.850s 5.379w 1154 calls +HF: Form C : 23.533u 0.983s 1.249w 1154 calls +Grad: V T Perturb : 10.383u 0.617s 0.545w 121 calls +Grad: S : 4.917u 0.250s 0.262w 121 calls +Grad: JK : 579.617u 43.917s 31.318w 121 calls +| JKGrad: Amn : 70.233u 4.400s 3.730w 121 calls +| | Libint2ERI::Libint2ERI : 14.067u 0.800s 0.743w 121 calls +| JKGrad: Awmn : 218.300u 11.600s 11.502w 121 calls +| | Libint2ErfERI::Libint2ErfERI : 190.583u 11.000s 10.076w 1452 calls +| JKGrad: AB : 23.967u 1.567s 1.268w 121 calls +| | Libint2ERI::Libint2ERI : 1.033u 0.083s 0.055w 1452 calls +| JKGrad: UV : 0.867u 0.200s 0.054w 121 calls +| JKGrad: ABx : 8.450u 0.300s 0.473w 121 calls +| | Libint2ERI::Libint2ERI : 0.150u 0.017s 0.006w 121 calls +| JKGrad: Amnx : 238.000u 22.967s 13.144w 121 calls +| | Libint2ERI::Libint2ERI : 14.700u 0.967s 0.773w 121 calls +| | Libint2ErfERI::Libint2ErfERI : 16.300u 0.967s 0.866w 121 calls +Grad: XC : 113.167u 1.583s 5.738w 121 calls +| Properties : 30.639p 66967 calls +| Functional : 8.253p 66967 calls +| V_xc gradient : 17.185p 66967 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:00:44 2023 +Timers Off: Fri Oct 13 12:00:45 2023 + +Wall Time: 1.42 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:00:39 2023 +Timers Off: Fri Oct 13 12:04:10 2023 + +Wall Time: 211.57 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 1.667u 0.100s 0.091w 2 calls +build grid : 1.017u 0.067s 0.056w 2 calls +post-process grid : 0.650u 0.033s 0.034w 2 calls + +-------------------------------------------------------------------------------------- +V: Grid : 1.667u 0.100s 0.091w 2 calls +| build grid : 1.017u 0.067s 0.056w 2 calls +| post-process grid : 0.650u 0.033s 0.034w 2 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:04:32 2023 +Timers Off: Fri Oct 13 12:04:33 2023 + +Wall Time: 1.47 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:04:23 2023 +Timers Off: Fri Oct 13 12:27:22 2023 + +Wall Time: 1379.04 seconds + + Time (seconds) +Module User System Wall Calls +Total PK formation time : 1671.050u 170.533s 92.935w 863 calls +Libint2ERI::Libint2ERI : 1471.333u 157.150s 82.294w 12082 calls +HF: Form core H : 98.683u 8.150s 5.381w 863 calls +HF: Form S/X : 4.233u 0.450s 0.226w 863 calls +HF: Guess : 1195.917u 96.800s 64.655w 863 calls +SAD Guess : 1157.300u 94.817s 62.630w 863 calls +HF: Form G : 51.917u 5.467s 2.834w 11371 calls +JK: D : 2.883u 0.150s 0.199w 11371 calls +JK: USO2AO : 1.917u 0.233s 0.097w 11371 calls +JK: JK : 34.167u 3.500s 1.860w 11371 calls +PK computes JK : 30.533u 3.183s 1.684w 11371 calls +JK: AO2USO : 1.467u 0.300s 0.079w 11371 calls +HF: Form F : 4.017u 0.350s 0.198w 11371 calls +HF: Form D : 2.217u 0.433s 0.134w 11371 calls +HF: DIIS : 799.817u 46.883s 42.415w 10508 calls +HF: Form C : 96.967u 8.400s 5.286w 10508 calls +ccenergy : 10014.450u 1235.250s 568.577w 863 calls +F build : 205.733u 19.150s 11.251w 10331 calls +Wmbej build : 460.817u 50.333s 25.469w 10331 calls +C->Wmbej : 22.050u 2.683s 1.247w 10331 calls +F->Wmbej : 258.833u 30.933s 14.446w 10331 calls +E->Wmbej : 65.167u 7.717s 3.669w 10331 calls +X->Wmbej : 92.117u 6.583s 4.914w 10331 calls +Z : 26.900u 2.617s 1.513w 10331 calls +T2 Build : 1061.433u 109.283s 58.511w 10331 calls +BT2 : 464.900u 52.083s 25.835w 10331 calls +ABCD:new : 461.850u 51.850s 25.679w 10331 calls +ABCD:S : 26.267u 2.717s 1.468w 10331 calls +ABCD:A : 25.133u 2.867s 1.431w 10331 calls +ABCD:axpy : 356.433u 40.833s 19.853w 10331 calls +FT2 : 46.233u 5.217s 2.539w 10331 calls +WmbejT2 : 145.500u 13.483s 7.989w 10331 calls +CT2 : 221.417u 21.300s 12.109w 10331 calls +cctriples : 715.267u 92.317s 40.797w 863 calls +ET_RHF : 65.300u 6.600s 3.583w 863 calls + +-------------------------------------------------------------------------------------- +Total PK formation time : 1671.050u 170.533s 92.935w 863 calls +| Libint2ERI::Libint2ERI : 1398.000u 152.883s 78.424w 11219 calls +HF: Form core H : 98.683u 8.150s 5.381w 863 calls +HF: Form S/X : 4.233u 0.450s 0.226w 863 calls +HF: Guess : 1195.917u 96.800s 64.655w 863 calls +| SAD Guess : 1157.300u 94.817s 62.630w 863 calls +HF: Form G : 51.917u 5.467s 2.834w 11371 calls +| JK: D : 2.883u 0.150s 0.199w 11371 calls +| JK: USO2AO : 1.917u 0.233s 0.097w 11371 calls +| JK: JK : 34.167u 3.500s 1.860w 11371 calls +| | PK computes JK : 30.533u 3.183s 1.684w 11371 calls +| JK: AO2USO : 1.467u 0.300s 0.079w 11371 calls +HF: Form F : 4.017u 0.350s 0.198w 11371 calls +HF: Form D : 2.217u 0.433s 0.134w 11371 calls +HF: DIIS : 799.817u 46.883s 42.415w 10508 calls +HF: Form C : 96.967u 8.400s 5.286w 10508 calls +Libint2ERI::Libint2ERI : 73.333u 4.267s 3.870w 863 calls +ccenergy : 10014.450u 1235.250s 568.577w 863 calls +| F build : 205.733u 19.150s 11.251w 10331 calls +| Wmbej build : 460.817u 50.333s 25.469w 10331 calls +| | C->Wmbej : 22.050u 2.683s 1.247w 10331 calls +| | F->Wmbej : 258.833u 30.933s 14.446w 10331 calls +| | E->Wmbej : 65.167u 7.717s 3.669w 10331 calls +| | X->Wmbej : 92.117u 6.583s 4.914w 10331 calls +| Z : 26.900u 2.617s 1.513w 10331 calls +| T2 Build : 1061.433u 109.283s 58.511w 10331 calls +| | BT2 : 464.900u 52.083s 25.835w 10331 calls +| | | ABCD:new : 461.850u 51.850s 25.679w 10331 calls +| | | | ABCD:S : 26.267u 2.717s 1.468w 10331 calls +| | | | ABCD:A : 25.133u 2.867s 1.431w 10331 calls +| | | | ABCD:axpy : 356.433u 40.833s 19.853w 10331 calls +| | FT2 : 46.233u 5.217s 2.539w 10331 calls +| | WmbejT2 : 145.500u 13.483s 7.989w 10331 calls +| | CT2 : 221.417u 21.300s 12.109w 10331 calls +cctriples : 715.267u 92.317s 40.797w 863 calls +| ET_RHF : 65.300u 6.600s 3.583w 863 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:27:35 2023 +Timers Off: Fri Oct 13 12:29:16 2023 + +Wall Time: 101.30 seconds + + Time (seconds) +Module User System Wall Calls +DFH: sparsity prep : 3.883u 0.233s 0.426w 55 calls +Libint2ERI::Libint2ERI : 7.533u 0.667s 0.802w 1460 calls +DFH: initialize() : 14.617u 1.333s 1.080w 55 calls +DFH: AO Construction : 1.133u 0.017s 0.057w 55 calls +DFH: AO-Met. Contraction : 0.300u 0.017s 0.021w 55 calls +HF: Form core H : 3.333u 0.183s 0.175w 55 calls +HF: Form S/X : 0.450u 0.100s 0.025w 55 calls +HF: Guess : 70.017u 5.700s 3.785w 55 calls +SAD Guess : 67.583u 5.583s 3.658w 55 calls +HF: Form G : 3.067u 0.417s 0.191w 577 calls +JK: D : 0.267u 0.033s 0.012w 577 calls +JK: USO2AO : 0.083u 0.000s 0.005w 577 calls +JK: JK : 1.917u 0.317s 0.129w 577 calls +DFH: compute_JK() : 1.683u 0.217s 0.118w 577 calls +DFH: Grabbing AOs : 0.067u 0.017s 0.004w 577 calls +DFH: compute_J : 0.500u 0.083s 0.034w 577 calls +DFH: compute_K : 0.450u 0.033s 0.041w 577 calls +JK: AO2USO : 0.083u 0.000s 0.004w 577 calls +HF: Form F : 0.233u 0.067s 0.010w 577 calls +HF: Form D : 0.050u 0.000s 0.008w 577 calls +HF: DIIS : 40.633u 2.417s 2.146w 522 calls +HF: Form C : 6.567u 0.367s 0.369w 522 calls +Grad: V T Perturb : 2.167u 0.117s 0.113w 46 calls +Grad: S : 1.050u 0.017s 0.058w 46 calls +Grad: JK : 40.767u 3.667s 2.354w 46 calls +JKGrad: Amn : 9.900u 0.850s 0.540w 46 calls +JKGrad: Awmn : 0.000u 0.000s 0.000w 46 calls +JKGrad: AB : 8.900u 0.617s 0.469w 46 calls +JKGrad: UV : 0.133u 0.000s 0.008w 46 calls +JKGrad: ABx : 4.567u 0.217s 0.264w 46 calls +JKGrad: Amnx : 11.900u 1.167s 0.758w 46 calls +Grad: XC : 0.000u 0.000s 0.000w 46 calls + +-------------------------------------------------------------------------------------- +DFH: sparsity prep : 3.883u 0.233s 0.426w 55 calls +| Libint2ERI::Libint2ERI : 1.300u 0.167s 0.286w 55 calls +DFH: initialize() : 