From 7a6da91f2e554d719e5eb9607df385d7b06dd126 Mon Sep 17 00:00:00 2001 From: mattball30 Date: Thu, 7 May 2026 16:22:00 +0100 Subject: [PATCH 1/8] Fixed issue #37 --- docs/source/examples.rst | 2 +- docs/source/installation.rst | 2 +- pixi.lock | 2 +- pyproject.toml | 2 +- src/mlfsm/coords.py | 164 ++++++++++++++++++++++++----------- 5 files changed, 115 insertions(+), 57 deletions(-) diff --git a/docs/source/examples.rst b/docs/source/examples.rst index 0bbdbcd..2d80645 100644 --- a/docs/source/examples.rst +++ b/docs/source/examples.rst @@ -103,7 +103,7 @@ the gradient provider. Below is a minimal example using the UMA Small 1.2 model. .. code-block:: python - from pathlib import Path + from pathlib import Path from fairchem.core import FAIRChemCalculator, pretrained_mlip from mlfsm.utils import load_xyz from mlfsm.cos import FreezingString diff --git a/docs/source/installation.rst b/docs/source/installation.rst index da614da..409d29b 100644 --- a/docs/source/installation.rst +++ b/docs/source/installation.rst @@ -31,7 +31,7 @@ To access the most recent features and bug fixes, install from source: Optional: Calculator Dependencies -------------------------------------- -ML-FSM works with any ASE-compatible calculator including traditional QM and semi-empirical potential energy surfaces. +ML-FSM works with any ASE-compatible calculator including traditional QM and semi-empirical potential energy surfaces. The following potentials have been tested and are supported out of the box via ``examples/fsm_example.py``: .. list-table:: diff --git a/pixi.lock b/pixi.lock index 8d861d8..b20d1d4 100644 --- a/pixi.lock +++ b/pixi.lock @@ -3181,7 +3181,7 @@ packages: - pypi: ./ name: mlfsm version: 1.0.1 - sha256: 446283e45fb3467758f9b167aca33e2404394e89a4ab796446cdb1c2bc3db8d6 + sha256: caa311f597f47f5c7588e58a70c4757d960658c5230bd86574e53c01e8584af7 requires_dist: - numpy>=1.26 - ase>=3.22 diff --git a/pyproject.toml b/pyproject.toml index 249bb3e..707ac9a 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -23,7 +23,7 @@ Homepage = "https://github.com/thegomeslab/ML-FSM" Repository = "https://github.com/thegomeslab/ML-FSM" Issues = "https://github.com/thegomeslab/ML-FSM/issues" -[tool.pixi.project] +[tool.pixi.workspace] channels = ["conda-forge", "pytorch"] platforms = ["linux-64", "osx-arm64"] diff --git a/src/mlfsm/coords.py b/src/mlfsm/coords.py index 10b5ab2..4fc22ef 100644 --- a/src/mlfsm/coords.py +++ b/src/mlfsm/coords.py @@ -1,7 +1,7 @@ """Coordinate generation and transformation tools for FSM optimization.""" import itertools -from typing import Any, Dict, List, Optional, Tuple +from typing import Any import networkx as nx import numpy as np @@ -31,7 +31,12 @@ class Coordinates: """Base class for internal coordinate systems used in FSM.""" - def __init__(self, atoms1: Atoms, atoms2: Optional[Atoms] = None, verbose: bool = False) -> None: + def __init__( + self, + atoms1: Atoms, + atoms2: Atoms | None = None, + verbose: bool = False, + ) -> None: self.atoms1 = atoms1 self.atoms2 = atoms2 c = atoms1.constraints # constraint indicies must be identical between R&P therefor only one is needed @@ -47,7 +52,7 @@ def __init__(self, atoms1: Atoms, atoms2: Optional[Atoms] = None, verbose: bool elif verbose: self.qprint(self.atoms1) - def construct(self) -> Dict[str, Any]: + def construct(self) -> dict[str, Any]: """Construct the coordinate representation for a given atom set.""" raise NotImplementedError("No construct function") @@ -63,7 +68,10 @@ def q(self, xyz: NDArray[np.float64]) -> NDArray[np.float64]: """Return internal coordinate values from Cartesian positions.""" xyzb = xyz * angs_to_bohr # return np.array([coord.value(xyzb) for coord in self.coords.values()], dtype=np.float64) - return np.fromiter((coord.value(xyzb) for coord in self.coords.values()), dtype=np.float64) + return np.fromiter( + (coord.value(xyzb) for coord in self.coords.values()), + dtype=np.float64, + ) def dqprint(self, atoms1: Atoms, atoms2: Atoms) -> None: """Print differences in internal coordinates between two structures.""" @@ -72,9 +80,9 @@ def dqprint(self, atoms1: Atoms, atoms2: Atoms) -> None: print(f"\n{'Coordinate':15}{'Value':15}") for name, q1_i, q2_i, dq_i in zip(self.keys, q1, q2, (q2 - q1), strict=True): star = "" - if ("bend" in name or "tors" in name or "oop" in name) and dq_i < -np.pi: - star = "*" - elif ("bend" in name or "tors" in name or "oop" in name) and dq_i > np.pi: + if (("bend" in name or "tors" in name or "oop" in name) and dq_i < -np.pi) or ( + ("bend" in name or "tors" in name or "oop" in name) and dq_i > np.pi + ): star = "*" print(f"{name:15s} = {q1_i:15.8f} {q2_i:15.8f} {dq_i:15.8f} {star}") @@ -93,7 +101,11 @@ def u_matrix(self, Bprim: NDArray[np.float64]) -> NDArray[np.float64]: # noqa: evals, evecs = np.linalg.eigh(Bprim @ Bprim.T) return evecs[:, evals > EIGENVAL_CUTOFF] - def x(self, xyz: NDArray[np.float64], qtarget: NDArray[np.float64]) -> NDArray[np.float64]: + def x( + self, + xyz: NDArray[np.float64], + qtarget: NDArray[np.float64], + ) -> NDArray[np.float64]: """Back-transform internal coordinate displacements to Cartesian updates.""" xyz1 = xyz.copy() @@ -117,7 +129,7 @@ def x(self, xyz: NDArray[np.float64], qtarget: NDArray[np.float64]) -> NDArray[n dx = BT_inv.T @ dq rms_dx = np.sqrt(np.mean(dx**2)) rms_dq = np.sqrt(np.mean(dq**2)) - xyz_backup = xyz1.copy() + dx.reshape(-1, 3) / angs_to_bohr + xyz1.copy() + dx.reshape(-1, 3) / angs_to_bohr dq_min = rms_dq niter = 1 @@ -142,19 +154,12 @@ def x(self, xyz: NDArray[np.float64], qtarget: NDArray[np.float64]) -> NDArray[n niter += 1 if niter > MAX_ITERATIONS: - if self.verbose: - print("R FUNCTION FAILED") - if self.verbose: - print(f"Iteration {niter}") - if self.verbose: - print(f"\tRMS(dx) = {rms_dx:10.5e}") - if self.verbose: - print(f"\tRMS(dq) = {rms_dq:10.5e}") - - return np.array(xyz_backup, dtype=np.float64) + raise RuntimeError( + f"Back transformation did not converge after {MAX_ITERATIONS} iterations.", + ) if rms_dq < dq_min: - xyz_backup = xyz1.copy() + xyz1.copy() return xyz1 @@ -162,7 +167,7 @@ def x(self, xyz: NDArray[np.float64], qtarget: NDArray[np.float64]) -> NDArray[n class Cartesian(Coordinates): """Cartesian coordinate system used for atoms.""" - def construct(self) -> Dict[str, Any]: + def construct(self) -> dict[str, Any]: """Build Cartesian coordinate representation.""" coords = {} natoms = len(self.atoms1.numbers) @@ -177,13 +182,23 @@ def construct(self) -> Dict[str, Any]: class Redundant(Coordinates): """Redundant internal coordinate system including bond, angle, torsion, etc.""" - def checkstre(self, A: NDArray[np.float64], B: NDArray[np.float64], eps: float = 1e-08) -> bool: # noqa: N803 + def checkstre( + self, + A: NDArray[np.float64], # noqa: N803 + B: NDArray[np.float64], # noqa: N803 + eps: float = 1e-08, + ) -> bool: """Check if distance between two atoms is significant (non-zero within tolerance).""" v0 = A - B n = np.maximum(1e-12, v0.dot(v0)) return n >= eps - def checkangle(self, A: NDArray[np.float64], B: NDArray[np.float64], C: NDArray[np.float64]) -> bool: # noqa: N803 + def checkangle( + self, + A: NDArray[np.float64], # noqa: N803 + B: NDArray[np.float64], # noqa: N803 + C: NDArray[np.float64], # noqa: N803 + ) -> bool: """Check if angle defined by three atoms is physically valid.""" return self.checkstre(A, B) and self.checkstre(B, C) @@ -197,14 +212,24 @@ def checktors( """Check if torsion angle defined by four atoms is physically valid.""" return self.checkstre(A, B) and self.checkstre(B, C) and self.checkstre(C, D) - def get_fragments(self, A: NDArray[np.int_]) -> List[NDArray[np.int_]]: # noqa: N803 + def get_fragments( + self, + A: NDArray[np.int_], # noqa: N803 + ) -> list[NDArray[np.int_]]: """Return list of fragments as connected components in adjacency matrix.""" G: nx.Graph = nx.to_networkx_graph(A) return [np.array(list(d)) for d in nx.connected_components(G)] def connectivity( - self, atoms: Atoms - ) -> Tuple[List[NDArray[np.int64]], NDArray[np.int64], NDArray[np.int64], NDArray[np.int64], NDArray[np.int64]]: + self, + atoms: Atoms, + ) -> tuple[ + list[NDArray[np.int64]], + NDArray[np.int64], + NDArray[np.int64], + NDArray[np.int64], + NDArray[np.int64], + ]: """Compute connectivity matrices from atomic positions.""" # this is done in Angstrom z = atoms.get_atomic_numbers() @@ -216,7 +241,7 @@ def connectivity( # R = euclidean(xyz[i], xyz[j]) R = atoms.get_distance(i, j, mic=True) Rcov = covalent_radii[z[i]] + covalent_radii[z[j]] - if R < 1.3 * Rcov: + if 1.3 * Rcov > R: conn[i, j] = np.int64(1) conn[j, i] = np.int64(1) @@ -241,7 +266,10 @@ def connectivity( R = atoms.get_distance(i, j, mic=True) # R = euclidean(xyz[i], xyz[j]) if conn_frag_ij == 0.0 or conn_frag_ij > R: - conn_frag_dist[i_frag, j_frag] = conn_frag_dist[j_frag, i_frag] = R + conn_frag_dist[i_frag, j_frag] = conn_frag_dist[ + j_frag, + i_frag, + ] = R conn_frag_idx[i_frag, j_frag] = np.array([i, j], dtype=np.int64) conn_frag_idx[j_frag, i_frag] = np.array([j, i], dtype=np.int64) @@ -260,7 +288,7 @@ def connectivity( conn_frag_ij = conn_frag_dist[i_frag, j_frag] # R = euclidean(xyz[i], xyz[j]) R = atoms.get_distance(i, j, mic=True) - if R < 2.0 or R < 1.3 * conn_frag_ij: # noqa: PLR2004 + if R < 2.0 or 1.3 * conn_frag_ij > R: # noqa: PLR2004 conn_frag_aux[i, j] = np.int64(1) conn_frag_aux[j, i] = np.int64(1) conn_frag_aux = conn_frag_aux - conn_frag @@ -279,26 +307,22 @@ def connectivity( # find hydrogen bonds conn_hbond: NDArray[np.int64] = np.zeros((natoms, natoms), dtype=np.int64) for i, j in itertools.combinations(range(natoms), 2): - if is_hbond_h[i] and not conn[i, j] and z[j] in X_atnum: - # R = euclidean(xyz[i], xyz[j]) - R = atoms.get_distance(i, j, mic=True) - Rvdw = vdw_radii[z[i]] + vdw_radii[z[j]] - if R < 0.9 * Rvdw: - conn_hbond[i, j] = conn_hbond[j, i] = 1 - elif is_hbond_h[j] and not conn[i, j] and z[i] in X_atnum: + if (is_hbond_h[i] and not conn[i, j] and z[j] in X_atnum) or ( + is_hbond_h[j] and not conn[i, j] and z[i] in X_atnum + ): # R = euclidean(xyz[i], xyz[j]) R = atoms.get_distance(i, j, mic=True) Rvdw = vdw_radii[z[i]] + vdw_radii[z[j]] - if R < 0.9 * Rvdw: + if 0.9 * Rvdw > R: conn_hbond[i, j] = conn_hbond[j, i] = 1 return frags, conn, conn_frag, conn_frag_aux, conn_hbond - def atoms_to_ric(self, atoms: Atoms) -> Dict[str, Any]: + def atoms_to_ric(self, atoms: Atoms) -> dict[str, Any]: """Generate a redundant internal coordinate (RIC) set from ASE.Atoms object.""" angle_thresh = np.cos(175.0 * np.pi / 180.0) - coords: Dict[str, Any] = {} + coords: dict[str, Any] = {} xyz = atoms.get_positions() xyzb = xyz * angs_to_bohr _frags, conn, conn_frag, conn_frag_aux, conn_hbond = self.connectivity(atoms) @@ -338,16 +362,23 @@ def atoms_to_ric(self, atoms: Atoms) -> Dict[str, Any]: if total_conn[i, j]: for k in range(natoms): if total_conn[j, k] and i != k and j != k: # noqa: PLR1714 - for l in range(i + 1, natoms): # l>i prevents double counting # noqa: E741 - if total_conn[k, l] and i != l and j != l and k != l and not total_conn[l, i]: # noqa: PLR1714 + for l in range( # noqa: E741 + i + 1, + natoms, + ): # l>i prevents double counting + if total_conn[k, l] and l not in (i, j, k) and not total_conn[l, i]: check = self.checktors(xyz[i], xyz[j], xyz[k], xyz[l]) if not check: continue ang1 = Angle(i, j, k) ang2 = Angle(j, k, l) - if np.abs(np.cos(ang1.value(xyzb))) > np.abs(angle_thresh): + if np.abs(np.cos(ang1.value(xyzb))) > np.abs( + angle_thresh, + ): continue - if np.abs(np.cos(ang2.value(xyzb))) > np.abs(angle_thresh): + if np.abs(np.cos(ang2.value(xyzb))) > np.abs( + angle_thresh, + ): continue coords[f"tors_{i}_{j}_{k}_{l}"] = Dihedral(i, j, k, l) @@ -358,21 +389,40 @@ def atoms_to_ric(self, atoms: Atoms) -> Dict[str, Any]: for c in b_neighbors: for d in b_neighbors: if a < c < d: - for i, j, k in sorted(list(itertools.permutations([a, c, d], 3))): # noqa: C414 + for i, j, k in sorted( + itertools.permutations([a, c, d], 3), + ): ang1 = Angle(b, i, j) ang2 = Angle(i, j, k) - if np.abs(np.cos(ang1.value(xyzb))) > np.abs(angle_thresh): + if np.abs(np.cos(ang1.value(xyzb))) > np.abs( + angle_thresh, + ): continue - if np.abs(np.cos(ang2.value(xyzb))) > np.abs(angle_thresh): + if np.abs(np.cos(ang2.value(xyzb))) > np.abs( + angle_thresh, + ): continue - if np.abs(np.dot(ang1.normal_vector(xyzb), ang2.normal_vector(xyzb))) > angle_thresh: - coords[f"oop_{b}_{i}_{j}_{k}"] = OutOfPlane(b, i, j, k) + if ( + np.abs( + np.dot( + ang1.normal_vector(xyzb), + ang2.normal_vector(xyzb), + ), + ) + > angle_thresh + ): + coords[f"oop_{b}_{i}_{j}_{k}"] = OutOfPlane( + b, + i, + j, + k, + ) if natoms > 4: # noqa: PLR2004 break return coords - def construct(self) -> Dict[str, Any]: + def construct(self) -> dict[str, Any]: """Construct the full set of internal coordinates based on input atoms.""" coords1 = self.atoms_to_ric(self.atoms1) if self.atoms2 is None: @@ -390,7 +440,7 @@ def construct(self) -> Dict[str, Any]: # Check both ends for ill-defined torsions keys = list(coords.keys()) to_delete = [] - to_add: Dict[str, Any] = {} + to_add: dict[str, Any] = {} xyzb1 = self.atoms1.get_positions() * angs_to_bohr xyzb2 = self.atoms2.get_positions() * angs_to_bohr for _i, (name, coord) in enumerate(coords.items()): @@ -429,12 +479,16 @@ def construct(self) -> Dict[str, Any]: to_delete.append(name) if ("tors" in name) and (np.cos(q1[i]) < -tors_thresh or np.cos(q2[i]) < -tors_thresh): to_delete.append(name) - to_add["stre_{}_{}".format(coord.a, coord.d)] = Distance(coord.a, coord.d) + to_add[f"stre_{coord.a}_{coord.d}"] = Distance(coord.a, coord.d) if ("linearbnd" in name) and ((np.cos(q1[i]) < lb_thresh) or (np.cos(q2[i]) < lb_thresh)): basecoord = name[:-2] to_delete.append(basecoord + "_0") to_delete.append(basecoord + "_1") - to_add["bend_{}_{}_{}".format(coord.a, coord.b, coord.c)] = Angle(coord.a, coord.b, coord.c) + to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle( + coord.a, + coord.b, + coord.c, + ) if "linearbnd" in name: a, b, c = coord.a, coord.b, coord.c ang = Angle(a, b, c) @@ -444,7 +498,11 @@ def construct(self) -> Dict[str, Any]: basecoord = name[:-2] to_delete.append(basecoord + "_0") to_delete.append(basecoord + "_1") - to_add["bend_{}_{}_{}".format(coord.a, coord.b, coord.c)] = Angle(coord.a, coord.b, coord.c) + to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle( + coord.a, + coord.b, + coord.c, + ) for k in set(to_delete): del coords[k] From bf8bf50452c9d39d85ac39f4a5e6e67f2f2c1a60 Mon Sep 17 00:00:00 2001 From: mattball30 Date: Mon, 11 May 2026 10:42:49 +0100 Subject: [PATCH 2/8] Make raise on backtransform failure an optional argument. Keep verbose printing option. --- examples/fsm_example.py | 28 +++++++++++++++++---- pixi.lock | 2 +- pyproject.toml | 2 +- src/mlfsm/coords.py | 19 +++++++++++--- src/mlfsm/cos.py | 56 +++++++++++++++++++++++++++++++---------- src/mlfsm/interp.py | 18 ++++++++++--- 6 files changed, 99 insertions(+), 26 deletions(-) diff --git a/examples/fsm_example.py b/examples/fsm_example.py index fb14478..137ec64 100644 --- a/examples/fsm_example.py +++ b/examples/fsm_example.py @@ -140,7 +140,10 @@ def parse_indices(text): calc = XTB(method="GFN2-xTB") elif calculator == "uma": import torch - from fairchem.core import FAIRChemCalculator, pretrained_mlip # type: ignore [import-not-found] + from fairchem.core import ( # type: ignore [import-not-found] + FAIRChemCalculator, + pretrained_mlip, + ) dev = "cuda" if torch.cuda.is_available() else "cpu" predictor = pretrained_mlip.get_predict_unit("uma-s-1", device=dev) @@ -194,10 +197,18 @@ def parse_indices(text): parser = argparse.ArgumentParser() parser.add_argument("reaction_dir", type=Path, help="absolute path to reaction") parser.add_argument( - "--optcoords", type=str, default="cart", choices=["cart", "ric"], help="Coordinates for optimization" + "--optcoords", + type=str, + default="cart", + choices=["cart", "ric"], + help="Coordinates for optimization", ) parser.add_argument( - "--interp", type=str, default="ric", choices=["cart", "lst", "ric"], help="Interpolation method" + "--interp", + type=str, + default="ric", + choices=["cart", "lst", "ric"], + help="Interpolation method", ) parser.add_argument("--nnodes_min", type=int, default=18, help="Minimum number of nodes in the FSM string") parser.add_argument( @@ -209,7 +220,11 @@ def parse_indices(text): parser.add_argument("--ninterp", type=int, default=50, help="Number of interpolation points between nodes") parser.add_argument("--suffix", type=str, default=None, help="Suffix for output directory") parser.add_argument( - "--method", type=str, default="L-BFGS-B", choices=["L-BFGS-B", "CG"], help="Optimization method" + "--method", + type=str, + default="L-BFGS-B", + choices=["L-BFGS-B", "CG"], + help="Optimization method", ) parser.add_argument("--maxls", type=int, default=3, help="Maximum number of line search iterations") parser.add_argument("--maxiter", type=int, default=2, help="Maximum number of optimization iterations") @@ -228,7 +243,10 @@ def parse_indices(text): help="Checkpoint for calculator", ) parser.add_argument( - "--fixed", type=str, default="", help="Fix atoms, 1-indexed. usage: 1-12 fixes the first 12 atoms" + "--fixed", + type=str, + default="", + help="Fix atoms, 1-indexed. usage: 1-12 fixes the first 12 atoms", ) parser.add_argument("--chg", type=int, default=0, help="Charge of the system") parser.add_argument("--mult", type=int, default=1, help="Multiplicity of the system") diff --git a/pixi.lock b/pixi.lock index b20d1d4..8d861d8 100644 --- a/pixi.lock +++ b/pixi.lock @@ -3181,7 +3181,7 @@ packages: - pypi: ./ name: mlfsm version: 1.0.1 - sha256: caa311f597f47f5c7588e58a70c4757d960658c5230bd86574e53c01e8584af7 + sha256: 446283e45fb3467758f9b167aca33e2404394e89a4ab796446cdb1c2bc3db8d6 requires_dist: - numpy>=1.26 - ase>=3.22 diff --git a/pyproject.toml b/pyproject.toml index 707ac9a..249bb3e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -23,7 +23,7 @@ Homepage = "https://github.com/thegomeslab/ML-FSM" Repository = "https://github.com/thegomeslab/ML-FSM" Issues = "https://github.com/thegomeslab/ML-FSM/issues" -[tool.pixi.workspace] +[tool.pixi.project] channels = ["conda-forge", "pytorch"] platforms = ["linux-64", "osx-arm64"] diff --git a/src/mlfsm/coords.py b/src/mlfsm/coords.py index 4fc22ef..b8d4d9c 100644 --- a/src/mlfsm/coords.py +++ b/src/mlfsm/coords.py @@ -36,9 +36,11 @@ def __init__( atoms1: Atoms, atoms2: Atoms | None = None, verbose: bool = False, + raise_on_backtransf_fail: bool = True, ) -> None: self.atoms1 = atoms1 self.atoms2 = atoms2 + self.raise_on_backtransf_fail = raise_on_backtransf_fail c = atoms1.constraints # constraint indicies must be identical between R&P therefor only one is needed if len(c) > 0: self.fixed_atoms = c[0].get_indices() @@ -154,9 +156,20 @@ def x( niter += 1 if niter > MAX_ITERATIONS: - raise RuntimeError( - f"Back transformation did not converge after {MAX_ITERATIONS} iterations.", - ) + if self.verbose: + print("R FUNCTION FAILED") + if self.verbose: + print(f"Iteration {niter}") + if self.verbose: + print(f"\tRMS(dx) = {rms_dx:10.5e}") + if self.verbose: + print(f"\tRMS(dq) = {rms_dq:10.5e}") + if self.raise_on_backtransf_fail: + raise RuntimeError( + f"Back transformation did not converge after {MAX_ITERATIONS} iterations.", + ) + + return np.array(xyz_backup, dtype=np.float64) if rms_dq < dq_min: xyz1.copy() diff --git a/src/mlfsm/cos.py b/src/mlfsm/cos.py index 10b32a6..186ea32 100644 --- a/src/mlfsm/cos.py +++ b/src/mlfsm/cos.py @@ -2,7 +2,7 @@ import logging from pathlib import Path -from typing import TYPE_CHECKING, Any, Optional +from typing import TYPE_CHECKING, Any import numpy as np from ase import Atoms @@ -59,6 +59,9 @@ class FreezingString: ``nnodes_min``. The step size is measured along the Cartesian arc length of the initial linear interpolation. Default is 0.0 (derive step size from ``nnodes_min``). + raise_on_backtransf_fail : bool, optional + If ``True``, raise a RuntimeError if the RIC back transformation fails + to converge during interpolation or node growth. Default is ``True``. Attributes ---------- @@ -80,12 +83,14 @@ def __init__( interp_method: str = "ric", ninterp: int = 100, stepsize: float = 0.0, + raise_on_backtransf_fail: bool = True, ) -> None: self.interp: Any self.interp_method = interp_method self.nnodes_min = int(nnodes_min) self.ninterp = int(ninterp) self.use_cartesian_distance = True if stepsize > 0 else False + self.raise_on_backtransf_fail = raise_on_backtransf_fail if interp_method == "cart": self.interp = Linear @@ -116,13 +121,13 @@ def __init__( self.r_string: list[Atoms] = [reactant.copy()] self.r_fix: list[bool] = [True] - self.r_energy: list[Optional[float]] = [None] - self.r_tangent: list[Optional[NDArray[Any]]] = [None] + self.r_energy: list[float | None] = [None] + self.r_tangent: list[NDArray[Any] | None] = [None] self.r_nnodes = len(self.r_string) self.p_string: list[Atoms] = [product.copy()] self.p_fix: list[bool] = [True] - self.p_energy: list[Optional[float]] = [None] - self.p_tangent: list[Optional[NDArray[Any]]] = [None] + self.p_energy: list[float | None] = [None] + self.p_tangent: list[NDArray[Any] | None] = [None] self.p_nnodes = len(self.p_string) self.growing = True @@ -147,7 +152,10 @@ def interpolate(self, outdir: Path | str) -> None: r_atoms = self.r_string[-1] p_atoms = self.p_string[-1] - r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(), p_atoms.get_positions()) + r_xyz, p_xyz = project_trans_rot( + r_atoms.get_positions(), + p_atoms.get_positions(), + ) r_xyz, p_xyz = r_xyz.flatten(), p_xyz.flatten() interp = self.interp(r_atoms, p_atoms, ninterp=self.ninterp) @@ -164,7 +172,11 @@ def interpolate(self, outdir: Path | str) -> None: for i, atoms in enumerate(path): f.write(f"{self.natoms}\n") f.write(f"{s[i]:.5f}\n") - for atom, xyz in zip(atoms.get_chemical_symbols(), atoms.get_positions(), strict=True): + for atom, xyz in zip( + atoms.get_chemical_symbols(), + atoms.get_positions(), + strict=True, + ): x, y, z = map(float, xyz) f.write(f"{atom} {x:.8f} {y:.8f} {z:.8f}\n") @@ -180,7 +192,10 @@ def grow(self) -> None: r_atoms = self.r_string[-1] p_atoms = self.p_string[-1] - r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(), p_atoms.get_positions()) + r_xyz, p_xyz = project_trans_rot( + r_atoms.get_positions(), + p_atoms.get_positions(), + ) r_xyz, p_xyz = r_xyz.flatten(), p_xyz.flatten() return_q = self.use_cartesian_distance @@ -188,7 +203,11 @@ def grow(self) -> None: try: self.coordsobj = interp.coords except Exception: - self.coordsobj = Cartesian(r_atoms, p_atoms) + self.coordsobj = Cartesian( + r_atoms, + p_atoms, + raise_on_backtransf_fail=self.raise_on_backtransf_fail, + ) if self.use_cartesian_distance and self.interp_method == "ric": string = interp() @@ -349,7 +368,10 @@ def optimize(self, optimizer: Any) -> None: self.p_fix[i] = True self.ngrad += ngrad - self.dist = distance(self.r_string[-1].get_positions().flatten(), self.p_string[-1].get_positions().flatten()) + self.dist = distance( + self.r_string[-1].get_positions().flatten(), + self.p_string[-1].get_positions().flatten(), + ) if self.dist < self.stepsize: self.growing = False @@ -388,16 +410,24 @@ def write(self, outdir: Path | str) -> None: with outfile.open("w") as f: for i, atoms in enumerate(path): if fixed: - _, xyz = project_trans_rot_fixed(string[0], string[i], fixed=fixed_atoms) + _, xyz = project_trans_rot_fixed( + string[0], + string[i], + fixed=fixed_atoms, + ) else: _, xyz = project_trans_rot(string[0], string[i]) xyz = xyz.reshape(-1, 3) f.write(f"{self.natoms}\n") f.write(f"{s[i]:.5f} {energy[i]:.3f}\n") for atom, coord in zip(atoms.get_chemical_symbols(), xyz, strict=False): - f.write(f"{atom} {float(coord[0]):.8f} {float(coord[1]):.8f} {float(coord[2]):.8f}\n") + f.write( + f"{atom} {float(coord[0]):.8f} {float(coord[1]):.8f} {float(coord[2]):.8f}\n", + ) energy_str = np.array2string(energy, precision=1, floatmode="fixed") - logging.info(f"ITERATION: {self.iteration} DIST: {self.dist:.2f} ENERGY: {energy_str}") + logging.info( + f"ITERATION: {self.iteration} DIST: {self.dist:.2f} ENERGY: {energy_str}", + ) if not self.growing: with gradfile.open("w") as f: diff --git a/src/mlfsm/interp.py b/src/mlfsm/interp.py index f501d15..e22aaa6 100644 --- a/src/mlfsm/interp.py +++ b/src/mlfsm/interp.py @@ -1,7 +1,7 @@ """Interpolation methods for constructing paths between endpoint geometries.""" +from collections.abc import Callable from dataclasses import dataclass -from typing import Callable import numpy as np from ase import Atoms @@ -35,6 +35,10 @@ class Interpolate: If ``True``, return interpolated internal coordinate vectors instead of Cartesian positions. Only meaningful for :class:`RIC`. Default is ``False``. + raise_on_backtransf_fail : bool, optional + If ``True``, raise a RuntimeError if the RIC back transformation fails + to converge during interpolation or node growth. Only meaningful for + :class:`RIC`. Default is ``True``. """ atoms1: Atoms @@ -42,6 +46,7 @@ class Interpolate: ninterp: int gtol: float = 1e-4 return_q: bool = False + raise_on_backtransf_fail: bool = True def interpolate(self) -> NDArray[np.float32]: """Abstract interpolation routine — must be overridden by subclasses.""" @@ -127,7 +132,9 @@ def obj( rab_i = rab(f) x_i = xab(f).reshape(-1, 3) - return float((((rab_i - rab_c) ** 2) / rab_i**4).sum() + 5e-2 * ((x_i - x_c) ** 2).sum()) + return float( + (((rab_i - rab_c) ** 2) / rab_i**4).sum() + 5e-2 * ((x_i - x_c) ** 2).sum(), + ) def interpolate(self) -> NDArray[np.float32]: """Return LST-interpolated path. @@ -184,7 +191,12 @@ class RIC(Interpolate): def __post_init__(self) -> None: """Build the shared redundant internal coordinate system.""" - self.coords = Redundant(self.atoms1, self.atoms2, verbose=False) + self.coords = Redundant( + self.atoms1, + self.atoms2, + verbose=False, + raise_on_backtransf_fail=self.raise_on_backtransf_fail, + ) def interpolate(self) -> NDArray[np.float32]: """Return RIC-interpolated path in Cartesian (or internal) coordinates. From 461a7c07b4719ab8ed864313be1fd9998d62bf70 Mon Sep 17 00:00:00 2001 From: Jonah Marks Date: Wed, 13 May 2026 14:56:13 +0200 Subject: [PATCH 3/8] revert some formatting and typing changes --- src/mlfsm/coords.py | 101 +++++++++++++++----------------------------- 1 file changed, 34 insertions(+), 67 deletions(-) diff --git a/src/mlfsm/coords.py b/src/mlfsm/coords.py index b8d4d9c..e5452bf 100644 --- a/src/mlfsm/coords.py +++ b/src/mlfsm/coords.py @@ -1,7 +1,7 @@ """Coordinate generation and transformation tools for FSM optimization.""" import itertools -from typing import Any +from typing import Any, Dict, List, Optional, Tuple import networkx as nx import numpy as np @@ -54,7 +54,7 @@ def __init__( elif verbose: self.qprint(self.atoms1) - def construct(self) -> dict[str, Any]: + def construct(self) -> Dict[str, Any]: """Construct the coordinate representation for a given atom set.""" raise NotImplementedError("No construct function") @@ -82,9 +82,9 @@ def dqprint(self, atoms1: Atoms, atoms2: Atoms) -> None: print(f"\n{'Coordinate':15}{'Value':15}") for name, q1_i, q2_i, dq_i in zip(self.keys, q1, q2, (q2 - q1), strict=True): star = "" - if (("bend" in name or "tors" in name or "oop" in name) and dq_i < -np.pi) or ( - ("bend" in name or "tors" in name or "oop" in name) and dq_i > np.pi - ): + if ("bend" in name or "tors" in name or "oop" in name) and dq_i < -np.pi: + star = "*" + elif ("bend" in name or "tors" in name or "oop" in name) and dq_i > np.pi: star = "*" print(f"{name:15s} = {q1_i:15.8f} {q2_i:15.8f} {dq_i:15.8f} {star}") @@ -131,7 +131,7 @@ def x( dx = BT_inv.T @ dq rms_dx = np.sqrt(np.mean(dx**2)) rms_dq = np.sqrt(np.mean(dq**2)) - xyz1.copy() + dx.reshape(-1, 3) / angs_to_bohr + xyz_backup = xyz1.copy() + dx.reshape(-1, 3) / angs_to_bohr dq_min = rms_dq niter = 1 @@ -172,7 +172,7 @@ def x( return np.array(xyz_backup, dtype=np.float64) if rms_dq < dq_min: - xyz1.copy() + xyz_backup = xyz1.copy() return xyz1 @@ -180,7 +180,7 @@ def x( class Cartesian(Coordinates): """Cartesian coordinate system used for atoms.""" - def construct(self) -> dict[str, Any]: + def construct(self) -> Dict[str, Any]: """Build Cartesian coordinate representation.""" coords = {} natoms = len(self.atoms1.numbers) @@ -254,7 +254,7 @@ def connectivity( # R = euclidean(xyz[i], xyz[j]) R = atoms.get_distance(i, j, mic=True) Rcov = covalent_radii[z[i]] + covalent_radii[z[j]] - if 1.3 * Rcov > R: + if R < 1.3 * Rcov: conn[i, j] = np.int64(1) conn[j, i] = np.int64(1) @@ -279,10 +279,7 @@ def connectivity( R = atoms.get_distance(i, j, mic=True) # R = euclidean(xyz[i], xyz[j]) if conn_frag_ij == 0.0 or conn_frag_ij > R: - conn_frag_dist[i_frag, j_frag] = conn_frag_dist[ - j_frag, - i_frag, - ] = R + conn_frag_dist[i_frag, j_frag] = conn_frag_dist[j_frag, i_frag] = R conn_frag_idx[i_frag, j_frag] = np.array([i, j], dtype=np.int64) conn_frag_idx[j_frag, i_frag] = np.array([j, i], dtype=np.int64) @@ -301,7 +298,7 @@ def connectivity( conn_frag_ij = conn_frag_dist[i_frag, j_frag] # R = euclidean(xyz[i], xyz[j]) R = atoms.get_distance(i, j, mic=True) - if R < 2.0 or 1.3 * conn_frag_ij > R: # noqa: PLR2004 + if R < 2.0 or R < 1.3 * conn_frag_ij: # noqa: PLR2004 conn_frag_aux[i, j] = np.int64(1) conn_frag_aux[j, i] = np.int64(1) conn_frag_aux = conn_frag_aux - conn_frag @@ -320,22 +317,26 @@ def connectivity( # find hydrogen bonds conn_hbond: NDArray[np.int64] = np.zeros((natoms, natoms), dtype=np.int64) for i, j in itertools.combinations(range(natoms), 2): - if (is_hbond_h[i] and not conn[i, j] and z[j] in X_atnum) or ( - is_hbond_h[j] and not conn[i, j] and z[i] in X_atnum - ): + if is_hbond_h[i] and not conn[i, j] and z[j] in X_atnum: + # R = euclidean(xyz[i], xyz[j]) + R = atoms.get_distance(i, j, mic=True) + Rvdw = vdw_radii[z[i]] + vdw_radii[z[j]] + if R < 0.9 * Rvdw: + conn_hbond[i, j] = conn_hbond[j, i] = 1 + elif is_hbond_h[j] and not conn[i, j] and z[i] in X_atnum: # R = euclidean(xyz[i], xyz[j]) R = atoms.get_distance(i, j, mic=True) Rvdw = vdw_radii[z[i]] + vdw_radii[z[j]] - if 0.9 * Rvdw > R: + if R < 0.9 * Rvdw: conn_hbond[i, j] = conn_hbond[j, i] = 1 return frags, conn, conn_frag, conn_frag_aux, conn_hbond - def atoms_to_ric(self, atoms: Atoms) -> dict[str, Any]: + def atoms_to_ric(self, atoms: Atoms) -> Dict[str, Any]: """Generate a redundant internal coordinate (RIC) set from ASE.Atoms object.""" angle_thresh = np.cos(175.0 * np.pi / 180.0) - coords: dict[str, Any] = {} + coords: Dict[str, Any] = {} xyz = atoms.get_positions() xyzb = xyz * angs_to_bohr _frags, conn, conn_frag, conn_frag_aux, conn_hbond = self.connectivity(atoms) @@ -375,23 +376,16 @@ def atoms_to_ric(self, atoms: Atoms) -> dict[str, Any]: if total_conn[i, j]: for k in range(natoms): if total_conn[j, k] and i != k and j != k: # noqa: PLR1714 - for l in range( # noqa: E741 - i + 1, - natoms, - ): # l>i prevents double counting - if total_conn[k, l] and l not in (i, j, k) and not total_conn[l, i]: + for l in range(i + 1, natoms): # l>i prevents double counting # noqa: E741 + if total_conn[k, l] and i != l and j != l and k != l and