14.617u 1.333s 1.080w 55 calls +| Libint2ERI::Libint2ERI : 1.967u 0.267s 0.289w 715 calls +| DFH: AO Construction : 1.133u 0.017s 0.057w 55 calls +| DFH: AO-Met. Contraction : 0.300u 0.017s 0.021w 55 calls +HF: Form core H : 3.333u 0.183s 0.175w 55 calls +HF: Form S/X : 0.450u 0.100s 0.025w 55 calls +HF: Guess : 70.017u 5.700s 3.785w 55 calls +| SAD Guess : 67.583u 5.583s 3.658w 55 calls +HF: Form G : 3.067u 0.417s 0.191w 577 calls +| JK: D : 0.267u 0.033s 0.012w 577 calls +| JK: USO2AO : 0.083u 0.000s 0.005w 577 calls +| JK: JK : 1.917u 0.317s 0.129w 577 calls +| | DFH: compute_JK() : 1.683u 0.217s 0.118w 577 calls +| | | DFH: Grabbing AOs : 0.067u 0.017s 0.004w 577 calls +| | | DFH: compute_J : 0.500u 0.083s 0.034w 577 calls +| | | DFH: compute_K : 0.450u 0.033s 0.041w 577 calls +| JK: AO2USO : 0.083u 0.000s 0.004w 577 calls +HF: Form F : 0.233u 0.067s 0.010w 577 calls +HF: Form D : 0.050u 0.000s 0.008w 577 calls +HF: DIIS : 40.633u 2.417s 2.146w 522 calls +HF: Form C : 6.567u 0.367s 0.369w 522 calls +Grad: V T Perturb : 2.167u 0.117s 0.113w 46 calls +Grad: S : 1.050u 0.017s 0.058w 46 calls +Grad: JK : 40.767u 3.667s 2.354w 46 calls +| JKGrad: Amn : 9.900u 0.850s 0.540w 46 calls +| | Libint2ERI::Libint2ERI : 1.000u 0.033s 0.053w 46 calls +| JKGrad: Awmn : 0.000u 0.000s 0.000w 46 calls +| JKGrad: AB : 8.900u 0.617s 0.469w 46 calls +| | Libint2ERI::Libint2ERI : 2.183u 0.167s 0.116w 552 calls +| JKGrad: UV : 0.133u 0.000s 0.008w 46 calls +| JKGrad: ABx : 4.567u 0.217s 0.264w 46 calls +| | Libint2ERI::Libint2ERI : 0.167u 0.000s 0.006w 46 calls +| JKGrad: Amnx : 11.900u 1.167s 0.758w 46 calls +| | Libint2ERI::Libint2ERI : 0.917u 0.033s 0.052w 46 calls +Grad: XC : 0.000u 0.000s 0.000w 46 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:29:25 2023 +Timers Off: Fri Oct 13 12:32:21 2023 + +Wall Time: 176.05 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 30.267u 1.783s 1.601w 53 calls +build grid : 14.383u 0.767s 0.759w 53 calls +post-process grid : 15.700u 1.000s 0.836w 53 calls +DFH: sparsity prep : 5.000u 0.450s 0.422w 53 calls +Libint2ERI::Libint2ERI : 6.483u 0.500s 0.497w 1417 calls +DFH: initialize() : 15.767u 1.350s 0.861w 53 calls +DFH: AO Construction : 0.717u 0.033s 0.040w 53 calls +DFH: AO-Met. Contraction : 0.167u 0.000s 0.010w 53 calls +HF: Form core H : 3.333u 0.183s 0.180w 53 calls +HF: Form S/X : 0.117u 0.000s 0.010w 53 calls +HF: Guess : 67.917u 5.950s 3.701w 53 calls +SAD Guess : 65.750u 5.817s 3.580w 53 calls +HF: Form G : 98.917u 1.367s 5.035w 468 calls +RV: Form V : 96.650u 1.133s 4.912w 468 calls +Properties : 12.197p 283395 calls +Functional : 41.961p 283395 calls +V_xc : 10.146p 258527 calls +JK: D : 0.100u 0.033s 0.005w 468 calls +JK: USO2AO : 0.067u 0.000s 0.004w 468 calls +JK: JK : 1.367u 0.133s 0.071w 468 calls +DFH: compute_JK() : 1.200u 0.100s 0.063w 468 calls +DFH: Grabbing AOs : 0.000u 0.000s 0.003w 468 calls +DFH: compute_J : 0.350u 0.033s 0.015w 468 calls +DFH: compute_K : 0.467u 0.033s 0.021w 468 calls +JK: AO2USO : 0.067u 0.000s 0.003w 468 calls +HF: Form F : 0.150u 0.000s 0.008w 468 calls +HF: Form D : 0.133u 0.017s 0.006w 468 calls +HF: DIIS : 30.917u 2.050s 1.638w 415 calls +HF: Form C : 3.633u 0.367s 0.198w 415 calls +Grad: V T Perturb : 2.250u 0.117s 0.122w 45 calls +Grad: S : 1.083u 0.017s 0.058w 45 calls +Grad: JK : 43.633u 4.317s 2.499w 45 calls +JKGrad: Amn : 15.233u 1.750s 0.852w 45 calls +JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls +JKGrad: AB : 7.633u 0.400s 0.401w 45 calls +JKGrad: UV : 0.150u 0.000s 0.009w 45 calls +JKGrad: ABx : 2.600u 0.200s 0.138w 45 calls +JKGrad: Amnx : 12.333u 1.117s 0.770w 45 calls +Grad: XC : 20.783u 0.433s 1.053w 45 calls +V_xc gradient : 2.391p 24868 calls + +-------------------------------------------------------------------------------------- +V: Grid : 30.267u 1.783s 1.601w 53 calls +| build grid : 14.383u 0.767s 0.759w 53 calls +| post-process grid : 15.700u 1.000s 0.836w 53 calls +DFH: sparsity prep : 5.000u 0.450s 0.422w 53 calls +| Libint2ERI::Libint2ERI : 2.550u 0.283s 0.293w 53 calls +DFH: initialize() : 15.767u 1.350s 0.861w 53 calls +| Libint2ERI::Libint2ERI : 1.367u 0.117s 0.071w 689 calls +| DFH: AO Construction : 0.717u 0.033s 0.040w 53 calls +| DFH: AO-Met. Contraction : 0.167u 0.000s 0.010w 53 calls +HF: Form core H : 3.333u 0.183s 0.180w 53 calls +HF: Form S/X : 0.117u 0.000s 0.010w 53 calls +HF: Guess : 67.917u 5.950s 3.701w 53 calls +| SAD Guess : 65.750u 5.817s 3.580w 53 calls +HF: Form G : 98.917u 1.367s 5.035w 468 calls +| RV: Form V : 96.650u 1.133s 4.912w 468 calls +| | Properties : 7.653p 258527 calls +| | Functional : 38.565p 258527 calls +| | V_xc : 10.146p 258527 calls +| JK: D : 0.100u 0.033s 0.005w 468 calls +| JK: USO2AO : 0.067u 0.000s 0.004w 468 calls +| JK: JK : 1.367u 0.133s 0.071w 468 calls +| | DFH: compute_JK() : 1.200u 0.100s 0.063w 468 calls +| | | DFH: Grabbing AOs : 0.000u 0.000s 0.003w 468 calls +| | | DFH: compute_J : 0.350u 0.033s 0.015w 468 calls +| | | DFH: compute_K : 0.467u 0.033s 0.021w 468 calls +| JK: AO2USO : 0.067u 0.000s 0.003w 468 calls +HF: Form F : 0.150u 0.000s 0.008w 468 calls +HF: Form D : 0.133u 0.017s 0.006w 468 calls +HF: DIIS : 30.917u 2.050s 1.638w 415 calls +HF: Form C : 3.633u 0.367s 0.198w 415 calls +Grad: V T Perturb : 2.250u 0.117s 0.122w 45 calls +Grad: S : 1.083u 0.017s 0.058w 45 calls +Grad: JK : 43.633u 4.317s 2.499w 45 calls +| JKGrad: Amn : 15.233u 1.750s 0.852w 45 calls +| | Libint2ERI::Libint2ERI : 1.083u 0.067s 0.056w 45 calls +| JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls +| JKGrad: AB : 7.633u 0.400s 0.401w 45 calls +| | Libint2ERI::Libint2ERI : 0.383u 0.017s 0.019w 540 calls +| JKGrad: UV : 0.150u 0.000s 0.009w 45 calls +| JKGrad: ABx : 2.600u 0.200s 0.138w 45 calls +| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.002w 45 calls +| JKGrad: Amnx : 12.333u 1.117s 0.770w 45 calls +| | Libint2ERI::Libint2ERI : 1.100u 0.017s 0.056w 45 calls +Grad: XC : 20.783u 0.433s 1.053w 45 calls +| Properties : 4.544p 24868 calls +| Functional : 3.396p 24868 calls +| V_xc gradient : 2.391p 24868 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:32:33 2023 +Timers Off: Fri Oct 13 12:33:41 2023 + +Wall Time: 68.06 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 33.333u 1.733s 1.753w 53 calls +build grid : 16.633u 0.750s 0.871w 53 calls +post-process grid : 16.500u 0.967s 0.874w 53 calls +DFH: sparsity prep : 11.550u 0.750s 0.854w 53 calls +Libint2ERI::Libint2ERI : 24.450u 1.550s 1.520w 1417 calls +DFH: initialize() : 25.383u 1.733s 1.384w 53 calls +DFH: AO Construction : 2.250u 0.083s 0.119w 53 calls +DFH: AO-Met. Contraction : 0.867u 0.067s 0.048w 53 calls +HF: Form core H : 5.800u 0.367s 0.313w 53 calls +HF: Form S/X : 1.000u 0.083s 0.049w 53 calls +HF: Guess : 71.850u 4.733s 3.829w 53 calls +SAD Guess : 69.483u 4.700s 3.705w 53 calls +HF: Form G : 213.083u 2.067s 10.870w 469 calls +RV: Form V : 208.000u 1.600s 10.610w 469 calls +Properties : 32.037p 285500 calls +Functional : 44.065p 285500 calls +V_xc : 62.497p 260491 calls +JK: D : 0.217u 0.000s 0.012w 469 calls +JK: USO2AO : 0.167u 0.000s 0.005w 469 calls +JK: JK : 3.467u 0.350s 0.179w 469 calls +DFH: compute_JK() : 3.217u 0.333s 0.167w 469 calls +DFH: Grabbing AOs : 0.083u 0.017s 0.003w 469 calls +DFH: compute_J : 1.117u 0.117s 0.054w 469 calls +DFH: compute_K : 1.200u 0.117s 0.064w 469 calls +JK: AO2USO : 0.083u 0.000s 0.003w 469 calls +HF: Form F : 0.217u 0.000s 0.014w 469 calls +HF: Form D : 0.183u 0.017s 0.011w 469 calls +HF: DIIS : 37.417u 2.267s 1.981w 416 calls +HF: Form C : 8.550u 0.333s 0.446w 416 calls +Grad: V T Perturb : 4.033u 0.133s 0.208w 45 calls +Grad: S : 1.900u 0.133s 0.100w 45 calls +Grad: JK : 72.000u 4.350s 3.894w 45 calls +JKGrad: Amn : 25.383u 1.450s 1.343w 45 calls +JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls +JKGrad: AB : 8.100u 0.600s 0.428w 45 calls +JKGrad: UV : 0.150u 0.050s 0.010w 45 calls +JKGrad: ABx : 3.083u 0.117s 0.179w 45 calls +JKGrad: Amnx : 31.700u 1.750s 1.722w 45 calls +Grad: XC : 42.567u 0.600s 2.153w 45 calls +V_xc gradient : 6.353p 25009 calls + +-------------------------------------------------------------------------------------- +V: Grid : 33.333u 1.733s 1.753w 53 calls +| build grid : 16.633u 0.750s 0.871w 53 calls +| post-process grid : 16.500u 0.967s 0.874w 53 calls +DFH: sparsity prep : 11.550u 0.750s 0.854w 53 calls +| Libint2ERI::Libint2ERI : 7.317u 0.567s 0.617w 53 calls +DFH: initialize() : 25.383u 1.733s 1.384w 53 calls +| Libint2ERI::Libint2ERI : 5.717u 0.283s 0.307w 689 calls +| DFH: AO Construction : 2.250u 0.083s 0.119w 53 calls +| DFH: AO-Met. Contraction : 0.867u 0.067s 0.048w 53 calls +HF: Form core H : 5.800u 0.367s 0.313w 53 calls +HF: Form S/X : 1.000u 0.083s 0.049w 53 calls +HF: Guess : 71.850u 4.733s 3.829w 53 calls +| SAD Guess : 69.483u 4.700s 3.705w 53 calls +HF: Form G : 213.083u 2.067s 10.870w 469 calls +| RV: Form V : 208.000u 1.600s 10.610w 469 calls +| | Properties : 20.739p 260491 calls +| | Functional : 40.681p 260491 calls +| | V_xc : 62.497p 260491 calls +| JK: D : 0.217u 0.000s 0.012w 469 calls +| JK: USO2AO : 0.167u 0.000s 0.005w 469 calls +| JK: JK : 3.467u 0.350s 0.179w 469 calls +| | DFH: compute_JK() : 3.217u 0.333s 0.167w 469 calls +| | | DFH: Grabbing AOs : 0.083u 0.017s 0.003w 469 calls +| | | DFH: compute_J : 1.117u 0.117s 0.054w 469 calls +| | | DFH: compute_K : 1.200u 0.117s 0.064w 469 calls +| JK: AO2USO : 0.083u 0.000s 0.003w 469 calls +HF: Form F : 0.217u 0.000s 0.014w 469 calls +HF: Form D : 0.183u 0.017s 0.011w 469 calls +HF: DIIS : 37.417u 2.267s 1.981w 416 calls +HF: Form C : 8.550u 0.333s 0.446w 416 calls +Grad: V T Perturb : 4.033u 0.133s 0.208w 45 calls +Grad: S : 1.900u 0.133s 0.100w 45 calls +Grad: JK : 72.000u 4.350s 3.894w 45 calls +| JKGrad: Amn : 25.383u 1.450s 1.343w 45 calls +| | Libint2ERI::Libint2ERI : 5.233u 0.300s 0.277w 45 calls +| JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls +| JKGrad: AB : 8.100u 0.600s 0.428w 45 calls +| | Libint2ERI::Libint2ERI : 0.467u 0.050s 0.021w 540 calls +| JKGrad: UV : 0.150u 0.050s 0.010w 45 calls +| JKGrad: ABx : 3.083u 0.117s 0.179w 45 calls +| | Libint2ERI::Libint2ERI : 0.067u 0.000s 0.002w 45 calls +| JKGrad: Amnx : 31.700u 1.750s 1.722w 45 calls +| | Libint2ERI::Libint2ERI : 5.650u 0.350s 0.296w 45 calls +Grad: XC : 42.567u 0.600s 2.153w 45 calls +| Properties : 11.298p 25009 calls +| Functional : 3.383p 25009 calls +| V_xc gradient : 6.353p 25009 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:33:53 2023 +Timers Off: Fri Oct 13 12:33:55 2023 + +Wall Time: 2.30 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:33:49 2023 +Timers Off: Fri Oct 13 12:35:32 2023 + +Wall Time: 102.82 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 30.067u 1.717s 1.587w 53 calls +build grid : 13.483u 0.667s 0.709w 53 calls +post-process grid : 16.400u 1.033s 0.869w 53 calls +DFH: sparsity prep : 12.333u 0.783s 0.887w 53 calls +Libint2ERI::Libint2ERI : 25.117u 1.500s 1.560w 1417 calls +DFH: initialize() : 49.067u 3.450s 2.642w 53 calls +Libint2ErfERI::Libint2ErfERI : 84.917u 4.917s 4.489w 638 calls +DFH: AO Construction : 2.317u 0.033s 0.122w 53 calls +DFH: AO-Met. Contraction : 1.583u 0.017s 0.080w 106 calls +DFH: wAO Construction : 5.950u 0.183s 0.307w 53 calls +DFH: wAO Copy : 0.933u 0.050s 0.046w 53 calls +HF: Form core H : 5.967u 0.317s 0.313w 53 calls +HF: Form S/X : 0.983u 0.017s 0.054w 53 calls +HF: Guess : 72.150u 4.350s 3.824w 53 calls +SAD Guess : 69.750u 4.150s 3.700w 53 calls +HF: Form G : 234.517u 2.150s 11.847w 515 calls +RV: Form V : 224.150u 1.600s 11.302w 515 calls +Properties : 34.293p 311419 calls +Functional : 42.401p 311419 calls +V_xc : 69.624p 286389 calls +JK: D : 0.183u 0.050s 0.014w 515 calls +JK: USO2AO : 0.100u 0.000s 0.005w 515 calls +JK: JK : 8.533u 0.400s 0.456w 515 calls +DFH: compute_JK() : 3.433u 0.250s 0.193w 515 calls +DFH: Grabbing AOs : 0.100u 0.000s 0.004w 515 calls +DFH: compute_J : 0.933u 0.117s 0.065w 515 calls +DFH: compute_K : 1.433u 0.067s 0.072w 515 calls +DFH: compute_wK() : 4.600u 0.133s 0.238w 515 calls +JK: AO2USO : 0.050u 0.017s 0.004w 515 calls +HF: Form F : 0.267u 0.017s 0.017w 515 calls +HF: Form D : 0.117u 0.017s 0.012w 515 calls +HF: DIIS : 40.450u 2.750s 2.153w 462 calls +HF: Form C : 9.800u 0.550s 0.508w 462 calls +Grad: V T Perturb : 4.017u 0.217s 0.215w 45 calls +Grad: S : 1.983u 0.117s 0.103w 45 calls +Grad: JK : 223.067u 16.817s 12.148w 45 calls +JKGrad: Amn : 26.983u 1.633s 1.428w 45 calls +JKGrad: Awmn : 81.433u 4.450s 4.295w 45 calls +JKGrad: AB : 8.933u 0.533s 0.473w 45 calls +JKGrad: UV : 0.283u 0.033s 0.021w 45 calls +JKGrad: ABx : 3.783u 0.183s 0.233w 45 calls +JKGrad: Amnx : 93.000u 8.800s 5.202w 45 calls +Grad: XC : 42.550u 0.683s 2.161w 45 calls +V_xc gradient : 6.340p 25030 calls + +-------------------------------------------------------------------------------------- +V: Grid : 30.067u 1.717s 1.587w 53 calls +| build grid : 13.483u 0.667s 0.709w 53 calls +| post-process grid : 16.400u 1.033s 0.869w 53 calls +DFH: sparsity prep : 12.333u 0.783s 0.887w 53 calls +| Libint2ERI::Libint2ERI : 7.817u 0.483s 0.645w 53 calls +DFH: initialize() : 49.067u 3.450s 2.642w 53 calls +| Libint2ERI::Libint2ERI : 5.833u 0.333s 0.310w 689 calls +| Libint2ErfERI::Libint2ErfERI : 6.433u 0.467s 0.339w 53 calls +| DFH: AO Construction : 2.317u 0.033s 0.122w 53 calls +| DFH: AO-Met. Contraction : 1.583u 0.017s 0.080w 106 calls +| DFH: wAO Construction : 5.950u 0.183s 0.307w 53 calls +| DFH: wAO Copy : 0.933u 0.050s 0.046w 53 calls +HF: Form core H : 5.967u 0.317s 0.313w 53 calls +HF: Form S/X : 0.983u 0.017s 0.054w 53 calls +HF: Guess : 72.150u 4.350s 3.824w 53 calls +| SAD Guess : 69.750u 4.150s 3.700w 53 calls +HF: Form G : 234.517u 2.150s 11.847w 515 calls +| RV: Form V : 224.150u 1.600s 11.302w 515 calls +| | Properties : 22.953p 286389 calls +| | Functional : 39.333p 286389 calls +| | V_xc : 69.624p 286389 calls +| JK: D : 0.183u 0.050s 0.014w 515 calls +| JK: USO2AO : 0.100u 0.000s 0.005w 515 calls +| JK: JK : 8.533u 0.400s 0.456w 515 calls +| | DFH: compute_JK() : 3.433u 0.250s 0.193w 515 calls +| | | DFH: Grabbing AOs : 0.100u 0.000s 0.004w 515 calls +| | | DFH: compute_J : 0.933u 0.117s 0.065w 515 calls +| | | DFH: compute_K : 1.433u 0.067s 0.072w 515 calls +| | DFH: compute_wK() : 4.600u 0.133s 0.238w 515 calls +| JK: AO2USO : 0.050u 0.017s 0.004w 515 calls +HF: Form F : 0.267u 0.017s 0.017w 515 calls +HF: Form D : 0.117u 0.017s 0.012w 515 calls +HF: DIIS : 40.450u 2.750s 2.153w 462 calls +HF: Form C : 9.800u 0.550s 0.508w 462 calls +Grad: V T Perturb : 4.017u 0.217s 0.215w 45 calls +Grad: S : 1.983u 0.117s 0.103w 45 calls +Grad: JK : 223.067u 16.817s 12.148w 45 calls +| JKGrad: Amn : 26.983u 1.633s 1.428w 45 calls +| | Libint2ERI::Libint2ERI : 5.417u 0.350s 0.283w 45 calls +| JKGrad: Awmn : 81.433u 4.450s 4.295w 45 calls +| | Libint2ErfERI::Libint2ErfERI : 72.217u 4.133s 3.817w 540 calls +| JKGrad: AB : 8.933u 0.533s 0.473w 45 