not total_conn[l, i]: # noqa: PLR1714 check = self.checktors(xyz[i], xyz[j], xyz[k], xyz[l]) if not check: continue ang1 = Angle(i, j, k) ang2 = Angle(j, k, l) - if np.abs(np.cos(ang1.value(xyzb))) > np.abs( - angle_thresh, - ): + if np.abs(np.cos(ang1.value(xyzb))) > np.abs(angle_thresh): continue - if np.abs(np.cos(ang2.value(xyzb))) > np.abs( - angle_thresh, - ): + if np.abs(np.cos(ang2.value(xyzb))) > np.abs(angle_thresh): continue coords[f"tors_{i}_{j}_{k}_{l}"] = Dihedral(i, j, k, l) @@ -402,40 +396,21 @@ def atoms_to_ric(self, atoms: Atoms) -> dict[str, Any]: for c in b_neighbors: for d in b_neighbors: if a < c < d: - for i, j, k in sorted( - itertools.permutations([a, c, d], 3), - ): + for i, j, k in sorted(itertools.permutations([a, c, d], 3)): # noqa: C414 ang1 = Angle(b, i, j) ang2 = Angle(i, j, k) - if np.abs(np.cos(ang1.value(xyzb))) > np.abs( - angle_thresh, - ): + if np.abs(np.cos(ang1.value(xyzb))) > np.abs(angle_thresh): continue - if np.abs(np.cos(ang2.value(xyzb))) > np.abs( - angle_thresh, - ): + if np.abs(np.cos(ang2.value(xyzb))) > np.abs(angle_thresh): continue - if ( - np.abs( - np.dot( - ang1.normal_vector(xyzb), - ang2.normal_vector(xyzb), - ), - ) - > angle_thresh - ): - coords[f"oop_{b}_{i}_{j}_{k}"] = OutOfPlane( - b, - i, - j, - k, - ) + if np.abs(np.dot(ang1.normal_vector(xyzb), ang2.normal_vector(xyzb))) > angle_thresh: + coords[f"oop_{b}_{i}_{j}_{k}"] = OutOfPlane(b, i, j, k) if natoms > 4: # noqa: PLR2004 break return coords - def construct(self) -> dict[str, Any]: + def construct(self) -> Dict[str, Any]: """Construct the full set of internal coordinates based on input atoms.""" coords1 = self.atoms_to_ric(self.atoms1) if self.atoms2 is None: @@ -453,7 +428,7 @@ def construct(self) -> dict[str, Any]: # Check both ends for ill-defined torsions keys = list(coords.keys()) to_delete = [] - to_add: dict[str, Any] = {} + to_add: Dict[str, Any] = {} xyzb1 = self.atoms1.get_positions() * angs_to_bohr xyzb2 = self.atoms2.get_positions() * angs_to_bohr for _i, (name, coord) in enumerate(coords.items()): @@ -497,11 +472,7 @@ def construct(self) -> dict[str, Any]: basecoord = name[:-2] to_delete.append(basecoord + "_0") to_delete.append(basecoord + "_1") - to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle( - coord.a, - coord.b, - coord.c, - ) + to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle(coord.a,coord.b,coord.c) if "linearbnd" in name: a, b, c = coord.a, coord.b, coord.c ang = Angle(a, b, c) @@ -511,11 +482,7 @@ def construct(self) -> dict[str, Any]: basecoord = name[:-2] to_delete.append(basecoord + "_0") to_delete.append(basecoord + "_1") - to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle( - coord.a, - coord.b, - coord.c, - ) + to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle(coord.a, coord.b, coord.c) for k in set(to_delete): del coords[k] From 0da56d33d29a68086937623713723d7047937373 Mon Sep 17 00:00:00 2001 From: Jonah Marks Date: Wed, 13 May 2026 15:02:48 +0200 Subject: [PATCH 4/8] rever more formatting and typing changes --- src/mlfsm/cos.py | 39 +++++++++++---------------------------- src/mlfsm/interp.py | 11 ++--------- 2 files changed, 13 insertions(+), 37 deletions(-) diff --git a/src/mlfsm/cos.py b/src/mlfsm/cos.py index 186ea32..a1859df 100644 --- a/src/mlfsm/cos.py +++ b/src/mlfsm/cos.py @@ -2,7 +2,7 @@ import logging from pathlib import Path -from typing import TYPE_CHECKING, Any +from typing import TYPE_CHECKING, Any, Optional import numpy as np from ase import Atoms @@ -121,13 +121,13 @@ def __init__( self.r_string: list[Atoms] = [reactant.copy()] self.r_fix: list[bool] = [True] - self.r_energy: list[float | None] = [None] - self.r_tangent: list[NDArray[Any] | None] = [None] + self.r_energy: list[Optional[float]] = [None] + self.r_tangent: list[Optional[NDArray[Any]]] = [None] self.r_nnodes = len(self.r_string) self.p_string: list[Atoms] = [product.copy()] self.p_fix: list[bool] = [True] - self.p_energy: list[float | None] = [None] - self.p_tangent: list[NDArray[Any] | None] = [None] + self.p_energy: list[Optional[float]] = [None] + self.p_tangent: list[Optional[NDArray[Any]]] = [None] self.p_nnodes = len(self.p_string) self.growing = True @@ -152,10 +152,7 @@ def interpolate(self, outdir: Path | str) -> None: r_atoms = self.r_string[-1] p_atoms = self.p_string[-1] - r_xyz, p_xyz = project_trans_rot( - r_atoms.get_positions(), - p_atoms.get_positions(), - ) + r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(),p_atoms.get_positions()) r_xyz, p_xyz = r_xyz.flatten(), p_xyz.flatten() interp = self.interp(r_atoms, p_atoms, ninterp=self.ninterp) @@ -192,10 +189,7 @@ def grow(self) -> None: r_atoms = self.r_string[-1] p_atoms = self.p_string[-1] - r_xyz, p_xyz = project_trans_rot( - r_atoms.get_positions(), - p_atoms.get_positions(), - ) + r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(),p_atoms.get_positions()) r_xyz, p_xyz = r_xyz.flatten(), p_xyz.flatten() return_q = self.use_cartesian_distance @@ -368,10 +362,7 @@ def optimize(self, optimizer: Any) -> None: self.p_fix[i] = True self.ngrad += ngrad - self.dist = distance( - self.r_string[-1].get_positions().flatten(), - self.p_string[-1].get_positions().flatten(), - ) + self.dist = distance(self.r_string[-1].get_positions().flatten(),self.p_string[-1].get_positions().flatten()) if self.dist < self.stepsize: self.growing = False @@ -410,24 +401,16 @@ def write(self, outdir: Path | str) -> None: with outfile.open("w") as f: for i, atoms in enumerate(path): if fixed: - _, xyz = project_trans_rot_fixed( - string[0], - string[i], - fixed=fixed_atoms, - ) + _, xyz = project_trans_rot_fixed(string[0],string[i],fixed=fixed_atoms) else: _, xyz = project_trans_rot(string[0], string[i]) xyz = xyz.reshape(-1, 3) f.write(f"{self.natoms}\n") f.write(f"{s[i]:.5f} {energy[i]:.3f}\n") for atom, coord in zip(atoms.get_chemical_symbols(), xyz, strict=False): - f.write( - f"{atom} {float(coord[0]):.8f} {float(coord[1]):.8f} {float(coord[2]):.8f}\n", - ) + f.write(f"{atom} {float(coord[0]):.8f} {float(coord[1]):.8f} {float(coord[2]):.8f}\n") energy_str = np.array2string(energy, precision=1, floatmode="fixed") - logging.info( - f"ITERATION: {self.iteration} DIST: {self.dist:.2f} ENERGY: {energy_str}", - ) + logging.info(f"ITERATION: {self.iteration} DIST: {self.dist:.2f} ENERGY: {energy_str}") if not self.growing: with gradfile.open("w") as f: diff --git a/src/mlfsm/interp.py b/src/mlfsm/interp.py index e22aaa6..60afb44 100644 --- a/src/mlfsm/interp.py +++ b/src/mlfsm/interp.py @@ -132,9 +132,7 @@ def obj( rab_i = rab(f) x_i = xab(f).reshape(-1, 3) - return float( - (((rab_i - rab_c) ** 2) / rab_i**4).sum() + 5e-2 * ((x_i - x_c) ** 2).sum(), - ) + return float((((rab_i - rab_c) ** 2) / rab_i**4).sum() + 5e-2 * ((x_i - x_c) ** 2).sum()) def interpolate(self) -> NDArray[np.float32]: """Return LST-interpolated path. @@ -191,12 +189,7 @@ class RIC(Interpolate): def __post_init__(self) -> None: """Build the shared redundant internal coordinate system.""" - self.coords = Redundant( - self.atoms1, - self.atoms2, - verbose=False, - raise_on_backtransf_fail=self.raise_on_backtransf_fail, - ) + self.coords = Redundant(self.atoms1,self.atoms2,verbose=False,raise_on_backtransf_fail=self.raise_on_backtransf_fail) def interpolate(self) -> NDArray[np.float32]: """Return RIC-interpolated path in Cartesian (or internal) coordinates. From aa93801f5098525f6ceca48cdf3d7d2dd9b52a4c Mon Sep 17 00:00:00 2001 From: Jonah Marks Date: Wed, 13 May 2026 15:12:24 +0200 Subject: [PATCH 5/8] revert one more change in atoms_to_ric --- src/mlfsm/coords.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/mlfsm/coords.py b/src/mlfsm/coords.py index e5452bf..c9a9161 100644 --- a/src/mlfsm/coords.py +++ b/src/mlfsm/coords.py @@ -1,7 +1,7 @@ """Coordinate generation and transformation tools for FSM optimization.""" import itertools -from typing import Any, Dict, List, Optional, Tuple +from typing import Any, Dict import networkx as nx import numpy as np @@ -396,7 +396,7 @@ def atoms_to_ric(self, atoms: Atoms) -> Dict[str, Any]: for c in b_neighbors: for d in b_neighbors: if a < c < d: - for i, j, k in sorted(itertools.permutations([a, c, d], 3)): # noqa: C414 + for i, j, k in sorted(list(itertools.permutations([a, c, d], 3))): # noqa: C414 ang1 = Angle(b, i, j) ang2 = Angle(i, j, k) if np.abs(np.cos(ang1.value(xyzb))) > np.abs(angle_thresh): @@ -472,7 +472,7 @@ def construct(self) -> Dict[str, Any]: basecoord = name[:-2] to_delete.append(basecoord + "_0") to_delete.append(basecoord + "_1") - to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle(coord.a,coord.b,coord.c) + to_add[f"bend_{coord.a}_{coord.b}_{coord.c}"] = Angle(coord.a, coord.b, coord.c) if "linearbnd" in name: a, b, c = coord.a, coord.b, coord.c ang = Angle(a, b, c) From cca7bad038f485dfd93745bc5ea9b59f8e63e52d Mon Sep 17 00:00:00 2001 From: Jonah Marks Date: Wed, 13 May 2026 15:19:32 +0200 Subject: [PATCH 6/8] fix merge conflict due to output files --- .DS_Store | Bin 0 -> 6148 bytes docs/.DS_Store | Bin 0 -> 6148 bytes .../fsm.out | 1929 ++++++++++++ .../ngrad.txt | 1 + .../vfile_01.xyz | 72 + .../vfile_02.xyz | 108 + .../vfile_03.xyz | 144 + .../vfile_04.xyz | 180 ++ .../vfile_05.xyz | 216 ++ .../vfile_06.xyz | 252 ++ .../vfile_07.xyz | 288 ++ .../vfile_08.xyz | 324 ++ .../vfile_09.xyz | 342 +++ ts_opt.qcin.out | 2700 +++++++++++++++++ 14 files changed, 6556 insertions(+) create mode 100644 .DS_Store create mode 100644 docs/.DS_Store create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/fsm.out create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_01.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_02.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_03.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_04.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_05.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_06.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_07.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_08.xyz create mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_09.xyz create mode 100644 ts_opt.qcin.out diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..0df17390138ab6abb063d1f59914f3ff3c4d52b3 GIT binary patch literal 6148 zcmeHK%Wl&^6upzA)TRPu0a7U{NDj019>-fvMw(VuygDNM6G~ z@C$7D68?o1oI5kEY`1J7LUW}%XCC+5nK{aMGDIZ$i|95{n}{4ZW9u@C3yjCv&soFt 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/dev/null +++ b/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/fsm.out @@ -0,0 +1,1929 @@ + ====================================================================== + ML-FSM: Machine Learning Freezing String Method + Version 1.0.1 + ====================================================================== + + Developed and maintained by: + The Gomes Research Group + University of Iowa, Department of Chemical and Biochemical Engineering + + Contributors: Jonah Marks, Jonathon Vandezande, Joe Gomes + + Date/Time: 2026-04-18 21:35:55 + + ====================================================================== + INPUT PARAMETERS + ====================================================================== + + Optimization coordinates : cart + Interpolation method : ric + Optimizer : L-BFGS-B + Max optimizer iterations : 2 + Max line search iterations : 3 + Max displacement (dmax) : 0.0500 Å + Target node count : 18 + Interpolation points : 50 + Step size : derived from target node count + + ====================================================================== + MOLECULAR SYSTEM + ====================================================================== + + Formula : C6H10 + Atoms : 16 + Charge : 0 + Multiplicity : 1 + Fixed atoms : None + + ====================================================================== + CALCULATOR + ====================================================================== + + Calculator : EMT + Asap cutoff : False + + ====================================================================== + INITIAL STRUCTURES + ====================================================================== + + Reactant (Angstroms) + ---------------------------------------------------------------------- + + Sym X Y Z + C -0.616734 -1.522943 0.405340 + C -1.503453 1.396619 0.551290 + C -1.760885 0.527729 -0.427234 + C -1.552531 -0.929363 -0.337191 + C 2.841159 -0.318284 0.009372 + C 2.186082 0.798418 -0.286425 + H -2.166553 0.897657 -1.368945 + H -2.214962 -1.545682 -0.944647 + H -0.530938 -2.605415 0.443404 + H -1.656476 2.464239 0.420436 + H 0.096111 -0.947440 0.992433 + H -1.141043 1.065431 1.522136 + H 2.371499 -1.295017 -0.084528 + H 1.154099 0.784012 -0.630692 + H 3.871394 -0.306654 0.357751 + H 2.655052 1.775804 -0.198255 + + Product (Angstroms) + ---------------------------------------------------------------------- + + Sym X Y Z + C 0.258603 -1.481578 -0.054156 + C -0.287461 1.459471 0.101650 + C -1.373356 0.414720 0.051356 + C -1.129062 -0.892570 -0.035095 + C 1.314656 -0.461931 0.380076 + C 1.073582 0.885399 -0.299654 + H -2.403642 0.767193 0.086505 + H -1.963658 -1.590669 -0.090338 + H 0.483343 -1.852163 -1.065527 + H -0.553674 2.299545 -0.553031 + H 0.292484 -2.363533 0.598716 + H -0.232271 1.880556 1.116994 + H 2.319139 -0.839525 0.155500 + H 1.101811 0.748434 -1.389418 + H 1.260251 -0.328891 1.469300 + H 1.871074 1.594655 -0.048633 + + ====================================================================== + PATH INITIALIZATION + ====================================================================== + + Total path distance : 5.6933 Å + Step size : 0.3163 Å + Target node count : 18 + + Internal coordinate set : 113 coordinates + Stretches : 37 + Bends : 32 + Torsions : 38 + Out-of-plane bends : 6 + + ====================================================================== + ITERATION 1 + ====================================================================== + + Frontier distance : 5.6933 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.616734 -1.522943 0.405340 + C -1.503453 1.396619 0.551290 + C -1.760885 0.527729 -0.427234 + C -1.552531 -0.929363 -0.337191 + C 2.841159 -0.318284 0.009372 + C 2.186082 0.798418 -0.286425 + H -2.166553 0.897657 -1.368945 + H -2.214962 -1.545682 -0.944647 + H -0.530938 -2.605415 0.443404 + H -1.656476 2.464239 0.420436 + H 0.096111 -0.947440 0.992433 + H -1.141043 1.065431 1.522136 + H 2.371499 -1.295017 -0.084528 + H 1.154099 0.784012 -0.630692 + H 3.871394 -0.306654 0.357751 + H 2.655052 1.775804 -0.198255 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3307 Å from frontier node): + + Sym X Y Z + C -0.567001 -1.539050 0.359134 + C -1.421582 1.416975 0.532369 + C -1.753698 0.514338 -0.399038 + C -1.537111 -0.927469 -0.325441 + C 2.771394 -0.309234 0.049383 + C 2.134213 0.804864 -0.284843 + H -2.244304 0.881924 -1.296180 + H -2.223332 -1.545432 -0.887116 + H -0.478013 -2.621674 0.311703 + H -1.574418 2.475322 0.351297 + H 0.096431 -1.012421 1.019498 + H -1.076754 1.133196 1.516556 + H 2.367338 -1.285010 -0.092980 + H 1.140573 0.780095 -0.693266 + H 3.785806 -0.289401 0.465412 + H 2.612276 1.762091 -0.202243 + + Current Product Frontier Node: + + Sym X Y Z + C 0.258603 -1.481578 -0.054156 + C -0.287461 1.459471 0.101650 + C -1.373356 0.414720 0.051356 + C -1.129062 -0.892570 -0.035095 + C 1.314656 -0.461931 0.380076 + C 1.073582 0.885399 -0.299654 + H -2.403642 0.767193 0.086505 + H -1.963658 -1.590669 -0.090338 + H 0.483343 -1.852163 -1.065527 + H -0.553674 2.299545 -0.553031 + H 0.292484 -2.363533 0.598716 + H -0.232271 1.880556 1.116994 + H 2.319139 -0.839525 0.155500 + H 1.101811 0.748434 -1.389418 + H 1.260251 -0.328891 1.469300 + H 1.871074 