calls +| | Libint2ERI::Libint2ERI : 0.300u 0.017s 0.021w 540 calls +| JKGrad: UV : 0.283u 0.033s 0.021w 45 calls +| JKGrad: ABx : 3.783u 0.183s 0.233w 45 calls +| | Libint2ERI::Libint2ERI : 0.033u 0.000s 0.002w 45 calls +| JKGrad: Amnx : 93.000u 8.800s 5.202w 45 calls +| | Libint2ERI::Libint2ERI : 5.717u 0.317s 0.299w 45 calls +| | Libint2ErfERI::Libint2ErfERI : 6.267u 0.317s 0.333w 45 calls +Grad: XC : 42.550u 0.683s 2.161w 45 calls +| Properties : 11.340p 25030 calls +| Functional : 3.067p 25030 calls +| V_xc gradient : 6.340p 25030 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:35:52 2023 +Timers Off: Fri Oct 13 12:35:54 2023 + +Wall Time: 1.47 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:35:45 2023 +Timers Off: Fri Oct 13 12:47:16 2023 + +Wall Time: 691.35 seconds + + Time (seconds) +Module User System Wall Calls +Total PK formation time : 651.833u 66.883s 36.343w 331 calls +Libint2ERI::Libint2ERI : 574.350u 61.683s 32.203w 4634 calls +HF: Form core H : 36.500u 2.700s 1.985w 331 calls +HF: Form S/X : 1.667u 0.183s 0.093w 331 calls +HF: Guess : 466.217u 39.167s 25.278w 331 calls +SAD Guess : 451.817u 38.333s 24.510w 331 calls +HF: Form G : 19.633u 2.117s 1.074w 4285 calls +JK: D : 1.333u 0.100s 0.077w 4285 calls +JK: USO2AO : 0.850u 0.050s 0.037w 4285 calls +JK: JK : 12.500u 1.317s 0.700w 4285 calls +PK computes JK : 11.300u 1.200s 0.633w 4285 calls +JK: AO2USO : 0.717u 0.050s 0.030w 4285 calls +HF: Form F : 1.483u 0.283s 0.080w 4285 calls +HF: Form D : 0.917u 0.083s 0.052w 4285 calls +HF: DIIS : 303.750u 18.250s 16.082w 3954 calls +HF: Form C : 36.533u 3.167s 1.993w 3954 calls +ccenergy : 3838.350u 471.133s 217.773w 331 calls +F build : 80.367u 7.733s 4.397w 3947 calls +Wmbej build : 176.617u 18.450s 9.808w 3947 calls +C->Wmbej : 9.033u 0.683s 0.485w 3947 calls +F->Wmbej : 99.433u 10.883s 5.587w 3947 calls +E->Wmbej : 25.600u 3.533s 1.418w 3947 calls +X->Wmbej : 33.583u 2.383s 1.859w 3947 calls +Z : 10.950u 0.900s 0.584w 3947 calls +T2 Build : 409.017u 41.350s 22.519w 3947 calls +BT2 : 178.800u 19.900s 9.891w 3947 calls +ABCD:new : 177.833u 19.783s 9.831w 3947 calls +ABCD:S : 10.233u 0.817s 0.561w 3947 calls +ABCD:A : 9.767u 1.117s 0.545w 3947 calls +ABCD:axpy : 136.867u 16.133s 7.607w 3947 calls +FT2 : 17.217u 1.750s 0.975w 3947 calls +WmbejT2 : 57.033u 4.633s 3.073w 3947 calls +CT2 : 85.350u 8.283s 4.708w 3947 calls +cctriples : 277.133u 36.067s 15.817w 331 calls +ET_RHF : 25.033u 2.483s 1.381w 331 calls + +-------------------------------------------------------------------------------------- +Total PK formation time : 651.833u 66.883s 36.343w 331 calls +| Libint2ERI::Libint2ERI : 545.583u 60.050s 30.684w 4303 calls +HF: Form core H : 36.500u 2.700s 1.985w 331 calls +HF: Form S/X : 1.667u 0.183s 0.093w 331 calls +HF: Guess : 466.217u 39.167s 25.278w 331 calls +| SAD Guess : 451.817u 38.333s 24.510w 331 calls +HF: Form G : 19.633u 2.117s 1.074w 4285 calls +| JK: D : 1.333u 0.100s 0.077w 4285 calls +| JK: USO2AO : 0.850u 0.050s 0.037w 4285 calls +| JK: JK : 12.500u 1.317s 0.700w 4285 calls +| | PK computes JK : 11.300u 1.200s 0.633w 4285 calls +| JK: AO2USO : 0.717u 0.050s 0.030w 4285 calls +HF: Form F : 1.483u 0.283s 0.080w 4285 calls +HF: Form D : 0.917u 0.083s 0.052w 4285 calls +HF: DIIS : 303.750u 18.250s 16.082w 3954 calls +HF: Form C : 36.533u 3.167s 1.993w 3954 calls +Libint2ERI::Libint2ERI : 28.767u 1.633s 1.519w 331 calls +ccenergy : 3838.350u 471.133s 217.773w 331 calls +| F build : 80.367u 7.733s 4.397w 3947 calls +| Wmbej build : 176.617u 18.450s 9.808w 3947 calls +| | C->Wmbej : 9.033u 0.683s 0.485w 3947 calls +| | F->Wmbej : 99.433u 10.883s 5.587w 3947 calls +| | E->Wmbej : 25.600u 3.533s 1.418w 3947 calls +| | X->Wmbej : 33.583u 2.383s 1.859w 3947 calls +| Z : 10.950u 0.900s 0.584w 3947 calls +| T2 Build : 409.017u 41.350s 22.519w 3947 calls +| | BT2 : 178.800u 19.900s 9.891w 3947 calls +| | | ABCD:new : 177.833u 19.783s 9.831w 3947 calls +| | | | ABCD:S : 10.233u 0.817s 0.561w 3947 calls +| | | | ABCD:A : 9.767u 1.117s 0.545w 3947 calls +| | | | ABCD:axpy : 136.867u 16.133s 7.607w 3947 calls +| | FT2 : 17.217u 1.750s 0.975w 3947 calls +| | WmbejT2 : 57.033u 4.633s 3.073w 3947 calls +| | CT2 : 85.350u 8.283s 4.708w 3947 calls +cctriples : 277.133u 36.067s 15.817w 331 calls +| ET_RHF : 25.033u 2.483s 1.381w 331 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:47:28 2023 +Timers Off: Fri Oct 13 12:54:31 2023 + +Wall Time: 422.05 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 82.400u 4.450s 4.331w 129 calls +build grid : 40.117u 2.050s 2.097w 129 calls +post-process grid : 41.883u 2.367s 2.214w 129 calls +DFH: sparsity prep : 29.200u 1.783s 1.807w 129 calls +Libint2ERI::Libint2ERI : 63.300u 3.433s 3.593w 3621 calls +DFH: initialize() : 62.850u 5.067s 3.434w 129 calls +DFH: AO Construction : 5.467u 0.167s 0.282w 129 calls +DFH: AO-Met. Contraction : 2.083u 0.150s 0.114w 129 calls +HF: Form core H : 14.200u 0.967s 0.764w 129 calls +HF: Form S/X : 2.333u 0.050s 0.121w 129 calls +HF: Guess : 176.867u 12.550s 9.465w 129 calls +SAD Guess : 171.117u 12.267s 9.166w 129 calls +HF: Form G : 780.283u 5.800s 39.574w 1273 calls +RV: Form V : 767.250u 4.767s 38.863w 1273 calls +Properties : 166.520p 771485 calls +Functional : 148.485p 771485 calls +V_xc : 188.392p 704517 calls +JK: D : 0.750u 0.033s 0.035w 1273 calls +JK: USO2AO : 0.233u 0.000s 0.013w 1273 calls +JK: JK : 8.433u 0.800s 0.482w 1273 calls +DFH: compute_JK() : 7.750u 0.717s 0.448w 1273 calls +DFH: Grabbing AOs : 0.167u 0.000s 0.009w 1273 calls +DFH: compute_J : 2.383u 0.283s 0.145w 1273 calls +DFH: compute_K : 3.233u 0.217s 0.172w 1273 calls +JK: AO2USO : 0.183u 0.000s 0.009w 1273 calls +HF: Form F : 0.867u 0.017s 0.040w 1273 calls +HF: Form D : 0.450u 0.100s 0.030w 1273 calls +HF: DIIS : 102.233u 6.583s 5.432w 1144 calls +HF: Form C : 23.900u 1.050s 1.252w 1144 calls +Grad: V T Perturb : 10.900u 0.483s 0.570w 121 calls +Grad: S : 5.250u 0.283s 0.272w 121 calls +Grad: JK : 196.800u 11.567s 10.516w 121 calls +JKGrad: Amn : 68.800u 3.867s 3.636w 121 calls +JKGrad: Awmn : 0.000u 0.000s 0.001w 121 calls +JKGrad: AB : 22.000u 1.417s 1.167w 121 calls +JKGrad: UV : 0.367u 0.050s 0.028w 121 calls +JKGrad: ABx : 8.400u 0.433s 0.478w 121 calls +JKGrad: Amnx : 87.350u 4.283s 4.637w 121 calls +Grad: XC : 162.267u 2.183s 8.219w 121 calls +V_xc gradient : 32.270p 66968 calls + +-------------------------------------------------------------------------------------- +V: Grid : 82.400u 4.450s 4.331w 129 calls +| build grid : 40.117u 2.050s 2.097w 129 calls +| post-process grid : 41.883u 2.367s 2.214w 129 calls +DFH: sparsity prep : 29.200u 1.783s 1.807w 129 calls +| Libint2ERI::Libint2ERI : 18.300u 1.083s 1.222w 129 calls +DFH: initialize() : 62.850u 5.067s 3.434w 129 calls +| Libint2ERI::Libint2ERI : 13.967u 0.717s 0.741w 1677 calls +| DFH: AO Construction : 5.467u 0.167s 0.282w 129 calls +| DFH: AO-Met. Contraction : 2.083u 0.150s 0.114w 129 calls +HF: Form core H : 14.200u 0.967s 0.764w 129 calls +HF: Form S/X : 2.333u 0.050s 0.121w 129 calls +HF: Guess : 176.867u 12.550s 9.465w 129 calls +| SAD Guess : 171.117u 12.267s 9.166w 129 calls +HF: Form G : 780.283u 5.800s 39.574w 1273 calls +| RV: Form V : 767.250u 4.767s 38.863w 1273 calls +| | Properties : 128.975p 704517 calls +| | Functional : 137.107p 704517 calls +| | V_xc : 188.392p 704517 calls +| JK: D : 0.750u 0.033s 0.035w 1273 calls +| JK: USO2AO : 0.233u 0.000s 0.013w 1273 calls +| JK: JK : 8.433u 0.800s 0.482w 1273 calls +| | DFH: compute_JK() : 7.750u 0.717s 0.448w 1273 calls +| | | DFH: Grabbing AOs : 0.167u 0.000s 0.009w 1273 calls +| | | DFH: compute_J : 2.383u 0.283s 0.145w 1273 calls +| | | DFH: compute_K : 3.233u 0.217s 0.172w 1273 calls +| JK: AO2USO : 0.183u 0.000s 0.009w 1273 calls +HF: Form F : 0.867u 0.017s 0.040w 1273 calls +HF: Form D : 0.450u 0.100s 0.030w 1273 calls +HF: DIIS : 102.233u 6.583s 5.432w 1144 calls +HF: Form C : 23.900u 1.050s 1.252w 1144 calls +Grad: V T Perturb : 10.900u 0.483s 0.570w 121 calls +Grad: S : 5.250u 0.283s 0.272w 121 calls +Grad: JK : 196.800u 11.567s 10.516w 121 calls +| JKGrad: Amn : 68.800u 3.867s 3.636w 121 calls +| | Libint2ERI::Libint2ERI : 14.333u 0.817s 0.755w 121 calls +| JKGrad: Awmn : 0.000u 0.000s 0.001w 121 calls +| JKGrad: AB : 22.000u 1.417s 1.167w 121 calls +| | Libint2ERI::Libint2ERI : 1.000u 0.100s 0.056w 1452 calls +| JKGrad: UV : 0.367u 0.050s 0.028w 121 calls +| JKGrad: ABx : 8.400u 0.433s 0.478w 121 calls +| | Libint2ERI::Libint2ERI : 0.133u 0.000s 0.006w 121 calls +| JKGrad: Amnx : 87.350u 4.283s 4.637w 121 calls +| | Libint2ERI::Libint2ERI : 15.567u 0.717s 0.813w 121 calls +Grad: XC : 162.267u 2.183s 8.219w 121 calls +| Properties : 37.545p 66968 calls +| Functional : 11.378p 66968 calls +| V_xc gradient : 32.270p 66968 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:54:38 2023 +Timers Off: Fri Oct 13 12:58:36 2023 + +Wall Time: 237.09 seconds + + Time (seconds) +Module User System Wall Calls +V: Grid : 33.450u 1.700s 1.756w 53 calls +build grid : 16.367u 0.733s 0.859w 53 calls +post-process grid : 16.883u 0.967s 0.889w 53 calls +DFH: sparsity prep : 11.667u 0.667s 0.917w 53 calls +Libint2ERI::Libint2ERI : 24.683u 1.467s 1.590w 1417 calls +DFH: initialize() : 25.717u 2.100s 1.419w 53 calls +DFH: AO Construction : 2.367u 0.067s 0.119w 53 calls +DFH: AO-Met. Contraction : 0.850u 0.117s 0.051w 53 calls +HF: Form core H : 5.700u 0.383s 0.309w 53 calls +HF: Form S/X : 0.900u 0.083s 0.051w 53 calls +HF: Guess : 72.233u 5.183s 3.878w 53 calls +SAD Guess : 70.050u 5.117s 3.754w 53 calls +HF: Form G : 317.033u 2.400s 16.239w 513 calls +RV: Form V : 311.750u 1.883s 15.946w 513 calls +Properties : 65.719p 309737 calls +Functional : 61.751p 309737 calls +V_xc : 77.245p 284749 calls +JK: D : 0.250u 0.017s 0.013w 513 calls +JK: USO2AO : 0.117u 0.017s 0.005w 513 calls +JK: JK : 3.617u 0.383s 0.203w 513 calls +DFH: compute_JK() : 3.300u 0.383s 0.189w 513 calls +DFH: Grabbing AOs : 0.017u 0.033s 0.004w 513 calls +DFH: compute_J : 1.050u 0.150s 0.064w 513 calls +DFH: compute_K : 1.317u 0.083s 0.070w 513 calls +JK: AO2USO : 0.017u 0.000s 0.004w 513 calls +HF: Form F : 0.233u 0.050s 0.015w 513 calls +HF: Form D : 0.233u 0.017s 0.012w 513 calls +HF: DIIS : 40.567u 2.333s 2.146w 460 calls +HF: Form C : 9.683u 0.500s 0.502w 460 calls +Grad: V T Perturb : 3.917u 0.283s 0.205w 45 calls +Grad: S : 1.733u 0.083s 0.098w 45 calls +Grad: JK : 73.017u 4.400s 3.946w 45 calls +JKGrad: Amn : 25.983u 1.583s 1.377w 45 calls +JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls +JKGrad: AB : 7.967u 0.467s 0.425w 45 calls +JKGrad: UV : 0.183u 0.033s 0.010w 45 calls +JKGrad: ABx : 3.117u 0.183s 0.182w 45 calls +JKGrad: Amnx : 32.133u 1.600s 1.745w 45 calls +Grad: XC : 61.000u 0.750s 3.091w 45 calls +V_xc gradient : 12.033p 24988 calls + +-------------------------------------------------------------------------------------- +V: Grid : 33.450u 1.700s 1.756w 53 calls +| build grid : 16.367u 0.733s 0.859w 53 calls +| post-process grid : 16.883u 0.967s 0.889w 53 calls +DFH: sparsity prep : 11.667u 0.667s 0.917w 53 calls +| Libint2ERI::Libint2ERI : 7.400u 0.417s 0.677w 53 calls +DFH: initialize() : 25.717u 2.100s 1.419w 53 calls +| Libint2ERI::Libint2ERI : 5.800u 0.283s 0.305w 689 calls +| DFH: AO Construction : 2.367u 0.067s 0.119w 53 calls +| DFH: AO-Met. Contraction : 0.850u 0.117s 0.051w 53 calls +HF: Form core H : 5.700u 0.383s 0.309w 53 calls +HF: Form S/X : 0.900u 0.083s 0.051w 53 calls +HF: Guess : 72.233u 5.183s 3.878w 53 calls +| SAD Guess : 70.050u 5.117s 3.754w 53 calls +HF: Form G : 317.033u 2.400s 16.239w 513 calls +| RV: Form V : 311.750u 1.883s 15.946w 513 calls +| | Properties : 51.744p 284749 calls +| | Functional : 57.442p 284749 calls +| | V_xc : 77.245p 284749 calls +| JK: D : 0.250u 0.017s 0.013w 513 calls +| JK: USO2AO : 0.117u 0.017s 0.005w 513 calls +| JK: JK : 3.617u 0.383s 0.203w 513 calls +| | DFH: compute_JK() : 3.300u 0.383s 0.189w 513 calls +| | | DFH: Grabbing AOs : 0.017u 0.033s 0.004w 513 calls +| | | DFH: compute_J : 1.050u 0.150s 0.064w 513 calls +| | | DFH: compute_K : 1.317u 0.083s 0.070w 513 calls +| JK: AO2USO : 0.017u 0.000s 0.004w 513 calls +HF: Form F : 0.233u 0.050s 0.015w 513 calls +HF: Form D : 0.233u 0.017s 0.012w 513 calls +HF: DIIS : 40.567u 2.333s 2.146w 460 calls +HF: Form C : 9.683u 0.500s 0.502w 460 calls +Grad: V T Perturb : 3.917u 0.283s 0.205w 45 calls +Grad: S : 1.733u 0.083s 0.098w 45 calls +Grad: JK : 73.017u 4.400s 3.946w 45 calls +| JKGrad: Amn : 25.983u 1.583s 1.377w 45 calls +| | Libint2ERI::Libint2ERI : 5.500u 0.283s 0.288w 45 calls +| JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls +| JKGrad: AB : 7.967u 0.467s 0.425w 45 calls +| | Libint2ERI::Libint2ERI : 0.417u 0.067s 0.021w 540 calls +| JKGrad: UV : 0.183u 0.033s 0.010w 45 calls +| JKGrad: ABx : 3.117u 0.183s 0.182w 45 calls +| | Libint2ERI::Libint2ERI : 0.017u 0.017s 0.002w 45 calls +| JKGrad: Amnx : 32.133u 1.600s 1.745w 45 calls +| | Libint2ERI::Libint2ERI : 5.550u 0.400s 0.298w 45 calls +Grad: XC : 61.000u 0.750s 3.091w 45 calls +| Properties : 13.975p 24988 calls +| Functional : 4.309p 24988 calls +| V_xc gradient : 12.033p 24988 calls + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 12:58:49 2023 +Timers Off: Fri Oct 13 13:01:02 2023 + +Wall Time: 132.91 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** + +Host: beboplogin2 + +Timers On : Fri Oct 13 13:11:32 2023 +Timers Off: Fri Oct 13 13:11:37 2023 + +Wall Time: 5.34 seconds + + Time (seconds) +Module User System Wall Calls + +-------------------------------------------------------------------------------------- + +************************************************************************************** diff --git a/notebooks/3_exact_answer_sensitivity/vib/cache.0x+.json b/notebooks/3_exact_answer_sensitivity/vib/cache.0x+.json new file mode 100755 index 0000000..5f177d4 --- /dev/null +++ b/notebooks/3_exact_answer_sensitivity/vib/cache.0x+.json @@ -0,0 +1 @@ +{"forces": {"__ndarray__": [[3, 3], "float64", [-3.8284933523328335, -0.47692389472290747, 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\ No newline at end of file diff --git a/notebooks/data/README.md b/notebooks/data/README.md new file mode 100644 index 0000000..30c396e --- /dev/null +++ b/notebooks/data/README.md @@ -0,0 +1,3 @@ +# Input Structures and Exact Answers + +The `structures` directory holds input geometries for molecules in PubChem's JSON format. diff --git a/notebooks/data/structures/README.md b/notebooks/data/structures/README.md new file mode 100644 index 0000000..eea6f48 --- /dev/null +++ b/notebooks/data/structures/README.md @@ -0,0 +1 @@ +Conformers downloaded from PubChem in their JSON format diff --git a/notebooks/data/structures/butanol.json b/notebooks/data/structures/butanol.json new file mode 100644 index 0000000..601cee1 --- /dev/null +++ b/notebooks/data/structures/butanol.json @@ -0,0 +1,400 @@ +{ + "PC_Compounds": [ + { + "id": { + "id": { + "cid": 