1.594655 -0.048633 + + Interpolating... + + Product-side interpolated structure (actual step: 0.3399 Å from frontier node): + + Sym X Y Z + C 0.183903 -1.506059 -0.001305 + C -0.322873 1.479505 0.098083 + C -1.396214 0.439411 0.053600 + C -1.176722 -0.878135 0.005895 + C 1.408061 -0.431622 0.370448 + C 1.144060 0.853176 -0.343823 + H -2.418800 0.805166 0.040826 + H -2.031510 -1.550059 -0.040379 + H 0.364536 -1.976604 -0.977773 + H -0.588599 2.314291 -0.563357 + H 0.250689 -2.275556 0.736517 + H -0.208198 1.888002 1.100536 + H 2.327642 -0.907729 0.067303 + H 1.070312 0.675381 -1.416576 + H 1.482988 -0.264459 1.458824 + H 1.942543 1.574405 -0.164576 + + Optimizing... + + r[0] (endpoint): energy = +6.189448 eV + + Sym X Y Z + C -0.616734 -1.522943 0.405340 + C -1.503453 1.396619 0.551290 + C -1.760885 0.527729 -0.427234 + C -1.552531 -0.929363 -0.337191 + C 2.841159 -0.318284 0.009372 + C 2.186082 0.798418 -0.286425 + H -2.166553 0.897657 -1.368945 + H -2.214962 -1.545682 -0.944647 + H -0.530938 -2.605415 0.443404 + H -1.656476 2.464239 0.420436 + H 0.096111 -0.947440 0.992433 + H -1.141043 1.065431 1.522136 + H 2.371499 -1.295017 -0.084528 + H 1.154099 0.784012 -0.630692 + H 3.871394 -0.306654 0.357751 + H 2.655052 1.775804 -0.198255 + + r[1] (optimized): energy = +3.906874 eV nfev = 3 (nit = 2, nls = 1) + + Sym X Y Z + C -0.617001 -1.489050 0.309134 + C -1.471582 1.366975 0.482369 + C -1.703698 0.481176 -0.349038 + C -1.487111 -0.884086 -0.275441 + C 2.721394 -0.259234 -0.000617 + C 2.184213 0.754864 -0.234843 + H -2.288675 0.926871 -1.336332 + H -2.265158 -1.588112 -0.929472 + H -0.429537 -2.671340 0.261703 + H -1.624418 2.525322 0.301297 + H 0.146431 -0.962421 1.069498 + H -1.028096 1.085037 1.564518 + H 2.317338 -1.335010 -0.142980 + H 1.090573 0.744602 -0.743266 + H 3.825416 -0.239401 0.510662 + H 2.662276 1.812091 -0.152243 + + p[0] (endpoint): energy = +5.754913 eV + + Sym X Y Z + C 0.258603 -1.481578 -0.054156 + C -0.287461 1.459471 0.101650 + C -1.373356 0.414720 0.051356 + C -1.129062 -0.892570 -0.035095 + C 1.314656 -0.461931 0.380076 + C 1.073582 0.885399 -0.299654 + H -2.403642 0.767193 0.086505 + H -1.963658 -1.590669 -0.090338 + H 0.483343 -1.852163 -1.065527 + H -0.553674 2.299545 -0.553031 + H 0.292484 -2.363533 0.598716 + H -0.232271 1.880556 1.116994 + H 2.319139 -0.839525 0.155500 + H 1.101811 0.748434 -1.389418 + H 1.260251 -0.328891 1.469300 + H 1.871074 1.594655 -0.048633 + + p[1] (optimized): energy = +4.026681 eV nfev = 3 (nit = 2, nls = 1) + + Sym X Y Z + C 0.133903 -1.456059 -0.008842 + C -0.298823 1.429505 0.052025 + C -1.346214 0.389411 0.006035 + C -1.126722 -0.828135 0.049545 + C 1.358061 -0.381622 0.320448 + C 1.094060 0.803176 -0.293823 + H -2.468800 0.853343 -0.009174 + H -2.076682 -1.594000 -0.090379 + H 0.410777 -2.026604 -1.026326 + H -0.638599 2.364291 -0.610942 + H 0.298942 -2.324656 0.786517 + H -0.162246 1.931472 1.144721 + H 2.375244 -0.956934 0.017303 + H 1.020312 0.625381 -1.466576 + H 1.532988 -0.214459 1.505297 + H 1.987039 1.617572 -0.117488 + + ---------------------------------------------------------------------- + Iteration 1 energy summary (frontier distance = 4.9100 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +2.2826 + 2 r +3.906874 +0.0000 + 3 p +4.026681 +0.1198 + 4 pP +5.754913 +1.8480 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 2 + ====================================================================== + + Frontier distance : 4.9100 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.617001 -1.489050 0.309134 + C -1.471582 1.366975 0.482369 + C -1.703698 0.481176 -0.349038 + C -1.487111 -0.884086 -0.275441 + C 2.721394 -0.259234 -0.000617 + C 2.184213 0.754864 -0.234843 + H -2.288675 0.926871 -1.336332 + H -2.265158 -1.588112 -0.929472 + H -0.429537 -2.671340 0.261703 + H -1.624418 2.525322 0.301297 + H 0.146431 -0.962421 1.069498 + H -1.028096 1.085037 1.564518 + H 2.317338 -1.335010 -0.142980 + H 1.090573 0.744602 -0.743266 + H 3.825416 -0.239401 0.510662 + H 2.662276 1.812091 -0.152243 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3014 Å from frontier node): + + Sym X Y Z + C -0.571257 -1.501389 0.276517 + C -1.401675 1.393263 0.469368 + C -1.693080 0.473347 -0.330023 + C -1.467847 -0.878667 -0.261909 + C 2.654041 -0.257637 0.033261 + C 2.124552 0.761951 -0.230252 + H -2.352225 0.903862 -1.277446 + H -2.251570 -1.584215 -0.880445 + H -0.384485 -2.680160 0.144968 + H -1.559822 2.538603 0.239129 + H 0.152550 -1.038202 1.096638 + H -0.970607 1.160831 1.567858 + H 2.322035 -1.342313 -0.160518 + H 1.077154 0.742055 -0.792671 + H 3.736697 -0.231940 0.600918 + H 2.617906 1.808894 -0.160442 + + Current Product Frontier Node: + + Sym X Y Z + C 0.133903 -1.456059 -0.008842 + C -0.298823 1.429505 0.052025 + C -1.346214 0.389411 0.006035 + C -1.126722 -0.828135 0.049545 + C 1.358061 -0.381622 0.320448 + C 1.094060 0.803176 -0.293823 + H -2.468800 0.853343 -0.009174 + H -2.076682 -1.594000 -0.090379 + H 0.410777 -2.026604 -1.026326 + H -0.638599 2.364291 -0.610942 + H 0.298942 -2.324656 0.786517 + H -0.162246 1.931472 1.144721 + H 2.375244 -0.956934 0.017303 + H 1.020312 0.625381 -1.466576 + H 1.532988 -0.214459 1.505297 + H 1.987039 1.617572 -0.117488 + + Interpolating... + + Product-side interpolated structure (actual step: 0.3114 Å from frontier node): + + Sym X Y Z + C 0.090110 -1.470276 -0.007236 + C -0.370298 1.450314 0.097022 + C -1.377539 0.393685 0.003763 + C -1.151275 -0.830199 0.036721 + C 1.444146 -0.351982 0.317611 + C 1.150681 0.807974 -0.280109 + H -2.506355 0.837001 -0.063596 + H -2.090995 -1.590241 -0.128691 + H 0.346787 -2.095832 -1.000366 + H -0.708726 2.395250 -0.548266 + H 0.287055 -2.256187 0.832591 + H -0.194073 1.901954 1.196975 + H 2.384215 -1.004381 -0.049874 + H 1.004531 0.634801 -1.437335 + H 1.708452 -0.196833 1.492976 + H 2.015649 1.643237 -0.127235 + + Optimizing... + + r[2] (optimized): energy = +3.313386 eV nfev = 3 (nit = 2, nls = 1) + + Sym X Y Z + C -0.609061 -1.451389 0.247336 + C -1.451675 1.344826 0.419368 + C -1.643080 0.523347 -0.280023 + C -1.417847 -0.898136 -0.211909 + C 2.604041 -0.207637 -0.016739 + C 2.158298 0.711951 -0.197175 + H -2.320775 0.868698 -1.248470 + H -2.230588 -1.579526 -0.850130 + H -0.374665 -2.630160 0.106420 + H -1.547470 2.554391 0.203972 + H 0.170727 -1.009355 1.111886 + H -0.965539 1.199051 1.528701 + H 2.284363 -1.375192 -0.198025 + H 1.063668 0.729459 -0.815524 + H 3.686697 -0.216151 0.550918 + H 2.653278 1.838660 -0.128863 + + p[2] (optimized): energy = +3.590021 eV nfev = 3 (nit = 2, nls = 1) + + Sym X Y Z + C 0.040110 -1.420276 -0.015963 + C -0.420298 1.400314 0.047022 + C -1.327539 0.362855 0.045710 + C -1.101275 -0.780199 -0.008886 + C 1.394146 -0.301982 0.267611 + C 1.100681 0.757974 -0.230109 + H -2.479206 0.787001 -0.113596 + H -2.054809 -1.546531 -0.178691 + H 0.302208 -2.145832 -0.960091 + H -0.758726 2.412994 -0.498266 + H 0.322171 -2.271677 0.853468 + H -0.244073 1.856667 1.154794 + H 2.334215 -1.036982 -0.089413 + H 0.960682 0.590904 -1.469059 + H 1.758452 -0.190896 1.442976 + H 1.974067 1.600474 -0.150188 + + ---------------------------------------------------------------------- + Iteration 2 energy summary (frontier distance = 4.2334 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +2.8761 + 2 r +3.906874 +0.5935 + 3 r +3.313386 +0.0000 + 4 p +3.590021 +0.2766 + 5 p +4.026681 +0.7133 + 6 pP +5.754913 +2.4415 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 3 + ====================================================================== + + Frontier distance : 4.2334 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.609061 -1.451389 0.247336 + C -1.451675 1.344826 0.419368 + C -1.643080 0.523347 -0.280023 + C -1.417847 -0.898136 -0.211909 + C 2.604041 -0.207637 -0.016739 + C 2.158298 0.711951 -0.197175 + H -2.320775 0.868698 -1.248470 + H -2.230588 -1.579526 -0.850130 + H -0.374665 -2.630160 0.106420 + H -1.547470 2.554391 0.203972 + H 0.170727 -1.009355 1.111886 + H -0.965539 1.199051 1.528701 + H 2.284363 -1.375192 -0.198025 + H 1.063668 0.729459 -0.815524 + H 3.686697 -0.216151 0.550918 + H 2.653278 1.838660 -0.128863 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3409 Å from frontier node): + + Sym X Y Z + C -0.556310 -1.459721 0.213222 + C -1.367590 1.373717 0.406729 + C -1.625023 0.508966 -0.260467 + C -1.389261 -0.888273 -0.204274 + C 2.522961 -0.206437 0.021676 + C 2.081933 0.721180 -0.189634 + H -2.377949 0.841905 -1.176952 + H -2.212030 -1.573214 -0.796910 + H -0.328046 -2.629099 -0.013151 + H -1.479579 2.569759 0.141721 + H 0.177493 -1.104822 1.136514 + H -0.896107 1.279372 1.526152 + H 2.289577 -1.377599 -0.214500 + H 1.048874 0.724466 -0.874555 + H 3.579934 -0.209156 0.651079 + H 2.591496 1.831793 -0.144905 + + Current Product Frontier Node: + + Sym X Y Z + C 0.040110 -1.420276 -0.015963 + C -0.420298 1.400314 0.047022 + C -1.327539 0.362855 0.045710 + C -1.101275 -0.780199 -0.008886 + C 1.394146 -0.301982 0.267611 + C 1.100681 0.757974 -0.230109 + H -2.479206 0.787001 -0.113596 + H -2.054809 -1.546531 -0.178691 + H 0.302208 -2.145832 -0.960091 + H -0.758726 2.412994 -0.498266 + H 0.322171 -2.271677 0.853468 + H -0.244073 1.856667 1.154794 + H 2.334215 -1.036982 -0.089413 + H 0.960682 0.590904 -1.469059 + H 1.758452 -0.190896 1.442976 + H 1.974067 1.600474 -0.150188 + + Interpolating... + + Product-side interpolated structure (actual step: 0.2748 Å from frontier node): + + Sym X Y Z + C 0.016602 -1.414392 -0.000718 + C -0.463153 1.437675 0.081002 + C -1.338177 0.394371 0.032236 + C -1.103894 -0.765204 -0.013167 + C 1.491383 -0.266205 0.270377 + C 1.179978 0.774676 -0.216619 + H -2.488965 0.800064 -0.171799 + H -2.050974 -1.523786 -0.196668 + H 0.262065 -2.186152 -0.913394 + H -0.796753 2.461049 -0.457998 + H 0.321976 -2.185670 0.909763 + H -0.249129 1.858192 1.191359 + H 2.353719 -1.068803 -0.126018 + H 0.975423 0.609038 -1.437471 + H 1.923979 -0.160817 1.426130 + H 2.026292 1.638801 -0.155272 + + Optimizing... + + r[3] (optimized): energy = +3.215464 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.582477 -1.434915 0.189883 + C -1.391956 1.345880 0.374883 + C -1.597964 0.536995 -0.227776 + C -1.380906 -0.895795 -0.192785 + C 2.506135 -0.187034 0.003187 + C 2.095421 0.700855 -0.171296 + H -2.374843 0.839755 -1.156124 + H -2.212924 -1.579374 -0.803625 + H -0.335960 -2.607391 -0.020196 + H -1.458604 2.539621 0.163805 + H 0.155397 -1.125259 1.113300 + H -0.917756 1.287239 1.502606 + H 2.298196 -1.359964 -0.199115 + H 1.073673 0.708372 -0.850299 + H 3.555574 -0.197716 0.628010 + H 2.572881 1.814859 -0.149605 + + p[3] (optimized): energy = +3.129160 eV nfev = 3 (nit = 2, nls = 1) + + Sym X Y Z + C -0.033398 -1.364392 0.021682 + C -0.513153 1.387675 0.045088 + C -1.288177 0.444371 0.009731 + C -1.053894 -0.815204 0.008342 + C 1.441383 -0.216205 0.220377 + C 1.163624 0.724676 -0.166619 + H -2.453216 0.758151 -0.196683 + H -2.050997 -1.522568 -0.228233 + H 0.212065 -2.136152 -0.863394 + H -0.802862 2.446396 -0.424787 + H 0.285212 -2.156516 0.883513 + H -0.276279 1.816133 1.156672 + H 2.304608 -1.022108 -0.081184 + H 1.006475 0.623925 -1.395201 + H 1.881451 -0.174273 1.376130 + H 2.029426 1.616573 -0.153626 + + ---------------------------------------------------------------------- + Iteration 3 energy summary (frontier distance = 3.6019 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +3.0603 + 2 r +3.906874 +0.7777 + 3 r +3.313386 +0.1842 + 4 r +3.215464 +0.0863 + 5 p +3.129160 +0.0000 + 6 p +3.590021 +0.4609 + 7 p +4.026681 +0.8975 + 8 pP +5.754913 +2.6258 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 4 + ====================================================================== + + Frontier distance : 3.6019 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.582477 -1.434915 0.189883 + C -1.391956 1.345880 0.374883 + C -1.597964 0.536995 -0.227776 + C -1.380906 -0.895795 -0.192785 + C 2.506135 -0.187034 0.003187 + C 2.095421 0.700855 -0.171296 + H -2.374843 0.839755 -1.156124 + H -2.212924 -1.579374 -0.803625 + H -0.335960 -2.607391 -0.020196 + H -1.458604 2.539621 0.163805 + H 0.155397 -1.125259 1.113300 + H -0.917756 1.287239 1.502606 + H 2.298196 -1.359964 -0.199115 + H 1.073673 0.708372 -0.850299 + H 3.555574 -0.197716 0.628010 + H 2.572881 1.814859 -0.149605 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.2887 Å from frontier node): + + Sym X Y Z + C -0.536766 -1.439221 0.165773 + C -1.318846 1.364354 0.360554 + C -1.577473 0.526324 -0.211698 + C -1.357861 -0.891384 -0.183886 + C 2.434350 -0.182164 0.034633 + C 2.029448 0.705773 -0.162506 + H -2.414373 0.817162 -1.087626 + H -2.214599 -1.571582 -0.764779 + H -0.293745 -2.597156 -0.115282 + H -1.403209 2.548084 0.111276 + H 0.163907 -1.209045 1.126848 + H -0.853842 1.348917 1.492222 + H 2.303287 -1.353906 -0.209261 + H 1.062855 0.702160 -0.901242 + H 3.457566 -0.190079 0.711740 + H 2.523188 1.807885 -0.161911 + + Current Product Frontier Node: + + Sym X Y Z + C -0.033398 -1.364392 0.021682 + C -0.513153 1.387675 0.045088 + C -1.288177 0.444371 0.009731 + C -1.053894 -0.815204 0.008342 + C 1.441383 -0.216205 0.220377 + C 1.163624 0.724676 -0.166619 + H -2.453216 0.758151 -0.196683 + H -2.050997 -1.522568 -0.228233 + H 0.212065 -2.136152 -0.863394 + H -0.802862 2.446396 -0.424787 + H 0.285212 -2.156516 0.883513 + H -0.276279 1.816133 1.156672 + H 2.304608 -1.022108 -0.081184 + H 1.006475 0.623925 -1.395201 + H 1.881451 -0.174273 1.376130 + H 2.029426 1.616573 -0.153626 + + Interpolating... + + Product-side interpolated structure (actual step: 0.3150 Å from frontier node): + + Sym X Y Z + C -0.066475 -1.381653 0.021824 + C -0.572813 1.400447 0.084703 + C -1.311035 0.449899 -0.008454 + C -1.074030 -0.822731 -0.010913 + C 1.549212 -0.203983 0.212112 + C 1.250507 0.723695 -0.158383 + H -2.471131 0.750658 -0.266782 + H -2.068915 -1.522297 -0.275066 + H 0.167122 -2.196762 -0.830690 + H -0.854899 2.470931 -0.371305 + H 0.283088 -2.088548 0.922874 + H -0.297464 1.783703 1.201139 + H 2.321882 -1.076545 -0.132781 + H 1.010947 0.629119 -1.364361 + H 2.062990 -0.171320 1.340127 + H 2.074900 1.641513 -0.159189 + + Optimizing... + + r[4] (optimized): energy = +3.207798 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.540498 -1.433435 0.161628 + C -1.318817 1.358886 0.360021 + C -1.571805 0.529084 -0.206561 + C -1.353010 -0.887775 -0.179794 + C 2.435740 -0.185056 0.037396 + C 2.034360 0.708133 -0.155695 + H -2.407567 0.815212 -1.080713 + H -2.208320 -1.567281 -0.759649 + H -0.296910 -2.590638 -0.114092 + H -1.402714 2.541328 0.112203 + H 0.167678 -1.206395 1.129505 + H -0.859721 1.347477 1.485315 + H 2.300386 -1.360268 -0.211563 + H 1.055784 0.700768 -0.907261 + H 3.456371 -0.188113 0.711153 + H 2.529515 1.814688 -0.162215 + + p[4] (optimized): energy = +3.054202 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.091651 -1.360877 0.011540 + C -0.602943 1.363292 0.073330 + C -1.280459 0.485199 0.007079 + C -1.040748 -0.837608 -0.017766 + C 1.534872 -0.199792 0.214001 + C 1.256044 0.709708 -0.147267 + H -2.471468 0.749770 -0.280923 + H -2.055226 -1.507926 -0.268815 + H 0.168836 -2.209503 -0.841857 + H -0.869677 2.480723 -0.370119 + H 0.294713 -2.095506 0.929501 + H -0.301739 1.776939 1.205427 + H 2.310876 -1.076438 -0.131599 + H 0.996752 0.622136 -1.372057 + H 2.056636 -0.165717 1.325692 + H 2.062444 1.628791 -0.158512 + + ---------------------------------------------------------------------- + Iteration 4 energy summary (frontier distance = 3.0304 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +3.1352 + 2 r +3.906874 +0.8527 + 