263 + } + }, + "atoms": { + "aid": [ + 1, + 2, + 3, + 4, + 5, + 6, + 7, + 8, + 9, + 10, + 11, + 12, + 13, + 14, + 15 + ], + "element": [ + 8, + 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}, + "value": { + "fval": -0.5 + } + }, + { + "urn": { + "label": "Mass", + "name": "Exact", + "datatype": 1, + "version": "2.2", + "software": "PubChem", + "source": "ncbi.nlm.nih.gov", + "release": "2021.10.14" + }, + "value": { + "sval": "18.010564683" + } + }, + { + "urn": { + "label": "Molecular Formula", + "datatype": 1, + "version": "2.2", + "software": "PubChem", + "source": "ncbi.nlm.nih.gov", + "release": "2021.10.14" + }, + "value": { + "sval": "H2O" + } + }, + { + "urn": { + "label": "Molecular Weight", + "datatype": 1, + "version": "2.2", + "software": "PubChem", + "source": "ncbi.nlm.nih.gov", + "release": "2021.10.14" + }, + "value": { + "sval": "18.015" + } + }, + { + "urn": { + "label": "SMILES", + "name": "Canonical", + "datatype": 1, + "version": "2.3.0", + "software": "OEChem", + "source": "OpenEye Scientific Software", + "release": "2021.10.14" + }, + "value": { + "sval": "O" + } + }, + { + "urn": { + "label": "SMILES", + "name": "Isomeric", + "datatype": 1, + 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b/notebooks/proof-of-concept/2_approximate-hessians.ipynb index 49d5823..2de0f82 100644 --- a/notebooks/proof-of-concept/2_approximate-hessians.ipynb +++ b/notebooks/proof-of-concept/2_approximate-hessians.ipynb @@ -11,7 +11,7 @@ }, { "cell_type": "code", - "execution_count": 112, + "execution_count": 1, "id": "ebbbc7f5-3007-420f-861a-9f65f84436be", "metadata": { "tags": [] @@ -21,6 +21,7 @@ "%matplotlib inline\n", "from matplotlib import pyplot as plt\n", "from jitterbug.model.linear import HarmonicModel\n", + "from jitterbug.model.linear import get_model_inputs\n", "from sklearn.linear_model import LinearRegression, ElasticNetCV\n", "from ase.vibrations import VibrationsData\n", "from ase.db import connect\n", @@ -40,7 +41,7 @@ }, { "cell_type": "code", - "execution_count": 113, + "execution_count": 2, "id": "99bd4c92-9a7b-4e88-ac45-dbf30fbfc9e0", "metadata": { "tags": [ @@ -49,7 +50,7 @@ }, "outputs": [], "source": [ - "molecule_name = 'caffeine'\n", + "molecule_name = 'water'\n", "method = 'hf'\n", "basis = 'def2-svpd'\n", "step_size: float = 0.005 # Perturbation amount, used as maximum L2 norm\n", @@ -66,7 +67,7 @@ }, { "cell_type": "code", - "execution_count": 114, + "execution_count": 3, "id": "a8be3c37-bf1f-4ba4-ba8f-afff6d6bed7d", "metadata": { "tags": [] @@ -89,7 +90,7 @@ }, { "cell_type": "code", - "execution_count": 115, + "execution_count": 4, "id": "797b96d8-050c-4bdf-9815-586cfb5bc311", "metadata": { "tags": [] @@ -99,14 +100,38 @@ "name": "stdout", "output_type": "stream", "text": [ - "Loaded 751 structures\n" + "Loaded 46 structures\n" ] + }, + { + "data": { + "text/plain": [ + "array([ 1.35768557e+03, 5.13074732e+02, -1.78611307e+03, -3.68960372e+02,\n", + " 4.06940665e+02, -5.02709874e+02, 9.81422728e+02, -7.49646372e+02,\n", + " 2.31747899e+03, 9.21655058e+05, 6.96594162e+05, -2.42497995e+06,\n", + " -5.00932174e+05, 5.52497470e+05, -6.82521944e+05, 1.33246348e+06,\n", + " -1.01778406e+06, 3.14640779e+06, 1.31622840e+05, -9.16409487e+05,\n", + " -1.89304244e+05, 2.08790973e+05, -2.57927734e+05, 5.03543203e+05,\n", + " -3.84624612e+05, 1.18903991e+06, 1.59509996e+06, 6.59004944e+05,\n", + " -7.26842042e+05, 8.97896679e+05, -1.75293196e+06, 1.33895319e+06,\n", + " -4.13927952e+06, 6.80658780e+04, -1.50144979e+05, 1.85480022e+05,\n", + " -3.62106095e+05, 2.76589804e+05, -8.55057910e+05, 8.28003524e+04,\n", + " -2.04573091e+05, 3.99380817e+05, -3.05061593e+05, 9.43076441e+05,\n", + " 1.26358609e+05, -4.93370896e+05, 3.76854634e+05, -1.16501957e+06,\n", + " 4.81595285e+05, -7.35719987e+05, 2.27442655e+06, 2.80984842e+05,\n", + " -1.73728972e+06, 2.68535444e+06])" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" } ], "source": [ "with connect(db_path) as db:\n", " data = [a.toatoms() for a in db.select('')]\n", - "print(f'Loaded {len(data)} structures')" + "print(f'Loaded {len(data)} structures')\n", + "get_model_inputs(data[1], data[0])" ] }, { @@ -119,7 +144,7 @@ }, { "cell_type": "code", - "execution_count": 116, + "execution_count": 5, "id": "7389208d-9323-492c-8fc5-d05a372206c6", "metadata": { "tags": [] @@ -132,7 +157,7 @@ }, { "cell_type": "code", - "execution_count": 117, + "execution_count": 6, "id": "a9965595-532c-4067-ba24-7620bd977007", "metadata": { "tags": [] @@ -140,7 +165,8 @@ "outputs": [], "source": [ "exact_hess = exact_vibs.get_hessian_2d()\n", - "exact_zpe = exact_vibs.get_zero_point_energy()" + "exact_zpe = exact_vibs.get_zero_point_energy()\n", + "exact_freqs = exact_vibs.get_frequencies()" ] }, { @@ -154,12 +180,38 @@ }, { "cell_type": "code", - "execution_count": 118, + "execution_count": 7, "id": "d6a7d756-37d3-44e0-b5e2-348d07c9d296", "metadata": { "tags": [] }, - "outputs": [], + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/Users/elliott/Packages/faster-molecular-hessians/jitterbug/model/linear.py:27: RuntimeWarning: divide by zero encountered in reciprocal\n", + " disp_matrix = np.reciprocal((atoms.positions - reference.positions).flatten())\n" + ] + }, + { + "ename": "ValueError", + "evalue": "Input X contains infinity or a value too large for dtype('float64').", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "Cell \u001b[0;32mIn[7], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m model \u001b[38;5;241m=\u001b[39m HarmonicModel(reference\u001b[38;5;241m=\u001b[39mdata[\u001b[38;5;241m0\u001b[39m], regressor\u001b[38;5;241m=\u001b[39mregressor)\n\u001b[0;32m----> 2\u001b[0m hess_model \u001b[38;5;241m=\u001b[39m \u001b[43mmodel\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mtrain\u001b[49m\u001b[43m(\u001b[49m\u001b[43mdata\u001b[49m\u001b[43m)\u001b[49m\n", + "File \u001b[0;32m~/Packages/faster-molecular-hessians/jitterbug/model/linear.py:75\u001b[0m, in \u001b[0;36mHarmonicModel.train\u001b[0;34m(self, data)\u001b[0m\n\u001b[1;32m 73\u001b[0m y \u001b[38;5;241m=\u001b[39m [atoms\u001b[38;5;241m.\u001b[39mget_potential_energy() \u001b[38;5;241m-\u001b[39m ref_energy \u001b[38;5;28;01mfor\u001b[39;00m atoms \u001b[38;5;129;01min\u001b[39;00m data]\n\u001b[1;32m 74\u001b[0m \u001b[38;5;66;03m# Fit the ARD model and ensure it captures the data well\u001b[39;00m\n\u001b[0;32m---> 75\u001b[0m model \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mregressor\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfit_intercept\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mFalse\u001b[39;49;00m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfit\u001b[49m\u001b[43m(\u001b[49m\u001b[43mx\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43my\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 76\u001b[0m pred \u001b[38;5;241m=\u001b[39m model\u001b[38;5;241m.\u001b[39mpredict(x)\n\u001b[1;32m 77\u001b[0m max_error \u001b[38;5;241m=\u001b[39m np\u001b[38;5;241m.\u001b[39mabs(pred \u001b[38;5;241m-\u001b[39m y)\u001b[38;5;241m.\u001b[39mmax()\n", + "File \u001b[0;32m~/miniconda3/envs/jitterbug/lib/python3.10/site-packages/sklearn/linear_model/_base.py:648\u001b[0m, in \u001b[0;36mLinearRegression.fit\u001b[0;34m(self, X, y, sample_weight)\u001b[0m\n\u001b[1;32m 644\u001b[0m n_jobs_ \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mn_jobs\n\u001b[1;32m 646\u001b[0m accept_sparse \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mFalse\u001b[39;00m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mpositive \u001b[38;5;28;01melse\u001b[39;00m [\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mcsr\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mcsc\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mcoo\u001b[39m\u001b[38;5;124m\"\u001b[39m]\n\u001b[0;32m--> 648\u001b[0m X, y \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_validate_data\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 649\u001b[0m \u001b[43m \u001b[49m\u001b[43mX\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43my\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43maccept_sparse\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43maccept_sparse\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43my_numeric\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmulti_output\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43;01mTrue\u001b[39;49;00m\n\u001b[1;32m 650\u001b[0m \u001b[43m\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 652\u001b[0m sample_weight \u001b[38;5;241m=\u001b[39m _check_sample_weight(\n\u001b[1;32m 653\u001b[0m sample_weight, X, dtype\u001b[38;5;241m=\u001b[39mX\u001b[38;5;241m.\u001b[39mdtype, only_non_negative\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m\n\u001b[1;32m 654\u001b[0m )\n\u001b[1;32m 656\u001b[0m X, y, X_offset, y_offset, X_scale \u001b[38;5;241m=\u001b[39m _preprocess_data(\n\u001b[1;32m 657\u001b[0m X,\n\u001b[1;32m 658\u001b[0m y,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 661\u001b[0m sample_weight\u001b[38;5;241m=\u001b[39msample_weight,\n\u001b[1;32m 662\u001b[0m )\n", + "File \u001b[0;32m~/miniconda3/envs/jitterbug/lib/python3.10/site-packages/sklearn/base.py:584\u001b[0m, in \u001b[0;36mBaseEstimator._validate_data\u001b[0;34m(self, X, y, reset, validate_separately, **check_params)\u001b[0m\n\u001b[1;32m 582\u001b[0m y \u001b[38;5;241m=\u001b[39m check_array(y, input_name\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124my\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mcheck_y_params)\n\u001b[1;32m 583\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m--> 584\u001b[0m X, y \u001b[38;5;241m=\u001b[39m \u001b[43mcheck_X_y\u001b[49m\u001b[43m(\u001b[49m\u001b[43mX\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43my\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mcheck_params\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 585\u001b[0m out \u001b[38;5;241m=\u001b[39m X, y\n\u001b[1;32m 587\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m no_val_X \u001b[38;5;129;01mand\u001b[39;00m check_params\u001b[38;5;241m.\u001b[39mget(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mensure_2d\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;28;01mTrue\u001b[39;00m):\n", + "File \u001b[0;32m~/miniconda3/envs/jitterbug/lib/python3.10/site-packages/sklearn/utils/validation.py:1106\u001b[0m, in \u001b[0;36mcheck_X_y\u001b[0;34m(X, y, accept_sparse, accept_large_sparse, dtype, order, copy, force_all_finite, ensure_2d, allow_nd, multi_output, ensure_min_samples, ensure_min_features, y_numeric, estimator)\u001b[0m\n\u001b[1;32m 1101\u001b[0m estimator_name \u001b[38;5;241m=\u001b[39m _check_estimator_name(estimator)\n\u001b[1;32m 1102\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m 1103\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;132;01m{\u001b[39;00mestimator_name\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m requires y to be passed, but the target y is None\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 1104\u001b[0m )\n\u001b[0;32m-> 1106\u001b[0m X \u001b[38;5;241m=\u001b[39m \u001b[43mcheck_array\u001b[49m\u001b[43m(\u001b[49m\n\u001b[1;32m 1107\u001b[0m \u001b[43m \u001b[49m\u001b[43mX\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1108\u001b[0m \u001b[43m \u001b[49m\u001b[43maccept_sparse\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[43maccept_sparse\u001b[49m\u001b[43m,\u001b[49m\n\u001b[1;32m 1109\u001b[0m \u001b[43m 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\u001b[38;5;241m=\u001b[39m _check_y(y, multi_output\u001b[38;5;241m=\u001b[39mmulti_output, y_numeric\u001b[38;5;241m=\u001b[39my_numeric, estimator\u001b[38;5;241m=\u001b[39mestimator)\n\u001b[1;32m 1124\u001b[0m check_consistent_length(X, y)\n", + "File \u001b[0;32m~/miniconda3/envs/jitterbug/lib/python3.10/site-packages/sklearn/utils/validation.py:921\u001b[0m, in \u001b[0;36mcheck_array\u001b[0;34m(array, accept_sparse, accept_large_sparse, dtype, order, copy, force_all_finite, ensure_2d, allow_nd, ensure_min_samples, ensure_min_features, estimator, input_name)\u001b[0m\n\u001b[1;32m 915\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m 916\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mFound array with dim \u001b[39m\u001b[38;5;132;01m%d\u001b[39;00m\u001b[38;5;124m. \u001b[39m\u001b[38;5;132;01m%s\u001b[39;00m\u001b[38;5;124m expected <= 2.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 917\u001b[0m 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\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mallow-nan\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m,\u001b[49m\n\u001b[1;32m 926\u001b[0m \u001b[43m \u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 928\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m ensure_min_samples \u001b[38;5;241m>\u001b[39m \u001b[38;5;241m0\u001b[39m:\n\u001b[1;32m 929\u001b[0m n_samples \u001b[38;5;241m=\u001b[39m _num_samples(array)\n", + "File \u001b[0;32m~/miniconda3/envs/jitterbug/lib/python3.10/site-packages/sklearn/utils/validation.py:161\u001b[0m, in \u001b[0;36m_assert_all_finite\u001b[0;34m(X, allow_nan, msg_dtype, estimator_name, input_name)\u001b[0m\n\u001b[1;32m 144\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m estimator_name \u001b[38;5;129;01mand\u001b[39;00m input_name \u001b[38;5;241m==\u001b[39m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mX\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;129;01mand\u001b[39;00m has_nan_error:\n\u001b[1;32m 145\u001b[0m \u001b[38;5;66;03m# Improve the error message on how to handle missing values in\u001b[39;00m\n\u001b[1;32m 146\u001b[0m \u001b[38;5;66;03m# scikit-learn.\u001b[39;00m\n\u001b[1;32m 147\u001b[0m msg_err \u001b[38;5;241m+\u001b[39m\u001b[38;5;241m=\u001b[39m (\n\u001b[1;32m 148\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;130;01m\\n\u001b[39;00m\u001b[38;5;132;01m{\u001b[39;00mestimator_name\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m does not accept missing values\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 149\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m encoded as NaN natively. For supervised learning, you might want\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 159\u001b[0m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124m#estimators-that-handle-nan-values\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 160\u001b[0m )\n\u001b[0;32m--> 161\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(msg_err)\n", + "\u001b[0;31mValueError\u001b[0m: Input X contains infinity or a value too large for dtype('float64')." + ] + } + ], "source": [ "model = HarmonicModel(reference=data[0], regressor=regressor)\n", "hess_model = model.train(data)" @@ -167,20 +219,12 @@ }, { "cell_type": "code", - "execution_count": 119, + "execution_count": null, "id": "35baa4a3-5e0e-4067-92ea-f29b3c080477", "metadata": { "tags": [] }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Trained a model with 2700 terms. 