3 r +3.313386 +0.2592 + 4 r +3.215464 +0.1613 + 5 r +3.207798 +0.1536 + 6 p +3.054202 +0.0000 + 7 p +3.129160 +0.0750 + 8 p +3.590021 +0.5358 + 9 p +4.026681 +0.9725 + 10 pP +5.754913 +2.7007 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 5 + ====================================================================== + + Frontier distance : 3.0304 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.540498 -1.433435 0.161628 + C -1.318817 1.358886 0.360021 + C -1.571805 0.529084 -0.206561 + C -1.353010 -0.887775 -0.179794 + C 2.435740 -0.185056 0.037396 + C 2.034360 0.708133 -0.155695 + H -2.407567 0.815212 -1.080713 + H -2.208320 -1.567281 -0.759649 + H -0.296910 -2.590638 -0.114092 + H -1.402714 2.541328 0.112203 + H 0.167678 -1.206395 1.129505 + H -0.859721 1.347477 1.485315 + H 2.300386 -1.360268 -0.211563 + H 1.055784 0.700768 -0.907261 + H 3.456371 -0.188113 0.711153 + H 2.529515 1.814688 -0.162215 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3066 Å from frontier node): + + Sym X Y Z + C -0.495541 -1.436208 0.134776 + C -1.242851 1.373514 0.338517 + C -1.544543 0.522281 -0.184458 + C -1.324980 -0.884804 -0.166684 + C 2.358080 -0.180039 0.070256 + C 1.962093 0.711024 -0.146822 + H -2.437861 0.794963 -1.005972 + H -2.209382 -1.557167 -0.711173 + H -0.253748 -2.577663 -0.210385 + H -1.346704 2.547964 0.055856 + H 0.178688 -1.301087 1.133996 + H -0.796396 1.410744 1.470342 + H 2.303199 -1.349270 -0.224150 + H 1.045551 0.691284 -0.960339 + H 3.346390 -0.175774 0.797342 + H 2.478477 1.806853 -0.171425 + + Current Product Frontier Node: + + Sym X Y Z + C -0.091651 -1.360877 0.011540 + C -0.602943 1.363292 0.073330 + C -1.280459 0.485199 0.007079 + C -1.040748 -0.837608 -0.017766 + C 1.534872 -0.199792 0.214001 + C 1.256044 0.709708 -0.147267 + H -2.471468 0.749770 -0.280923 + H -2.055226 -1.507926 -0.268815 + H 0.168836 -2.209503 -0.841857 + H -0.869677 2.480723 -0.370119 + H 0.294713 -2.095506 0.929501 + H -0.301739 1.776939 1.205427 + H 2.310876 -1.076438 -0.131599 + H 0.996752 0.622136 -1.372057 + H 2.056636 -0.165717 1.325692 + H 2.062444 1.628791 -0.158512 + + Interpolating... + + Product-side interpolated structure (actual step: 0.3258 Å from frontier node): + + Sym X Y Z + C -0.134760 -1.376309 0.018529 + C -0.669392 1.381480 0.106951 + C -1.309986 0.492098 -0.013648 + C -1.072252 -0.840966 -0.028950 + C 1.641144 -0.188531 0.213688 + C 1.343529 0.713093 -0.139460 + H -2.486402 0.744952 -0.361030 + H -2.083253 -1.507303 -0.301067 + H 0.113688 -2.273421 -0.785627 + H -0.922270 2.500867 -0.329750 + H 0.286380 -2.014563 0.975984 + H -0.346944 1.756363 1.243492 + H 2.317323 -1.124596 -0.172016 + H 1.000365 0.627793 -1.331932 + H 2.232062 -0.153473 1.292874 + H 2.111241 1.659129 -0.168359 + + Optimizing... + + r[5] (optimized): energy = +3.200827 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.498511 -1.434654 0.131695 + C -1.244357 1.369798 0.335054 + C -1.540010 0.519870 -0.180735 + C -1.324412 -0.878935 -0.165265 + C 2.358018 -0.181429 0.071501 + C 1.964918 0.712830 -0.142184 + H -2.433773 0.794870 -1.002086 + H -2.205584 -1.556278 -0.709967 + H -0.256190 -2.573853 -0.208662 + H -1.346983 2.543167 0.056914 + H 0.181686 -1.299142 1.136021 + H -0.798639 1.409306 1.465300 + H 2.301909 -1.352943 -0.224704 + H 1.041363 0.689412 -0.963771 + H 3.344901 -0.174310 0.795280 + H 2.481290 1.809738 -0.171693 + + p[5] (optimized): energy = +3.054565 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.144651 -1.355847 0.007472 + C -0.691518 1.359006 0.112155 + C -1.291277 0.517628 -0.010028 + C -1.054541 -0.849169 -0.031282 + C 1.619548 -0.198413 0.212271 + C 1.333439 0.716308 -0.125296 + H -2.463848 0.728653 -0.345546 + H -2.072928 -1.495092 -0.300024 + H 0.098355 -2.261625 -0.771202 + H -0.910173 2.476652 -0.310266 + H 0.271666 -1.996379 0.958702 + H -0.361751 1.741709 1.231234 + H 2.310954 -1.126685 -0.172021 + H 0.993938 0.621682 -1.326748 + H 2.241574 -0.148610 1.275239 + H 2.115844 1.652789 -0.168719 + + ---------------------------------------------------------------------- + Iteration 5 energy summary (frontier distance = 2.4137 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +3.1352 + 2 r +3.906874 +0.8527 + 3 r +3.313386 +0.2592 + 4 r +3.215464 +0.1613 + 5 r +3.207798 +0.1536 + 6 r +3.200827 +0.1466 + 7 p +3.054565 +0.0004 + 8 p +3.054202 +0.0000 + 9 p +3.129160 +0.0750 + 10 p +3.590021 +0.5358 + 11 p +4.026681 +0.9725 + 12 pP +5.754913 +2.7007 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 6 + ====================================================================== + + Frontier distance : 2.4137 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.498511 -1.434654 0.131695 + C -1.244357 1.369798 0.335054 + C -1.540010 0.519870 -0.180735 + C -1.324412 -0.878935 -0.165265 + C 2.358018 -0.181429 0.071501 + C 1.964918 0.712830 -0.142184 + H -2.433773 0.794870 -1.002086 + H -2.205584 -1.556278 -0.709967 + H -0.256190 -2.573853 -0.208662 + H -1.346983 2.543167 0.056914 + H 0.181686 -1.299142 1.136021 + H -0.798639 1.409306 1.465300 + H 2.301909 -1.352943 -0.224704 + H 1.041363 0.689412 -0.963771 + H 3.344901 -0.174310 0.795280 + H 2.481290 1.809738 -0.171693 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3263 Å from frontier node): + + Sym X Y Z + C -0.449493 -1.427475 0.108750 + C -1.159877 1.371971 0.310529 + C -1.509161 0.520115 -0.164527 + C -1.291488 -0.874227 -0.154024 + C 2.260907 -0.173784 0.103054 + C 1.880012 0.715948 -0.140324 + H -2.454735 0.784642 -0.927765 + H -2.198289 -1.544075 -0.663236 + H -0.205468 -2.544915 -0.295273 + H -1.266116 2.542697 0.020444 + H 0.185295 -1.389952 1.140843 + H -0.734632 1.435707 1.447201 + H 2.305035 -1.334881 -0.219013 + H 1.031762 0.672445 -1.025058 + H 3.209909 -0.152344 0.880169 + H 2.421964 1.795575 -0.199073 + + Current Product Frontier Node: + + Sym X Y Z + C -0.144651 -1.355847 0.007472 + C -0.691518 1.359006 0.112155 + C -1.291277 0.517628 -0.010028 + C -1.054541 -0.849169 -0.031282 + C 1.619548 -0.198413 0.212271 + C 1.333439 0.716308 -0.125296 + H -2.463848 0.728653 -0.345546 + H -2.072928 -1.495092 -0.300024 + H 0.098355 -2.261625 -0.771202 + H -0.910173 2.476652 -0.310266 + H 0.271666 -1.996379 0.958702 + H -0.361751 1.741709 1.231234 + H 2.310954 -1.126685 -0.172021 + H 0.993938 0.621682 -1.326748 + H 2.241574 -0.148610 1.275239 + H 2.115844 1.652789 -0.168719 + + Interpolating... + + Product-side interpolated structure (actual step: 0.3201 Å from frontier node): + + Sym X Y Z + C -0.187223 -1.369574 0.020394 + C -0.752526 1.367350 0.139003 + C -1.324714 0.520284 -0.041276 + C -1.090849 -0.850581 -0.053809 + C 1.719325 -0.186139 0.209190 + C 1.416039 0.716917 -0.126281 + H -2.474923 0.735103 -0.447411 + H -2.097691 -1.497452 -0.361847 + H 0.056540 -2.313773 -0.705959 + H -0.944823 2.494576 -0.266635 + H 0.251033 -1.909295 1.009517 + H -0.413731 1.694092 1.268636 + H 2.314962 -1.171000 -0.180952 + H 1.001086 0.619806 -1.290738 + H 2.396051 -0.131478 1.238793 + H 2.157068 1.678611 -0.187929 + + Optimizing... + + r[6] (optimized): energy = +3.191331 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.451503 -1.423718 0.105150 + C -1.158480 1.372559 0.308961 + C -1.506642 0.514333 -0.165322 + C -1.292490 -0.868135 -0.152955 + C 2.260110 -0.176092 0.105484 + C 1.882422 0.717885 -0.135006 + H -2.452791 0.785118 -0.926456 + H -2.195388 -1.543810 -0.662884 + H -0.207021 -2.544851 -0.294526 + H -1.267241 2.542194 0.020595 + H 0.188800 -1.388245 1.143326 + H -0.734886 1.434694 1.447027 + H 2.304342 -1.339661 -0.220573 + H 1.026849 0.670381 -1.029175 + H 3.210118 -0.150979 0.878492 + H 2.426858 1.800288 -0.199665 + + p[6] (optimized): energy = +3.086079 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.183892 -1.361567 0.014380 + C -0.745683 1.368724 0.136877 + C -1.326706 0.514287 -0.041737 + C -1.094884 -0.844267 -0.054559 + C 1.714519 -0.189026 0.210610 + C 1.411164 0.715417 -0.119590 + H -2.476167 0.735658 -0.452139 + H -2.096466 -1.496687 -0.364722 + H 0.054537 -2.318586 -0.704810 + H -0.948108 2.496496 -0.263719 + H 0.256270 -1.913463 1.014830 + H -0.415674 1.690922 1.269645 + H 2.312715 -1.171136 -0.179954 + H 0.995849 0.616949 -1.294347 + H 2.397175 -0.129396 1.232362 + H 2.160054 1.679456 -0.189017 + + ---------------------------------------------------------------------- + Iteration 6 energy summary (frontier distance = 1.7850 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +3.1352 + 2 r +3.906874 +0.8527 + 3 r +3.313386 +0.2592 + 4 r +3.215464 +0.1613 + 5 r +3.207798 +0.1536 + 6 r +3.200827 +0.1466 + 7 r +3.191331 +0.1371 + 8 p +3.086079 +0.0319 + 9 p +3.054565 +0.0004 + 10 p +3.054202 +0.0000 + 11 p +3.129160 +0.0750 + 12 p +3.590021 +0.5358 + 13 p +4.026681 +0.9725 + 14 pP +5.754913 +2.7007 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 7 + ====================================================================== + + Frontier distance : 1.7850 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.451503 -1.423718 0.105150 + C -1.158480 1.372559 0.308961 + C -1.506642 0.514333 -0.165322 + C -1.292490 -0.868135 -0.152955 + C 2.260110 -0.176092 0.105484 + C 1.882422 0.717885 -0.135006 + H -2.452791 0.785118 -0.926456 + H -2.195388 -1.543810 -0.662884 + H -0.207021 -2.544851 -0.294526 + H -1.267241 2.542194 0.020595 + H 0.188800 -1.388245 1.143326 + H -0.734886 1.434694 1.447027 + H 2.304342 -1.339661 -0.220573 + H 1.026849 0.670381 -1.029175 + H 3.210118 -0.150979 0.878492 + H 2.426858 1.800288 -0.199665 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3147 Å from frontier node): + + Sym X Y Z + C -0.403352 -1.414939 0.084813 + C -1.079210 1.375143 0.283091 + C -1.476012 0.514510 -0.147230 + C -1.256700 -0.863369 -0.138973 + C 2.164300 -0.171637 0.130738 + C 1.798799 0.719196 -0.132328 + H -2.468049 0.773458 -0.850776 + H -2.181669 -1.533310 -0.614677 + H -0.160371 -2.513443 -0.374876 + H -1.197367 2.540321 -0.021078 + H 0.194196 -1.479796 1.139598 + H -0.674974 1.469227 1.425739 + H 2.305866 -1.318942 -0.216555 + H 1.019018 0.657098 -1.083879 + H 3.075198 -0.134963 0.952735 + H 2.373382 1.783408 -0.213870 + + Current Product Frontier Node: + + Sym X Y Z + C -0.183892 -1.361567 0.014380 + C -0.745683 1.368724 0.136877 + C -1.326706 0.514287 -0.041737 + C -1.094884 -0.844267 -0.054559 + C 1.714519 -0.189026 0.210610 + C 1.411164 0.715417 -0.119590 + H -2.476167 0.735658 -0.452139 + H -2.096466 -1.496687 -0.364722 + H 0.054537 -2.318586 -0.704810 + H -0.948108 2.496496 -0.263719 + H 0.256270 -1.913463 1.014830 + H -0.415674 1.690922 1.269645 + H 2.312715 -1.171136 -0.179954 + H 0.995849 0.616949 -1.294347 + H 2.397175 -0.129396 1.232362 + H 2.160054 1.679456 -0.189017 + + Interpolating... + + Product-side interpolated structure (actual step: 0.3065 Å from frontier node): + + Sym X Y Z + C -0.226998 -1.374485 0.026645 + C -0.809157 1.373997 0.169770 + C -1.357857 0.515006 -0.064766 + C -1.126304 -0.847151 -0.072907 + C 1.808990 -0.179711 0.199944 + C 1.490658 0.717370 -0.121814 + H -2.483016 0.740361 -0.537416 + H -2.115529 -1.502025 -0.418181 + H 0.011044 -2.364240 -0.642793 + H -0.989544 2.510930 -0.210784 + H 0.239857 -1.827000 1.053701 + H -0.465461 1.641847 1.309417 + H 2.313074 -1.209254 -0.193379 + H 0.999160 0.622050 -1.256602 + H 2.544264 -0.120385 1.185285 + H 2.199873 1.704654 -0.203646 + + Optimizing... + + r[7] (optimized): energy = +3.179292 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.401251 -1.410536 0.080975 + C -1.077597 1.373170 0.279852 + C -1.472852 0.507896 -0.146786 + C -1.259568 -0.857036 -0.137870 + C 2.160952 -0.174252 0.132193 + C 1.798710 0.723107 -0.126212 + H -2.465177 0.773911 -0.849704 + H -2.179604 -1.533805 -0.615422 + H -0.162930 -2.511953 -0.372632 + H -1.199121 2.539158 -0.020233 + H 0.198252 -1.477879 1.142335 + H -0.675991 1.467716 1.424867 + H 2.305572 -1.324482 -0.217894 + H 1.014140 0.654305 -1.087510 + H 3.075957 -0.133342 0.949731 + H 2.378022 1.787436 -0.214530 + + p[7] (optimized): energy = +3.109763 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.221310 -1.364565 0.021298 + C -0.800082 1.367554 0.162460 + C -1.355433 0.509446 -0.064013 + C -1.126877 -0.842339 -0.072077 + C 1.799569 -0.183807 0.200554 + C 1.484389 0.721707 -0.113224 + H -2.478209 0.740169 -0.540345 + H -2.113328 -1.501381 -0.421493 + H 0.006203 -2.364080 -0.636063 + H -0.993201 2.507828 -0.205768 + H 0.244939 -1.825433 1.058530 + H -0.468201 1.637926 1.309495 + H 2.312367 -1.213539 -0.193425 + H 0.992097 0.618054 -1.261129 + H 2.546839 -0.117753 1.176298 + H 2.203293 1.702448 -0.204637 + + ---------------------------------------------------------------------- + Iteration 7 energy summary (frontier distance = 1.1720 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +3.1352 + 2 r +3.906874 +0.8527 + 3 r +3.313386 +0.2592 + 4 r +3.215464 +0.1613 + 5 r +3.207798 +0.1536 + 6 r +3.200827 +0.1466 + 7 r +3.191331 +0.1371 + 8 r +3.179292 +0.1251 + 9 p +3.109763 +0.0556 + 10 p +3.086079 +0.0319 + 11 p +3.054565 +0.0004 + 12 p +3.054202 +0.0000 + 13 p +3.129160 +0.0750 + 14 p +3.590021 +0.5358 + 15 p +4.026681 +0.9725 + 16 pP +5.754913 +2.7007 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 8 + ====================================================================== + + Frontier distance : 1.1720 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.401251 -1.410536 0.080975 + C -1.077597 1.373170 0.279852 + C -1.472852 0.507896 -0.146786 + C -1.259568 -0.857036 -0.137870 + C 2.160952 -0.174252 0.132193 + C 1.798710 0.723107 -0.126212 + H -2.465177 0.773911 -0.849704 + H -2.179604 -1.533805 -0.615422 + H -0.162930 -2.511953 -0.372632 + H -1.199121 2.539158 -0.020233 + H 0.198252 -1.477879 1.142335 + H -0.675991 1.467716 1.424867 + H 2.305572 -1.324482 -0.217894 + H 1.014140 0.654305 -1.087510 + H 3.075957 -0.133342 0.949731 + H 2.378022 1.787436 -0.214530 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3254 Å from frontier node): + + Sym X Y Z + C -0.349992 -1.399006 0.061647 + C -0.997451 1.374709 0.249500 + C -1.441243 0.508859 -0.125797 + C -1.221554 -0.852174 -0.121254 + C 2.061078 -0.173408 0.155360 + C 1.710495 0.723958 -0.122149 + H -2.476207 0.762030 -0.767514 + H -2.162766 -1.523163 -0.563741 + H -0.115476 -2.475213 -0.451293 + H -1.135572 2.534747 -0.068150 + H 0.207865 -1.575133 1.130014 + H -0.616411 1.510520 1.398637 + H 2.307913 -1.299772 -0.213778 + H 1.006089 0.642952 -1.140177 + H 2.933981 -0.122532 1.019767 + H 2.326764 1.766041 -0.219912 + + Current Product Frontier Node: + + Sym X Y Z + C -0.221310 -1.364565 0.021298 + C -0.800082 1.367554 0.162460 + C -1.355433 0.509446 -0.064013 + C -1.126877 -0.842339 -0.072077 + C 1.799569 -0.183807 0.200554 + C 1.484389 0.721707 -0.113224 + H -2.478209 0.740169 -0.540345 + H -2.113328 -1.501381 -0.421493 + H 0.006203 -2.364080 -0.636063 + H -0.993201 2.507828 -0.205768 + H 0.244939 -1.825433 1.058530 + H -0.468201 1.637926 1.309495 + H 2.312367 -1.213539 -0.193425 + H 0.992097 0.618054 -1.261129 + H 2.546839 -0.117753 1.176298 + H 2.203293 1.702448 -0.204637 + + Interpolating... + + Product-side interpolated structure (actual step: 0.3213 Å from frontier node): + + Sym X Y Z + C -0.268845 -1.378137 0.035051 + C -0.872835 1.372697 0.196622 + C -1.388450 0.509872 -0.088132 + C -1.161759 -0.845230 -0.091320 + C 1.899041 -0.177270 0.186327 + C 1.569218 0.723612 -0.116052 + H -2.482030 0.746903 -0.627556 + H -2.132699 -1.508300 -0.476365 + H -0.039425 -2.408064 -0.569718 + H -1.043347 2.520986 -0.152282 + H 0.229141 -1.732104 1.091674 + H -0.523013 1.588295 1.346850 + H 2.311329 -1.249730 -0.203725 + H 0.996268 0.626936 -1.217944 + H 2.696334 -0.115198 1.122047 + H 2.248586 1.728147 -0.214318 + + Optimizing... + + r[8] (optimized): energy = +3.147664 eV nfev = 5 (nit = 2, nls = 3) + + Sym X Y Z + C -0.319379 -1.350900 0.032165 + C -0.970022 1.357642 0.224916 + C -1.421545 0.474187 -0.121981 + C -1.226359 -0.833902 -0.107553 + C 2.021101 -0.188355 0.140749 + C 1.693489 0.733789 -0.075486 + H -2.449186 0.765063 -0.765404 + H -2.140821 -1.522245 -0.571834 + H -0.138995 -2.469190 -0.426889 + H -1.153642 2.520585 -0.054230 + H 0.216015 -1.550365 1.118110 + H -0.631688 1.493538 1.383823 + H 2.297551 -1.305321 -0.207019 + H 0.989139 0.618087 -1.115106 + H 2.927247 -0.108482 0.969767 + H 2.344609 1.752898 -0.222676 + + p[8] (optimized): energy = +3.111714 eV nfev = 5 (nit = 2, nls = 3) + + Sym X Y Z + C -0.235285 -1.330448 0.016814 + C -0.834921 1.351963 0.172647 + C -1.375421 0.489885 -0.082995 + C -1.157992 -0.841966 -0.082291 + C 1.861276 -0.190477 0.170924 + C 1.545407 0.727193 -0.067329 + H -2.459234 0.747466 -0.636191 + H -2.114587 -1.503358 -0.487674 + H -0.060991 -2.409611 -0.543274 + H -1.061025 2.504232 -0.131752 + H 0.232406 -1.704737 1.080262 + H -0.540032 1.568811 1.332425 + H 2.296923 -1.243092 -0.193339 + H 0.987635 0.607086 -1.181249 + H 2.693784 -0.103101 1.073185 + H 2.256563 1.702577 -0.216694 + + ---------------------------------------------------------------------- + Iteration 8 energy summary (frontier distance = 0.5255 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +3.1352 + 2 r +3.906874 +0.8527 + 3 r +3.313386 +0.2592 + 4 r +3.215464 +0.1613 + 5 r +3.207798 +0.1536 + 6 r +3.200827 +0.1466 + 7 r +3.191331 +0.1371 + 8 r +3.179292 +0.1251 + 9 r +3.147664 +0.0935 + 10 p +3.111714 +0.0575 + 11 p +3.109763 +0.0556 + 12 p +3.086079 +0.0319 + 13 p +3.054565 +0.0004 + 14 p +3.054202 +0.0000 + 15 p +3.129160 +0.0750 + 16 p +3.590021 +0.5358 + 17 p +4.026681 +0.9725 + 18 pP +5.754913 +2.7007 + ---------------------------------------------------------------------- + + + ====================================================================== + ITERATION 9 + ====================================================================== + + Frontier distance : 0.5255 Å + + Current Reactant Frontier Node: + + Sym X Y Z + C -0.319379 -1.350900 0.032165 + C -0.970022 1.357642 0.224916 + C -1.421545 0.474187 -0.121981 + C -1.226359 -0.833902 -0.107553 + C 2.021101 -0.188355 0.140749 + C 1.693489 0.733789 -0.075486 + H -2.449186 0.765063 -0.765404 + H -2.140821 -1.522245 -0.571834 + H -0.138995 -2.469190 -0.426889 + H -1.153642 2.520585 -0.054230 + H 0.216015 -1.550365 1.118110 + H -0.631688 1.493538 1.383823 + H 2.297551 -1.305321 -0.207019 + H 0.989139 0.618087 -1.115106 + H 2.927247 -0.108482 0.969767 + H 2.344609 1.752898 -0.222676 + + Interpolating... + + Reactant-side interpolated structure (actual step: 0.3203 Å from frontier node): + + Sym X Y Z + C -0.267605 -1.338218 0.021770 + C -0.886755 1.355865 0.193284 + C -1.393610 0.484423 -0.098963 + C -1.184236 -0.838133 -0.092165 + C 1.924360 -0.188828 0.158313 + C 1.603211 0.730184 -0.072274 + H -2.457291 0.753981 -0.687090 + H -2.125494 -1.509816 -0.519873 + H -0.091842 -2.433794 -0.499316 + H -1.096276 2.512532 -0.101412 + H 0.226181 -1.644903 1.097453 + H -0.573871 1.539873 1.353266 + H 2.297259 -1.269030 -0.201982 + H 0.986757 0.612621 -1.158740 + H 2.786621 -0.103265 1.032034 + H 2.290105 1.723539 -0.222953 + + Optimizing... + + r[9] (optimized): energy = +3.120767 eV nfev = 4 (nit = 2, nls = 2) + + Sym X Y Z + C -0.261822 -1.339357 0.016331 + C -0.882447 1.354584 0.188747 + C -1.393847 0.487127 -0.098842 + C -1.181928 -0.843133 -0.088823 + C 1.918913 -0.185654 0.158405 + C 1.596834 0.737158 -0.066017 + H -2.455110 0.754627 -0.688452 + H -2.127624 -1.512572 -0.523490 + H -0.097140 -2.430465 -0.494359 + H -1.098826 2.510028 -0.098808 + H 0.226586 -1.641382 1.095748 + H -0.573551 1.539279 1.357194 + H 2.302312 -1.275272 -0.207012 + H 0.984791 0.609385 -1.154948 + H 2.791131 -0.101071 1.033131 + H 2.292155 1.721218 -0.223413 + + ---------------------------------------------------------------------- + Iteration 9 energy summary (frontier distance = 0.2083 Å) + ---------------------------------------------------------------------- + Node Side Energy (eV) Rel. Energy (eV) + ---------------------------------------------------------------------- + 1 rR +6.189448 +3.1352 + 2 r +3.906874 +0.8527 + 3 r +3.313386 +0.2592 + 4 r +3.215464 +0.1613 + 5 r +3.207798 +0.1536 + 6 r +3.200827 +0.1466 + 7 r +3.191331 +0.1371 + 8 r +3.179292 +0.1251 + 9 r +3.147664 +0.0935 + 10 r +3.120767 +0.0666 + 11 p +3.111714 +0.0575 + 12 p +3.109763 +0.0556 + 13 p +3.086079 +0.0319 + 14 p +3.054565 +0.0004 + 15 p +3.054202 +0.0000 + 16 p +3.129160 +0.0750 + 17 p +3.590021 +0.5358 + 18 p +4.026681 +0.9725 + 19 pP +5.754913 +2.7007 + ---------------------------------------------------------------------- + + + ====================================================================== + CALCULATION COMPLETE + ====================================================================== + + Total iterations : 9 + Total gradient calls : 65 + + TS Guess: node r[0] (highest-energy node) + Absolute energy : +6.189448 eV + Relative energy : +3.1352 eV (above string minimum) + + ====================================================================== + FULL OPTIMIZED STRING + ====================================================================== + + The complete optimized string is shown below. + Each node is listed with its energy and atomic coordinates (Angstroms). + + Node 1 — Reactant *** TS Guess *** + Energy (abs) : +6.189448 eV + Energy (rel) : +3.1352 eV + + Sym X Y Z + C -0.616734 -1.522943 0.405340 + C -1.503453 1.396619 0.551290 + C -1.760885 0.527729 -0.427234 + C -1.552531 -0.929363 -0.337191 + C 2.841159 -0.318284 0.009372 + C 2.186082 0.798418 -0.286425 + H -2.166553 0.897657 -1.368945 + H -2.214962 -1.545682 -0.944647 + H -0.530938 -2.605415 0.443404 + H -1.656476 2.464239 0.420436 + H 0.096111 -0.947440 0.992433 + H -1.141043 1.065431 1.522136 + H 2.371499 -1.295017 -0.084528 + H 1.154099 0.784012 -0.630692 + H 3.871394 -0.306654 0.357751 + H 2.655052 1.775804 -0.198255 + + Node 2 + Energy (abs) : +3.906874 eV + Energy (rel) : +0.8527 eV + + Sym X Y Z + C -0.617001 -1.489050 0.309134 + C -1.471582 1.366975 0.482369 + C -1.703698 0.481176 -0.349038 + C -1.487111 -0.884086 -0.275441 + C 2.721394 -0.259234 -0.000617 + C 2.184213 0.754864 -0.234843 + H -2.288675 0.926871 -1.336332 + H -2.265158 -1.588112 -0.929472 + H -0.429537 -2.671340 0.261703 + H -1.624418 2.525322 0.301297 + H 0.146431 -0.962421 1.069498 + H -1.028096 1.085037 1.564518 + H 2.317338 -1.335010 -0.142980 + H 1.090573 0.744602 -0.743266 + H 3.825416 -0.239401 0.510662 + H 2.662276 1.812091 -0.152243 + + Node 3 + Energy (abs) : +3.313386 eV + Energy (rel) : +0.2592 eV + + Sym X Y Z + C -0.609061 -1.451389 0.247336 + C -1.451675 1.344826 0.419368 + C -1.643080 0.523347 -0.280023 + C -1.417847 -0.898136 -0.211909 + C 2.604041 -0.207637 -0.016739 + C 2.158298 0.711951 -0.197175 + H -2.320775 0.868698 -1.248470 + H -2.230588 -1.579526 -0.850130 + H -0.374665 -2.630160 0.106420 + H -1.547470 2.554391 0.203972 + H 0.170727 -1.009355 1.111886 + H -0.965539 1.199051 1.528701 + H 2.284363 -1.375192 -0.198025 + H 1.063668 0.729459 -0.815524 + H 3.686697 -0.216151 0.550918 + H 2.653278 1.838660 -0.128863 + + Node 4 + Energy (abs) : +3.215464 eV + Energy (rel) : +0.1613 eV + + Sym X Y Z + C -0.582477 -1.434915 0.189883 + C -1.391956 1.345880 0.374883 + C -1.597964 0.536995 -0.227776 + C -1.380906 -0.895795 -0.192785 + C 2.506135 -0.187034 0.003187 + C 2.095421 0.700855 -0.171296 + H -2.374843 0.839755 -1.156124 + H -2.212924 -1.579374 -0.803625 + H -0.335960 -2.607391 -0.020196 + H -1.458604 2.539621 0.163805 + H 0.155397 -1.125259 1.113300 + H -0.917756 1.287239 1.502606 + H 2.298196 -1.359964 -0.199115 + H 1.073673 0.708372 -0.850299 + H 3.555574 -0.197716 0.628010 + H 2.572881 1.814859 -0.149605 + + Node 5 + Energy (abs) : +3.207798 eV + Energy (rel) : +0.1536 eV + + Sym X Y Z + C -0.540498 -1.433435 0.161628 + C -1.318817 1.358886 0.360021 + C -1.571805 0.529084 -0.206561 + C -1.353010 -0.887775 -0.179794 + C 2.435740 -0.185056 0.037396 + C 2.034360 0.708133 -0.155695 + H -2.407567 0.815212 -1.080713 + H -2.208320 -1.567281 -0.759649 + H -0.296910 -2.590638 -0.114092 + H -1.402714 2.541328 0.112203 + H 0.167678 -1.206395 1.129505 + H -0.859721 1.347477 1.485315 + H 2.300386 -1.360268 -0.211563 + H 1.055784 0.700768 -0.907261 + H 3.456371 -0.188113 0.711153 + H 2.529515 1.814688 -0.162215 + + Node 6 + Energy (abs) : +3.200827 eV + Energy (rel) : +0.1466 eV + + Sym X Y Z + C -0.498511 -1.434654 0.131695 + C -1.244357 1.369798 0.335054 + C -1.540010 0.519870 -0.180735 + C -1.324412 -0.878935 -0.165265 + C 2.358018 -0.181429 0.071501 + C 1.964918 0.712830 -0.142184 + H -2.433773 0.794870 -1.002086 + H -2.205584 -1.556278 -0.709967 + H -0.256190 -2.573853 -0.208662 + H -1.346983 2.543167 0.056914 + H 0.181686 -1.299142 1.136021 + H -0.798639 1.409306 1.465300 + H 2.301909 -1.352943 -0.224704 + H 1.041363 0.689412 -0.963771 + H 3.344901 -0.174310 0.795280 + H 2.481290 1.809738 -0.171693 + + Node 7 + Energy (abs) : +3.191331 eV + Energy (rel) : +0.1371 eV + + Sym X Y Z + C -0.451503 -1.423718 0.105150 + C -1.158480 1.372559 0.308961 + C -1.506642 0.514333 -0.165322 + C -1.292490 -0.868135 -0.152955 + C 2.260110 -0.176092 0.105484 + C 1.882422 0.717885 -0.135006 + H -2.452791 0.785118 -0.926456 + H -2.195388 -1.543810 -0.662884 + H -0.207021 -2.544851 -0.294526 + H -1.267241 2.542194 0.020595 + H 0.188800 -1.388245 1.143326 + H -0.734886 1.434694 1.447027 + H 2.304342 -1.339661 -0.220573 + H 1.026849 0.670381 -1.029175 + H 3.210118 -0.150979 0.878492 + H 2.426858 1.800288 -0.199665 + + Node 8 + Energy (abs) : +3.179292 eV + Energy (rel) : +0.1251 eV + + Sym X Y Z + C -0.401251 -1.410536 0.080975 + C -1.077597 1.373170 0.279852 + C -1.472852 0.507896 -0.146786 + C -1.259568 -0.857036 -0.137870 + C 2.160952 -0.174252 0.132193 + C 1.798710 0.723107 -0.126212 + H -2.465177 0.773911 -0.849704 + H -2.179604 -1.533805 -0.615422 + H -0.162930 -2.511953 -0.372632 + H -1.199121 2.539158 -0.020233 + H 0.198252 -1.477879 1.142335 + H -0.675991 1.467716 1.424867 + H 2.305572 -1.324482 -0.217894 + H 1.014140 0.654305 -1.087510 + H 3.075957 -0.133342 0.949731 + H 2.378022 1.787436 -0.214530 + + Node 9 + Energy (abs) : +3.147664 eV + Energy (rel) : +0.0935 eV + + Sym X Y Z + C -0.319379 -1.350900 0.032165 + C -0.970022 1.357642 0.224916 + C -1.421545 0.474187 -0.121981 + C -1.226359 -0.833902 -0.107553 + C 2.021101 -0.188355 0.140749 + C 1.693489 0.733789 -0.075486 + H -2.449186 0.765063 -0.765404 + H -2.140821 -1.522245 -0.571834 + H -0.138995 -2.469190 -0.426889 + H -1.153642 2.520585 -0.054230 + H 0.216015 -1.550365 1.118110 + H -0.631688 1.493538 1.383823 + H 2.297551 -1.305321 -0.207019 + H 0.989139 0.618087 -1.115106 + H 2.927247 -0.108482 0.969767 + H 2.344609 1.752898 -0.222676 + + Node 10 + Energy (abs) : +3.120767 eV + Energy (rel) : +0.0666 eV + + Sym X Y Z + C -0.261822 -1.339357 0.016331 + C -0.882447 1.354584 0.188747 + C -1.393847 0.487127 -0.098842 + C -1.181928 -0.843133 -0.088823 + C 1.918913 -0.185654 0.158405 + C 1.596834 0.737158 -0.066017 + H -2.455110 0.754627 -0.688452 + H -2.127624 -1.512572 -0.523490 + H -0.097140 -2.430465 -0.494359 + H -1.098826 2.510028 -0.098808 + H 0.226586 -1.641382 1.095748 + H -0.573551 1.539279 1.357194 + H 2.302312 -1.275272 -0.207012 + H 0.984791 0.609385 -1.154948 + H 2.791131 -0.101071 1.033131 + H 2.292155 1.721218 -0.223413 + + Node 11 + Energy (abs) : +3.111714 eV + Energy (rel) : +0.0575 eV + + Sym X Y Z + C -0.235285 -1.330448 0.016814 + C -0.834921 1.351963 0.172647 + C -1.375421 0.489885 -0.082995 + C -1.157992 -0.841966 -0.082291 + C 1.861276 -0.190477 0.170924 + C 1.545407 0.727193 -0.067329 + H -2.459234 0.747466 -0.636191 + H -2.114587 -1.503358 -0.487674 + H -0.060991 -2.409611 -0.543274 + H -1.061025 2.504232 -0.131752 + H 0.232406 -1.704737 1.080262 + H -0.540032 1.568811 1.332425 + H 2.296923 -1.243092 -0.193339 + H 0.987635 0.607086 -1.181249 + H 2.693784 -0.103101 1.073185 + H 2.256563 1.702577 -0.216694 + + Node 12 + Energy (abs) : +3.109763 eV + Energy (rel) : +0.0556 eV + + Sym X Y Z + C -0.221310 -1.364565 0.021298 + C -0.800082 1.367554 0.162460 + C -1.355433 0.509446 -0.064013 + C -1.126877 -0.842339 -0.072077 + C 1.799569 -0.183807 0.200554 + C 1.484389 0.721707 -0.113224 + H -2.478209 0.740169 -0.540345 + H -2.113328 -1.501381 -0.421493 + H 0.006203 -2.364080 -0.636063 + H -0.993201 2.507828 -0.205768 + H 0.244939 -1.825433 1.058530 + H -0.468201 1.637926 1.309495 + H 2.312367 -1.213539 -0.193425 + H 0.992097 0.618054 -1.261129 + H 2.546839 -0.117753 1.176298 + H 2.203293 1.702448 -0.204637 + + Node 13 + Energy (abs) : +3.086079 eV + Energy (rel) : +0.0319 eV + + Sym X Y Z + C -0.183892 -1.361567 0.014380 + C -0.745683 1.368724 0.136877 + C -1.326706 0.514287 -0.041737 + C -1.094884 -0.844267 -0.054559 + C 1.714519 -0.189026 0.210610 + C 1.411164 0.715417 -0.119590 + H -2.476167 0.735658 -0.452139 + H -2.096466 -1.496687 -0.364722 + H 0.054537 -2.318586 -0.704810 + H -0.948108 2.496496 -0.263719 + H 0.256270 -1.913463 1.014830 + H -0.415674 1.690922 1.269645 + H 2.312715 -1.171136 -0.179954 + H 0.995849 0.616949 -1.294347 + H 2.397175 -0.129396 1.232362 + H 2.160054 1.679456 -0.189017 + + Node 14 + Energy (abs) : +3.054565 eV + Energy (rel) : +0.0004 eV + + Sym X Y Z + C -0.144651 -1.355847 0.007472 + C -0.691518 1.359006 0.112155 + C -1.291277 0.517628 -0.010028 + C -1.054541 -0.849169 -0.031282 + C 1.619548 -0.198413 0.212271 + C 1.333439 0.716308 -0.125296 + H -2.463848 0.728653 -0.345546 + H -2.072928 -1.495092 -0.300024 + H 0.098355 -2.261625 -0.771202 + H -0.910173 2.476652 -0.310266 + H 0.271666 -1.996379 0.958702 + H -0.361751 1.741709 1.231234 + H 2.310954 -1.126685 -0.172021 + H 0.993938 0.621682 -1.326748 + H 2.241574 -0.148610 1.275239 + H 2.115844 1.652789 -0.168719 + + Node 15 + Energy (abs) : +3.054202 eV + Energy (rel) : +0.0000 eV + + Sym X Y Z + C -0.091651 -1.360877 0.011540 + C -0.602943 1.363292 0.073330 + C -1.280459 0.485199 0.007079 + C -1.040748 -0.837608 -0.017766 + C 1.534872 -0.199792 0.214001 + C 1.256044 0.709708 -0.147267 + H -2.471468 0.749770 -0.280923 + H -2.055226 -1.507926 -0.268815 + H 0.168836 -2.209503 -0.841857 + H -0.869677 2.480723 -0.370119 + H 0.294713 -2.095506 0.929501 + H -0.301739 1.776939 1.205427 + H 2.310876 -1.076438 -0.131599 + H 0.996752 0.622136 -1.372057 + H 2.056636 -0.165717 1.325692 + H 2.062444 1.628791 -0.158512 + + Node 16 + Energy (abs) : +3.129160 eV + Energy (rel) : +0.0750 eV + + Sym X Y Z + C -0.033398 -1.364392 0.021682 + C -0.513153 1.387675 0.045088 + C -1.288177 0.444371 0.009731 + C -1.053894 -0.815204 0.008342 + C 1.441383 -0.216205 0.220377 + C 1.163624 0.724676 -0.166619 + H -2.453216 0.758151 -0.196683 + H -2.050997 -1.522568 -0.228233 + H 0.212065 -2.136152 -0.863394 + H -0.802862 2.446396 -0.424787 + H 0.285212 -2.156516 0.883513 + H -0.276279 1.816133 1.156672 + H 2.304608 -1.022108 -0.081184 + H 1.006475 0.623925 -1.395201 + H 1.881451 -0.174273 1.376130 + H 2.029426 1.616573 -0.153626 + + Node 17 + Energy (abs) : +3.590021 eV + Energy (rel) : +0.5358 eV + + Sym X Y Z + C 0.040110 -1.420276 -0.015963 + C -0.420298 1.400314 0.047022 + C -1.327539 0.362855 0.045710 + C -1.101275 -0.780199 -0.008886 + C 1.394146 -0.301982 0.267611 + C 1.100681 0.757974 -0.230109 + H -2.479206 0.787001 -0.113596 + H -2.054809 -1.546531 -0.178691 + H 0.302208 -2.145832 -0.960091 + H -0.758726 2.412994 -0.498266 + H 0.322171 -2.271677 0.853468 + H -0.244073 1.856667 1.154794 + H 2.334215 -1.036982 -0.089413 + H 0.960682 0.590904 -1.469059 + H 1.758452 -0.190896 1.442976 + H 1.974067 1.600474 -0.150188 + + Node 18 + Energy (abs) : +4.026681 eV + Energy (rel) : +0.9725 eV + + Sym X Y Z + C 0.133903 -1.456059 -0.008842 + C -0.298823 1.429505 0.052025 + C -1.346214 0.389411 0.006035 + C -1.126722 -0.828135 0.049545 + C 1.358061 -0.381622 0.320448 + C 1.094060 0.803176 -0.293823 + H -2.468800 0.853343 -0.009174 + H -2.076682 -1.594000 -0.090379 + H 0.410777 -2.026604 -1.026326 + H -0.638599 2.364291 -0.610942 + H 0.298942 -2.324656 0.786517 + H -0.162246 1.931472 1.144721 + H 2.375244 -0.956934 0.017303 + H 1.020312 0.625381 -1.466576 + H 1.532988 -0.214459 1.505297 + H 1.987039 1.617572 -0.117488 + + Node 19 — Product + Energy (abs) : +5.754913 eV + Energy (rel) : +2.7007 eV + + Sym X Y Z + C 0.258603 -1.481578 -0.054156 + C -0.287461 1.459471 0.101650 + C -1.373356 0.414720 0.051356 + C -1.129062 -0.892570 -0.035095 + C 1.314656 -0.461931 0.380076 + C 1.073582 0.885399 -0.299654 + H -2.403642 0.767193 0.086505 + H -1.963658 -1.590669 -0.090338 + H 0.483343 -1.852163 -1.065527 + H -0.553674 2.299545 -0.553031 + H 0.292484 -2.363533 0.598716 + H -0.232271 1.880556 1.116994 + H 2.319139 -0.839525 0.155500 + H 1.101811 0.748434 -1.389418 + H 1.260251 -0.328891 1.469300 + H 1.871074 1.594655 -0.048633 + + ====================================================================== + TRANSITION STATE GUESS + ====================================================================== + + Node 1 (r[0]) is identified as the TS guess + based on being the highest-energy node along the optimized string. + + Energy (absolute) : +6.189448 eV + Energy (relative) : +3.1352 eV (above string minimum) + + Sym X Y Z + C -0.616734 -1.522943 0.405340 + C -1.503453 1.396619 0.551290 + C -1.760885 0.527729 -0.427234 + C -1.552531 -0.929363 -0.337191 + C 2.841159 -0.318284 0.009372 + C 2.186082 0.798418 -0.286425 + H -2.166553 0.897657 -1.368945 + H -2.214962 -1.545682 -0.944647 + H -0.530938 -2.605415 0.443404 + H -1.656476 2.464239 0.420436 + H 0.096111 -0.947440 0.992433 + H -1.141043 1.065431 1.522136 + H 2.371499 -1.295017 -0.084528 + H 1.154099 0.784012 -0.630692 + H 3.871394 -0.306654 0.357751 + H 2.655052 1.775804 -0.198255 + + ====================================================================== + CITATION + ====================================================================== + + If you use ML-FSM in your research, please cite: + Marks, Jonah, and Joseph Gomes. "Incorporation of Internal Coordinates + Interpolation into the Freezing String Method." Journal of Chemical + Theory and Computation 21.23 (2025): 12110-12120. + + Additionally, please consider citing: + Marks, Jonah, Jonathon Vandezande, and Joseph Gomes. + "Reliable and Efficient Automated Transition-State Searches with + Machine-Learned Interatomic Potentials." + arXiv preprint arXiv:2604.00405 (2026). + + ====================================================================== diff --git a/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt b/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt new file mode 100644 index 0000000..1479e19 --- /dev/null +++ b/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt @@ -0,0 +1 @@ +65 diff --git a/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_01.xyz 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0.38007632 +C 1.07358216 0.88539917 -0.29965439 +H -2.40364231 0.76719342 0.08650463 +H -1.96365847 -1.59066908 -0.09033773 +H 0.48334265 -1.85216292 -1.06552679 +H -0.55367413 2.29954476 -0.55303113 +H 0.29248439 -2.36353266 0.59871631 +H -0.23227125 1.88055597 1.11699386 +H 2.31913905 -0.83952455 0.15549965 +H 1.10181138 0.74843376 -1.38941850 +H 1.26025132 -0.32889112 1.46930017 +H 1.87107385 1.59465488 -0.04863345 diff --git a/ts_opt.qcin.out b/ts_opt.qcin.out new file mode 100644 index 0000000..9888976 --- /dev/null +++ b/ts_opt.qcin.out @@ -0,0 +1,2700 @@ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.0 (devel), Q-Chem, Inc., Pleasanton, CA (2022) + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, + G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, + A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. 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Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed May 7 07:24:26 2025 + + Host: argon-itf-bx38-11.hpc +0 + + Scratch files written to /localscratch/Users/jonmarks/qchem10957// + Processing $rem in /Users/jonmarks/qchem/config/preferences: + Processing $rem in /Users/jonmarks/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +O 0.68341214 -1.08395082 -0.13594750 +O 1.08241655 0.07661274 0.36848626 +O 0.63023982 1.08216939 -0.37660979 +C -1.61962729 -0.72716655 0.12863988 +C -1.64683215 0.67617294 -0.04690542 +H -1.82131443 -1.13791409 1.10851596 +H -1.79126387 -1.37964071 -0.70811944 +H -1.83886962 1.09600461 -1.01435729 +H -1.86980559 1.30433822 0.80892754 +$end + +$rem +jobtype freq +method wB97x-v +basis def2-tzvp +scf_max_cycles 500 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.8510652595 -1.0899992844 0.2387226681 + 2 O -1.2718842755 -0.0063108093 -0.4008837412 + 3 O -0.8563682678 1.0900670058 0.2284637218 + 4 C 1.4458385338 -0.7042503500 -0.0382662072 + 5 C 1.4348735550 0.7101876182 -0.0254996733 + 6 H 1.6722871095 -1.2194167897 -0.9617774189 + 7 H 1.6216122643 -1.2512902901 0.8701382755 + 8 H 1.6019331150 1.2435274825 0.8892351705 + 9 H 1.6544374014 1.2415006908 -0.9454219339 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 172.26763702 hartrees + There are 20 alpha and 20 beta electrons + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + + Distance Matrix (Angstroms) + O ( 1) O ( 2) O ( 3) C ( 4) C ( 5) H ( 6) + O ( 2) 1.326863 + O ( 3) 2.180097 1.330705 + C ( 4) 2.345483 2.829245 2.931020 + C ( 5) 2.921644 2.825035 2.336364 1.414538 + H ( 6) 2.797366 3.233322 3.625533 1.081457 2.157859 + H ( 7) 2.557115 3.396733 3.469018 1.074871 2.164355 1.832894 + H ( 8) 3.447566 3.389001 2.550179 2.162975 1.071961 3.081768 + H ( 9) 3.621551 3.227524 2.775803 2.156940 1.084785 2.461037 + H ( 7) H ( 8) + H ( 8) 2.494968 + H ( 9) 3.084047 1.835409 + + A cutoff of 1.0D-12 yielded 2451 shell pairs + There are 16099 function pairs ( 21029 Cartesian) + Smallest overlap matrix eigenvalue = 3.40E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 40.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + using 8 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.3004740618 3.30e-02 + 2 -303.8380286971 7.30e-03 + 3 -303.6538656183 1.17e-02 + 4 -303.9933251948 5.44e-04 + 5 -303.9941702753 2.51e-04 + 6 -303.9943324457 1.63e-04 + 7 -303.9944205298 7.21e-05 + 8 -303.9944460010 3.13e-05 + 9 -303.9944636648 1.44e-05 + 10 -303.9944719729 5.20e-06 + 11 -303.9944733173 1.97e-06 + 12 -303.9944734411 5.75e-07 + 13 -303.9944734455 2.13e-07 + 14 -303.9944734461 1.18e-07 + 15 -303.9944734463 5.13e-08 + 16 -303.9944734463 1.01e-08 + 17 -303.9944734463 2.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 118.61s wall 15.00s + SCF energy in the final basis set = -303.9944734463 + Total energy in the final basis set = -303.9944734463 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4388 -19.3026 -19.3018 -10.3130 -10.3124 -1.4003 -1.1458 -0.9195 + -0.8851 -0.7371 -0.6522 -0.6489 -0.6470 -0.6032 -0.5436 -0.4927 + -0.4411 -0.4304 -0.4183 -0.3676 + -- Virtual -- + -0.0722 0.0668 0.1317 0.1564 0.1568 0.1724 0.2166 0.2306 + 0.2672 0.2856 0.2884 0.3282 0.3660 0.3695 0.4465 0.4813 + 0.4897 0.5031 0.5138 0.5166 0.5232 0.5611 0.5703 0.5830 + 0.6004 0.6145 0.6309 0.6712 0.7047 0.7071 0.7832 0.8081 + 0.8377 0.8935 0.9437 0.9690 1.0035 1.0097 1.0578 1.1196 + 1.1597 1.2396 1.2422 1.2930 1.3322 1.3938 1.4537 1.5119 + 1.5170 1.5563 1.6195 1.6500 1.6756 1.7140 1.7316 1.7870 + 1.8354 1.8828 1.8908 1.8920 1.9674 1.9703 2.0346 2.0509 + 2.0866 2.1237 2.1598 2.1779 2.1794 2.2623 2.3335 2.3375 + 2.3473 2.3756 2.5199 2.5222 2.5784 2.5896 2.6148 2.6352 + 2.6604 2.7138 2.7474 2.7569 2.7705 2.8423 2.8611 2.8716 + 2.8887 2.9499 2.9740 2.9813 3.0035 3.1182 3.1417 3.1835 + 3.2060 3.2447 3.2601 3.2854 3.3348 3.3732 3.4149 3.5423 + 3.5808 3.5903 3.7388 3.8368 4.0799 4.2118 4.2173 4.2297 + 4.2712 4.3136 4.4784 4.5754 4.6217 4.6442 4.6564 4.7387 + 4.7752 4.8211 4.8364 4.9374 4.9605 5.2271 5.2333 5.2523 + 5.2573 5.2792 5.4144 5.4432 5.6952 5.9544 6.1790 6.1923 + 6.3029 6.3383 6.3553 6.4294 6.4609 6.4764 6.4823 6.5159 + 6.5476 6.5653 7.0090 7.0246 7.0497 7.1768 7.3826 7.4974 + 8.3579 8.6655 22.1272 22.4912 43.2957 43.6340 43.9632 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.190981 + 2 O 0.214703 + 3 O -0.193037 + 4 C -0.214726 + 5 C -0.211972 + 6 H 0.150443 + 7 H 0.147504 + 8 H 0.147578 + 9 H 0.150489 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 2.1711 Y -0.0042 Z -0.5140 + Tot 2.2311 + Quadrupole Moments (Debye-Ang) + XX -27.5072 XY 0.0116 YY -29.9184 + XZ 0.1893 YZ 0.0208 ZZ -28.0104 + Octopole Moments (Debye-Ang^2) + XXX -15.3757 XXY -0.1291 XYY 2.6056 + YYY 0.0121 XXZ -0.2253 XYZ 0.0040 + YYZ 0.6508 XZZ -0.8770 YZZ -0.0026 + ZZZ -0.6194 + Hexadecapole Moments (Debye-Ang^3) + XXXX -307.9220 XXXY -0.1423 XXYY -73.1554 + XYYY 0.0481 YYYY -163.7424 XXXZ -0.2218 + XXYZ 0.0278 XYYZ 0.2066 YYYZ -0.0491 + XXZZ -53.3687 XYZZ 0.0123 YYZZ -31.1271 + XZZZ 0.8884 YZZZ 0.0414 ZZZZ -46.4941 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 30 0.0437577 + 2 0 30 0.0191112 + 3 0 30 0.0066401 + 4 0 30 0.0012162 + 5 0 30 0.0002315 + 6 14 16 0.0000388 + 7 27 3 0.0000059 + 8 30 0 0.0000005 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -67.7922241 0.0625813 1.0950186 + 2 0.0625813 -52.3049371 0.0204140 + 3 1.0950186 0.0204140 -30.9405151 + Calculating analytic Hessian of the SCF energy + + Direct stationary perturbation theory relativistic correction: + + rels = 0.108982158676 + relv = -0.464068264186 + rel2e = 0.000000000000 + E_rel = -0.355086105510 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: -353.15 227.64 258.59 + Force Cnst: 0.5986 0.0809 0.3811 + Red. Mass: 8.1464 2.6496 9.6737 + IR Active: YES YES YES + IR Intens: 101.674 0.191 8.749 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.295 0.018 0.004 0.028 0.045 0.155 -0.465 -0.156 0.070 + O -0.105 0.001 0.064 0.000 -0.049 0.001 0.000 -0.022 0.000 + O -0.297 -0.018 -0.001 -0.025 0.043 -0.156 0.465 -0.154 -0.067 + C 0.435 0.065 -0.045 0.006 -0.021 -0.189 0.153 0.188 -0.039 + C 0.433 -0.067 -0.041 -0.010 -0.024 0.190 -0.154 0.186 0.035 + H 0.458 0.023 -0.017 -0.048 0.258 -0.360 0.224 0.274 -0.071 + H -0.072 -0.035 -0.011 0.064 -0.302 -0.371 0.206 0.149 -0.073 + H -0.090 0.023 -0.002 -0.080 -0.312 0.371 -0.209 0.144 0.070 + H 0.440 -0.014 -0.011 0.054 0.249 0.365 -0.212 0.267 0.069 + TransDip -0.323 -0.001 -0.002 0.001 -0.014 0.001 -0.000 0.095 -0.000 + + Mode: 4 5 6 + Frequency: 342.38 366.47 553.57 + Force Cnst: 0.0816 0.2234 1.2924 + Red. Mass: 1.1816 2.8238 7.1584 + IR Active: YES YES YES + IR Intens: 2.007 0.193 22.159 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.047 -0.007 0.014 0.010 0.067 -0.015 -0.153 0.053 0.183 + O 0.048 -0.006 -0.046 0.014 0.049 -0.013 0.477 0.002 -0.186 + O -0.041 -0.007 0.007 -0.032 0.067 0.022 -0.154 -0.055 0.182 + C -0.003 0.016 0.022 0.251 -0.110 0.016 -0.087 0.016 -0.110 + C 0.049 0.010 0.028 -0.241 -0.114 -0.004 -0.081 -0.017 -0.111 + H -0.530 -0.030 -0.071 0.334 -0.076 0.015 0.172 0.007 -0.048 + H 0.459 0.035 -0.047 0.543 -0.033 0.014 -0.504 -0.015 -0.057 + H 0.559 -0.024 -0.036 -0.264 -0.056 -0.037 -0.507 0.011 -0.059 + H -0.408 0.040 -0.056 -0.588 -0.063 -0.050 0.164 -0.004 -0.052 + TransDip -0.003 0.000 -0.045 0.001 -0.012 -0.008 -0.145 0.000 -0.042 + + Mode: 7 8 9 + Frequency: 744.01 783.33 898.55 + Force Cnst: 5.0449 0.3774 0.7437 + Red. Mass: 15.4686 1.0439 1.5634 + IR Active: YES YES YES + IR Intens: 2.899 1.962 261.638 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.101 -0.593 -0.153 -0.000 0.001 -0.003 -0.012 -0.050 0.056 + O 0.287 -0.002 0.322 0.006 0.000 0.003 -0.054 -0.029 -0.107 + O -0.102 0.596 -0.156 -0.000 -0.001 -0.003 -0.004 0.078 0.068 + C -0.042 0.006 -0.010 -0.001 0.001 0.040 -0.034 -0.052 -0.014 + C -0.041 -0.006 -0.009 0.001 -0.003 0.040 -0.032 0.051 -0.005 + H -0.065 -0.016 -0.001 -0.017 0.436 -0.211 0.581 0.135 0.016 + H -0.105 0.020 0.009 -0.024 -0.457 -0.234 0.352 0.045 -0.022 + H -0.115 -0.020 0.010 -0.033 0.468 -0.231 0.518 -0.050 -0.034 + H -0.065 0.015 -0.001 -0.016 -0.423 -0.213 0.441 -0.113 -0.000 + TransDip -0.014 -0.002 0.053 -0.043 0.002 -0.014 0.517 -0.027 -0.005 + + Mode: 10 11 12 + Frequency: 934.59 942.69 975.02 + Force Cnst: 1.4070 0.7796 0.8182 + Red. Mass: 2.7340 1.4889 1.4609 + IR Active: YES YES YES + IR Intens: 53.231 11.583 28.580 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.045 -0.140 0.076 0.024 -0.050 0.033 0.003 -0.020 0.013 + O -0.010 0.260 -0.020 0.008 0.117 0.014 0.008 0.052 0.013 + O -0.049 -0.114 -0.053 -0.028 -0.065 -0.047 -0.008 -0.036 -0.028 + C -0.002 -0.015 0.025 0.060 0.013 -0.020 -0.131 -0.017 -0.016 + C -0.017 0.009 -0.029 -0.067 0.005 0.021 0.122 -0.022 0.017 + H -0.288 -0.008 -0.043 0.224 -0.031 0.042 0.640 0.153 0.060 + H 0.596 0.040 -0.045 -0.644 -0.083 0.044 0.222 0.135 0.013 + H -0.387 0.006 0.033 0.656 -0.083 -0.045 -0.166 0.104 -0.008 + H 0.533 -0.066 0.046 -0.213 -0.044 -0.040 -0.630 0.135 -0.054 + TransDip 0.090 0.215 -0.001 -0.027 0.105 0.001 -0.022 0.170 0.003 + + Mode: 13 14 15 + Frequency: 1014.45 1206.57 1218.06 + Force Cnst: 1.7264 2.2769 1.3100 + Red. Mass: 2.8472 2.6545 1.4986 + IR Active: YES YES YES + IR Intens: 25.608 18.665 0.102 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.053 0.127 -0.113 0.030 -0.035 0.029 0.001 -0.001 0.006 + O 0.119 -0.021 0.202 -0.037 0.001 -0.061 -0.002 -0.002 -0.003 + O -0.045 -0.105 -0.097 0.029 0.034 0.030 0.002 0.003 -0.003 + C -0.076 0.043 0.008 -0.008 0.259 0.019 0.003 0.013 -0.148 + C -0.093 -0.041 -0.001 -0.004 -0.259 -0.014 -0.005 -0.020 0.148 + H 0.312 0.197 0.010 -0.049 0.502 -0.102 -0.042 -0.431 0.094 + H 0.463 0.180 -0.005 -0.052 0.388 0.080 0.020 0.509 0.145 + H 0.410 -0.190 0.002 -0.039 -0.482 0.098 -0.025 0.475 -0.136 + H 0.489 -0.212 0.027 -0.052 -0.418 -0.092 0.051 -0.470 -0.102 + TransDip -0.157 -0.025 0.029 -0.138 0.000 0.003 -0.010 -0.003 0.001 + + Mode: 16 17 18 + Frequency: 1452.53 1520.02 3201.07 + Force Cnst: 1.3859 1.8491 6.4142 + Red. Mass: 1.1149 1.3583 1.0624 + IR Active: YES YES YES + IR Intens: 7.927 11.280 2.698 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.000 -0.000 0.001 0.005 -0.006 0.004 -0.000 -0.000 -0.000 + O -0.000 0.002 -0.000 -0.005 -0.000 -0.008 0.000 0.000 0.000 + O -0.000 -0.000 -0.001 0.005 0.006 0.004 -0.000 -0.000 0.000 + C 0.015 -0.068 0.005 -0.023 0.124 0.002 -0.003 0.008 0.008 + C -0.015 -0.068 -0.007 -0.021 -0.124 -0.003 0.018 0.053 -0.041 + H -0.107 0.419 -0.281 0.107 -0.378 0.309 0.034 -0.085 -0.161 + H -0.101 0.374 0.279 0.117 -0.356 -0.310 0.010 -0.036 0.067 + H 0.095 0.372 -0.271 0.109 0.348 -0.299 -0.045 -0.160 -0.301 + H 0.102 0.425 0.291 0.103 0.385 0.316 -0.166 -0.443 0.783 + TransDip -0.001 0.090 0.002 -0.107 -0.001 0.006 0.035 0.033 -0.022 + + Mode: 19 20 21 + Frequency: 3224.16 3337.04 3362.11 + Force Cnst: 6.4894 7.3021 7.3908 + Red. Mass: 1.0595 1.1130 1.1097 + IR Active: YES YES YES + IR Intens: 4.216 0.455 2.350 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.001 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 + O 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 + O -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 + C 0.020 -0.058 -0.026 -0.003 0.017 -0.090 -0.001 0.008 -0.036 + C 0.004 0.014 -0.007 0.003 0.011 0.033 -0.006 -0.025 -0.085 + H -0.160 0.398 0.732 -0.084 0.214 0.373 -0.036 0.092 0.159 + H -0.069 0.238 -0.421 0.120 -0.413 0.688 0.048 -0.165 0.270 + H -0.011 -0.037 -0.067 -0.050 -0.178 -0.310 0.122 0.432 0.744 + H -0.033 -0.088 0.151 0.018 0.050 -0.083 -0.059 -0.160 0.264 + TransDip 0.056 -0.021 -0.027 -0.011 0.002 -0.019 -0.036 -0.002 -0.033 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 1 Imaginary Frequencies + Zero point vibrational energy: 37.973 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element O Has Mass 15.99491 + Atom 4 Element C Has Mass 12.00000 + Atom 5 Element C Has Mass 12.00000 + Atom 6 Element H Has Mass 1.00783 + Atom 7 Element H Has Mass 1.00783 + Atom 8 Element H Has Mass 1.00783 + Atom 9 Element H Has Mass 1.00783 + Molecular Mass: 76.016050 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 228.32110 417.73439 590.81909 + X 0.99999 -0.00039 -0.00341 + Y 0.00039 1.00000 0.00033 + Z 0.00341 -0.00033 0.99999 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 39.441 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 38.900 cal/mol.K + Rotational Entropy: 25.536 cal/mol.K + Vibrational Entropy: 7.556 cal/mol.K + + Total Enthalpy: 41.811 kcal/mol + Total Entropy: 71.992 cal/mol.K + Total job time: 323.58s(wall), 2585.17s(cpu) + Wed May 7 07:29:49 2025 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. 