2700 are nonzero\n" - ] - } - ], + "outputs": [], "source": [ "print(f'Trained a model with {len(hess_model.coef_)} terms. {(np.abs(hess_model.coef_) > 1e-7).sum()} are nonzero')" ] @@ -195,19 +239,21 @@ }, { "cell_type": "code", - "execution_count": 120, + "execution_count": null, "id": "70d80f87-9983-4bd5-a6ae-b9c966b0d838", "metadata": { "tags": [] }, "outputs": [], "source": [ - "actual_forces = data[0].get_forces()" + "actual_forces = data[0].get_forces()\n", + "get_model_inputs(data[1], data[0])\n", + "len(data)" ] }, { "cell_type": "code", - "execution_count": 121, + "execution_count": null, "id": "f548b145-0aa8-47f7-802b-6b7232a74bd3", "metadata": { "tags": [] @@ -219,43 +265,24 @@ }, { "cell_type": "code", - "execution_count": 122, + "execution_count": null, "id": "d7cd7762-6e12-4dcd-b564-67a33b18d9e0", "metadata": { "tags": [] }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Maximum force: 5.57e+00 eV/Angstrom\n" - ] - } - ], + "outputs": [], "source": [ "print(f'Maximum force: {np.abs(pred_forces).max():.2e} eV/Angstrom')" ] }, { "cell_type": "code", - "execution_count": 123, + "execution_count": null, "id": "425b77a9-7fd7-40da-af6f-eaed197c9ab6", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "image/png": 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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", "\n", @@ -280,7 +307,7 @@ }, { "cell_type": "code", - "execution_count": 124, + "execution_count": null, "id": "00a10907-667a-413c-851d-d47f0eff092b", "metadata": {}, "outputs": [], @@ -298,73 +325,36 @@ }, { "cell_type": "code", - "execution_count": 125, + "execution_count": null, "id": "d48893fd-df0d-4fa8-bfbe-0d04b71fbf1a", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "text/plain": [ - "array([[1.96495560e+01, 2.28518485e+01, 1.08009177e-03],\n", - " [2.28518485e+01, 8.36964299e+01, 3.94902961e-03],\n", - " [1.08009177e-03, 3.94902961e-03, 4.15881408e+00]])" - ] - }, - "execution_count": 125, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "exact_hess[:3, :3]" ] }, { "cell_type": "code", - "execution_count": 126, + "execution_count": null, "id": "9b311dea-5744-4211-81cb-40aa1183301e", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "text/plain": [ - "array([[3.26945590e+01, 4.95882374e+00, 8.59920621e-03],\n", - " [4.95882374e+00, 3.93490213e+01, 6.10182117e-01],\n", - " [8.59920621e-03, 6.10182117e-01, 2.73150623e+01]])" - ] - }, - "execution_count": 126, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "approx_hessian[:3, :3]" ] }, { "cell_type": "code", - "execution_count": 127, + "execution_count": null, "id": "addd7bef-854a-4b9f-96e9-2aa01b652495", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "image/png": 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", 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" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "fig, axs = plt.subplots(1, 2, figsize=(4, 2))\n", "\n", @@ -389,7 +379,7 @@ }, { "cell_type": "code", - "execution_count": 128, + "execution_count": null, "id": "abbbbfd6-7d17-4b93-880a-3352903b56c4", "metadata": { "tags": [] @@ -401,44 +391,22 @@ }, { "cell_type": "code", - "execution_count": 129, + "execution_count": null, "id": "fdd80af3-8c18-40d8-b971-4a473bc91498", "metadata": {}, - "outputs": [ - { - "data": { - "text/plain": [ - "7.268532902551082" - ] - }, - "execution_count": 129, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "approx_vibs.get_zero_point_energy()" ] }, { "cell_type": "code", - "execution_count": 130, + "execution_count": null, "id": "6b1af348-4bc9-4ced-9a12-44b3e49abe9c", "metadata": { "tags": [] }, - "outputs": [ - { - "data": { - "text/plain": [ - "5.5067174465850215" - ] - }, - "execution_count": 130, - "metadata": {}, - "output_type": "execute_result" - } - ], + "outputs": [], "source": [ "exact_zpe" ] @@ -451,6 +419,33 @@ "The two differ, but I'm not sure how important the difference is." ] }, + { + "cell_type": "code", + "execution_count": null, + "id": "b2ad9116", + "metadata": {}, + "outputs": [], + "source": [ + "freq_diff = [app_freq.real-ex_freq.real for app_freq, ex_freq in zip(approx_vibs.get_frequencies(), exact_freqs)]\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b70a0581", + "metadata": {}, + "outputs": [], + "source": [ + "fig, ax = plt.subplots(figsize=(3.5, 2))\n", + "\n", + "ax.plot(exact_freqs, freq_diff)\n", + "\n", + "ax.set_xlabel('Exact frequency')\n", + "ax.set_ylabel('Frequency difference (cm-1)')\n", + "\n", + "fig.tight_layout()" + ] + }, { "cell_type": "markdown", "id": "6489882c-acaf-4a07-bbe9-d643f7c5c882", @@ -462,20 +457,12 @@ }, { "cell_type": "code", - "execution_count": 131, + "execution_count": null, "id": "bce41a81-6c88-4b0c-9d8d-0891d1832fd6", "metadata": { "tags": [] }, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Plotting at 16 steps: 5, 54, 104, 154, 203, ...\n" - ] - } - ], + "outputs": [], "source": [ "steps = np.linspace(5, len(data), 16, dtype=int)\n", "print(f'Plotting at {len(steps)} steps: {\", \".join(map(str, steps[:5]))}, ...')" @@ -488,17 +475,11 @@ "metadata": { "tags": [] }, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - " 62%|█████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████████▏ | 10/16 [00:00<00:00, 16.03it/s]" - ] - } - ], + "outputs": [], "source": [ "zpes = []\n", + "freqs = []\n", + "freq_diffs = []\n", "for count in tqdm(steps):\n", " with warnings.catch_warnings():\n", " warnings.simplefilter(\"ignore\")\n", @@ -506,7 +487,9 @@ " \n", " approx_hessian = model.mean_hessian(hess_model)\n", " approx_vibs = VibrationsData.from_2d(data[0], approx_hessian)\n", - " zpes.append(approx_vibs.get_zero_point_energy())" + " zpes.append(approx_vibs.get_zero_point_energy()*23.060541945329334)\n", + " freqs.append(approx_vibs.get_frequencies())\n", + " freq_diffs.append([app_freq.real-ex_freq.real for app_freq, ex_freq in zip(approx_vibs.get_frequencies(), exact_freqs)])" ] }, { @@ -531,7 +514,7 @@ "ax.plot(steps, zpes)\n", "\n", "ax.set_xlim([0, steps.max()])\n", - "ax.plot(ax.get_xlim(), [exact_zpe]*2, 'k--')\n", + "ax.plot(ax.get_xlim(), [exact_zpe*23.060541945329334]*2, 'k--')\n", "\n", "ax.set_xlabel('Energies')\n", "ax.set_ylabel('ZPE (eV)')\n", @@ -553,6 +536,27 @@ "id": "384af4b3-5eb3-4eac-b176-160f19944853", "metadata": {}, "outputs": [], + "source": [ + "import matplotlib.pylab as pl\n", + "\n", + "fig, ax = plt.subplots(figsize=(5, 5))\n", + "colors = pl.cm.jet(np.linspace(0,1,len(freq_diffs)))\n", + "\n", + "for i, freq_diff in enumerate(freq_diffs):\n", + " ax.plot(exact_freqs, freq_diff, color=colors[i])\n", + "\n", + "ax.set_xlabel('Exact frequency')\n", + "ax.set_ylabel('Frequency difference (cm-1)')\n", + "\n", + "fig.tight_layout()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6cee624f", + "metadata": {}, + "outputs": [], "source": [] } ], diff --git a/notebooks/proof-of-concept/data/approx/butanol_hf_def2-svpd-random-d=5.00e-03.db b/notebooks/proof-of-concept/data/approx/butanol_hf_def2-svpd-random-d=5.00e-03.db new file mode 100644 index 0000000000000000000000000000000000000000..3121c517c66f832ee38e6ae527bf2c13c78fcedf GIT binary patch literal 1187840 zcmeFa1y~j9*EUY0?y^vj5D`UGba!ApAfliGk`@9x2`Om-g9a0eunW68c`ykRL2N8M zh-@0{_|~AlM}M#9|Mz+?uj_j~-|TZ-vuF13?3sJtvu4$^#?^U(e}vpv5fT<8jxgq^ zbXHMSRk1QQR#DNgQc+PgQTh8thqoGkud1ki_x>N=!Wct>kJA`$R61+zSD_+CF{O^; 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