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Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, + G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, + A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach, + A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, + Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, + K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk, + S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim, + P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, + Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, + A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, + Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, + Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, + M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, + E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, + S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, + J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, + J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, + Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, + E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, + F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, + P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, + W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, + N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, + Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed May 7 07:29:50 2025 + + Host: argon-itf-bx38-11.hpc +0 + + Scratch files written to /localscratch/Users/jonmarks/qchem10957// + Processing $rem in /Users/jonmarks/qchem/config/preferences: + Processing $rem in /Users/jonmarks/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +read +$end + +$rem +jobtype ts +method wB97x-v +basis def2-tzvp +scf_max_cycles 500 +geom_opt_max_cycles 500 +geom_opt_hessian read +scf_guess read +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.8510652595 -1.0899992844 0.2387226681 + 2 O -1.2718842755 -0.0063108093 -0.4008837412 + 3 O -0.8563682678 1.0900670058 0.2284637218 + 4 C 1.4458385338 -0.7042503500 -0.0382662072 + 5 C 1.4348735550 0.7101876182 -0.0254996733 + 6 H 1.6722871095 -1.2194167897 -0.9617774189 + 7 H 1.6216122643 -1.2512902901 0.8701382755 + 8 H 1.6019331150 1.2435274825 0.8892351705 + 9 H 1.6544374014 1.2415006908 -0.9454219339 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 172.26763702 hartrees + There are 20 alpha and 20 beta electrons + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + A cutoff of 1.0D-12 yielded 2451 shell pairs + There are 16099 function pairs ( 21029 Cartesian) + Smallest overlap matrix eigenvalue = 3.40E-04 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000185 hartrees + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + using 8 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -303.9944734448 1.07e-09 + 2 -303.9944734448 1.05e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 14.09s wall 2.00s + SCF energy in the final basis set = -303.9944734448 + Total energy in the final basis set = -303.9944734448 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4388 -19.3026 -19.3018 -10.3130 -10.3124 -1.4003 -1.1458 -0.9195 + -0.8851 -0.7371 -0.6522 -0.6489 -0.6470 -0.6032 -0.5436 -0.4927 + -0.4411 -0.4304 -0.4183 -0.3676 + -- Virtual -- + -0.0722 0.0668 0.1317 0.1564 0.1568 0.1724 0.2166 0.2306 + 0.2672 0.2856 0.2884 0.3282 0.3660 0.3695 0.4465 0.4813 + 0.4897 0.5031 0.5138 0.5166 0.5232 0.5611 0.5703 0.5830 + 0.6004 0.6145 0.6309 0.6712 0.7047 0.7071 0.7832 0.8081 + 0.8377 0.8935 0.9437 0.9690 1.0035 1.0097 1.0578 1.1196 + 1.1597 1.2396 1.2422 1.2930 1.3322 1.3938 1.4537 1.5119 + 1.5170 1.5563 1.6195 1.6500 1.6756 1.7140 1.7316 1.7870 + 1.8354 1.8828 1.8908 1.8920 1.9674 1.9703 2.0346 2.0509 + 2.0866 2.1237 2.1598 2.1779 2.1794 2.2623 2.3335 2.3375 + 2.3473 2.3756 2.5199 2.5222 2.5784 2.5896 2.6148 2.6352 + 2.6604 2.7138 2.7474 2.7569 2.7705 2.8423 2.8611 2.8716 + 2.8887 2.9499 2.9740 2.9813 3.0035 3.1182 3.1417 3.1835 + 3.2060 3.2447 3.2601 3.2854 3.3348 3.3732 3.4149 3.5423 + 3.5808 3.5903 3.7388 3.8368 4.0799 4.2118 4.2173 4.2297 + 4.2712 4.3136 4.4784 4.5754 4.6217 4.6442 4.6564 4.7387 + 4.7752 4.8211 4.8364 4.9374 4.9605 5.2271 5.2333 5.2523 + 5.2573 5.2792 5.4144 5.4432 5.6952 5.9544 6.1790 6.1923 + 6.3029 6.3383 6.3553 6.4294 6.4609 6.4764 6.4823 6.5159 + 6.5476 6.5653 7.0090 7.0246 7.0497 7.1768 7.3826 7.4974 + 8.3579 8.6655 22.1272 22.4912 43.2957 43.6340 43.9632 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.190981 + 2 O 0.214703 + 3 O -0.193037 + 4 C -0.214726 + 5 C -0.211972 + 6 H 0.150443 + 7 H 0.147504 + 8 H 0.147578 + 9 H 0.150489 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 2.1711 Y -0.0042 Z -0.5140 + Tot 2.2311 + Quadrupole Moments (Debye-Ang) + XX -27.5072 XY 0.0116 YY -29.9184 + XZ 0.1893 YZ 0.0208 ZZ -28.0104 + Octopole Moments (Debye-Ang^2) + XXX -15.3757 XXY -0.1291 XYY 2.6056 + YYY 0.0121 XXZ -0.2254 XYZ 0.0040 + YYZ 0.6508 XZZ -0.8770 YZZ -0.0026 + ZZZ -0.6194 + Hexadecapole Moments (Debye-Ang^3) + XXXX -307.9220 XXXY -0.1423 XXYY -73.1554 + XYYY 0.0481 YYYY -163.7424 XXXZ -0.2218 + XXYZ 0.0278 XYYZ 0.2066 YYYZ -0.0491 + XXZZ -53.3687 XYZZ 0.0123 YYZZ -31.1271 + XZZZ 0.8884 YZZZ 0.0414 ZZZZ -46.4941 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0095929 -0.0375677 0.0097924 -0.0041302 -0.0052193 0.0083890 + 2 -0.0431460 -0.0016081 0.0448734 -0.0521576 0.0521411 0.0022168 + 3 0.0329699 -0.0609817 0.0328768 -0.0005129 0.0053509 0.0034948 + 7 8 9 + 1 0.0054091 0.0051512 0.0085827 + 2 0.0028499 -0.0037452 -0.0014242 + 3 -0.0063560 -0.0080354 0.0011937 + Max gradient component = 6.098E-02 + RMS gradient = 2.526E-02 + Gradient time: CPU 21.21 s wall 2.67 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 79 0 0 0 0 0 0 + + Cartesian Hessian read from HESS file + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.8510652595 -1.0899992844 0.2387226681 + 2 O -1.2718842755 -0.0063108093 -0.4008837412 + 3 O -0.8563682678 1.0900670058 0.2284637218 + 4 C 1.4458385338 -0.7042503500 -0.0382662072 + 5 C 1.4348735550 0.7101876182 -0.0254996733 + 6 H 1.6722871095 -1.2194167897 -0.9617774189 + 7 H 1.6216122643 -1.2512902901 0.8701382755 + 8 H 1.6019331150 1.2435274825 0.8892351705 + 9 H 1.6544374014 1.2415006908 -0.9454219339 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -303.994473445 + + + Attempting to generate delocalized internal coordinates + + Transforming Cartesian Hessian to Internal Coordinates + Hessian Transformation does not Include Derivative of B-matrix + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.022762 0.005004 0.008850 0.013082 0.014464 0.017399 + 0.018042 0.022799 0.036295 0.047695 0.049751 0.053810 + 0.080675 0.208786 0.212482 0.320946 0.339499 0.355757 + 0.365581 0.372310 0.391871 + + Transition state search - taking P-RFO step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00128587 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.02919384 + Calculated Step too Large. Step scaled by 0.646061 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.065271 0.000300 NO + Displacement 0.203392 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.276174 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.8071994951 -1.0621022185 0.2128651983 + 2 O -1.2022572486 -0.0055064000 -0.3932222955 + 3 O -0.8127124169 1.0596806713 0.2025199204 + 4 C 1.4345890349 -0.6846213538 -0.0293827927 + 5 C 1.4249128200 0.6910709592 -0.0180658787 + 6 H 1.6081861796 -1.2132342212 -0.9583993330 + 7 H 1.6154890914 -1.2391922465 0.8800735528 + 8 H 1.5972993888 1.2328845034 0.8990700192 + 9 H 1.5933568219 1.2350355801 -0.9407475293 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 177.00391614 hartrees + There are 20 alpha and 20 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000176 hartrees + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + A cutoff of 1.0D-12 yielded 2463 shell pairs + There are 16139 function pairs ( 21077 Cartesian) + Smallest overlap matrix eigenvalue = 2.58E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.0032149722 1.04e-03 + 2 -304.0068849355 1.97e-04 + 3 -304.0071012329 1.20e-04 + 4 -304.0071457873 5.78e-05 + 5 -304.0071559015 3.01e-05 + 6 -304.0071593619 8.61e-06 + 7 -304.0071596865 6.10e-06 + 8 -304.0071599171 2.17e-06 + 9 -304.0071599476 4.92e-07 + 10 -304.0071599532 2.43e-07 + 11 -304.0071599541 8.13e-08 + 12 -304.0071599543 3.40e-08 + 13 -304.0071599543 1.76e-08 + 14 -304.0071599543 9.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 99.51s wall 13.00s + SCF energy in the final basis set = -304.0071599543 + Total energy in the final basis set = -304.0071599543 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4475 -19.3009 -19.3007 -10.3021 -10.3015 -1.4461 -1.1746 -0.9220 + -0.8763 -0.7319 -0.6754 -0.6678 -0.6633 -0.6018 -0.5447 -0.4841 + -0.4426 -0.4370 -0.4223 -0.3665 + -- Virtual -- + -0.0584 0.0825 0.1337 0.1610 0.1616 0.2032 0.2210 0.2679 + 0.2696 0.2907 0.2915 0.3356 0.3717 0.3733 0.4535 0.4807 + 0.4916 0.5082 0.5163 0.5240 0.5251 0.5517 0.5831 0.5873 + 0.6050 0.6266 0.6356 0.6725 0.7165 0.7172 0.7956 0.8149 + 0.8393 0.9039 0.9379 0.9675 1.0000 1.0183 1.0704 1.1364 + 1.1664 1.2397 1.2654 1.3065 1.3273 1.4116 1.4610 1.5270 + 1.5293 1.5549 1.6124 1.6711 1.6831 1.7270 1.7524 1.8046 + 1.8334 1.8886 1.8953 1.9117 1.9797 1.9830 2.0675 2.0840 + 2.1207 2.1489 2.1868 2.1896 2.1998 2.2946 2.3555 2.3732 + 2.3881 2.4030 2.5254 2.5270 2.5732 2.5794 2.6262 2.6348 + 2.6795 2.7417 2.7613 2.7797 2.7942 2.8879 2.9032 2.9104 + 2.9429 2.9506 3.0029 3.0160 3.0204 3.1457 3.1658 3.1875 + 3.2197 3.2581 3.2879 3.3007 3.3430 3.4043 3.4337 3.5856 + 3.6024 3.6238 3.7709 3.8509 4.1454 4.2292 4.2377 4.2522 + 4.3535 4.3857 4.5092 4.6237 4.6285 4.6366 4.6449 4.7495 + 4.7605 4.8057 4.8496 4.9879 5.0077 5.2297 5.2330 5.2609 + 5.2684 5.3146 5.4761 5.5166 5.7874 6.0672 6.2727 6.2817 + 6.3456 6.3830 6.4068 6.4746 6.4914 6.5152 6.5324 6.5531 + 6.6113 6.6487 7.0573 7.0931 7.1901 7.2540 7.4890 7.6237 + 8.4956 8.8544 22.1299 22.6022 43.3945 43.6915 43.9833 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.192382 + 2 O 0.247713 + 3 O -0.192570 + 4 C -0.223981 + 5 C -0.222428 + 6 H 0.148525 + 7 H 0.143259 + 8 H 0.143203 + 9 H 0.148660 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 1.7400 Y 0.0040 Z -0.4968 + Tot 1.8095 + Quadrupole Moments (Debye-Ang) + XX -27.8081 XY -0.0015 YY -29.9426 + XZ 0.2418 YZ 0.0172 ZZ -27.9172 + Octopole Moments (Debye-Ang^2) + XXX -19.0398 XXY -0.0957 XYY 1.2373 + YYY 0.0492 XXZ 0.3580 XYZ -0.0033 + YYZ 0.6621 XZZ -1.8277 YZZ 0.0052 + ZZZ -0.2094 + Hexadecapole Moments (Debye-Ang^3) + XXXX -295.7785 XXXY -0.1996 XXYY -70.4639 + XYYY -0.0317 YYYY -157.3851 XXXZ -0.5881 + XXYZ 0.0157 XYYZ -0.0482 YYYZ -0.0475 + XXZZ -51.4200 XYZZ -0.0168 YYZZ -30.1130 + XZZZ -0.1291 YZZZ 0.0612 ZZZZ -45.5870 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0017345 -0.0119304 0.0018299 -0.0068434 -0.0074197 0.0066544 + 2 -0.0111211 -0.0002849 0.0115254 -0.0198450 0.0198000 0.0019143 + 3 0.0121774 -0.0212661 0.0119093 -0.0010872 0.0015845 0.0018153 + 7 8 9 + 1 0.0047406 0.0046109 0.0066231 + 2 0.0014103 -0.0018117 -0.0015874 + 3 -0.0026144 -0.0033399 0.0008211 + Max gradient component = 2.127E-02 + RMS gradient = 9.036E-03 + Gradient time: CPU 21.32 s wall 2.68 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 79 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.798289 Powell 0.201711 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.8071994951 -1.0621022185 0.2128651983 + 2 O -1.2022572486 -0.0055064000 -0.3932222955 + 3 O -0.8127124169 1.0596806713 0.2025199204 + 4 C 1.4345890349 -0.6846213538 -0.0293827927 + 5 C 1.4249128200 0.6910709592 -0.0180658787 + 6 H 1.6081861796 -1.2132342212 -0.9583993330 + 7 H 1.6154890914 -1.2391922465 0.8800735528 + 8 H 1.5972993888 1.2328845034 0.8990700192 + 9 H 1.5933568219 1.2350355801 -0.9407475293 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -304.007159954 + + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.707326 Powell 0.292674 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.027088 0.005004 0.008849 0.013053 0.014026 0.014479 + 0.017841 0.022692 0.036295 0.047722 0.049752 0.053801 + 0.080671 0.210894 0.212438 0.334601 0.340209 0.357133 + 0.365819 0.372574 0.410366 + + Transition state search - taking P-RFO step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00005461 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00686136 + Calculated Step too Large. Step scaled by 0.647849 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.019308 0.000300 NO + Displacement 0.192292 0.001200 NO + Energy change -0.012687 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.209250 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.7785896017 -1.0588463794 0.1939230473 + 2 O -1.1640742722 -0.0062765442 -0.3979948317 + 3 O -0.7859027508 1.0539870495 0.1857426765 + 4 C 1.4529536563 -0.6754952588 -0.0223615861 + 5 C 1.4454307657 0.6833193239 -0.0121636121 + 6 H 1.5456823969 -1.2220498121 -0.9529901583 + 7 H 1.6078393179 -1.2385786611 0.8885771243 + 8 H 1.5917231335 1.2340368356 0.9071110893 + 9 H 1.5366015304 1.2439187204 -0.9351328878 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 178.41837821 hartrees + There are 20 alpha and 20 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000174 hartrees + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + A cutoff of 1.0D-12 yielded 2465 shell pairs + There are 16145 function pairs ( 21083 Cartesian) + Smallest overlap matrix eigenvalue = 2.26E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.0089051564 5.14e-04 + 2 -304.0101054313 1.09e-04 + 3 -304.0102114556 5.24e-05 + 4 -304.0102302053 2.32e-05 + 5 -304.0102352015 1.12e-05 + 6 -304.0102360931 5.41e-06 + 7 -304.0102363136 4.16e-06 + 8 -304.0102364201 1.44e-06 + 9 -304.0102364430 8.62e-07 + 10 -304.0102364556 3.88e-07 + 11 -304.0102364607 1.41e-07 + 12 -304.0102364617 5.18e-08 + 13 -304.0102364617 1.76e-08 + 14 -304.0102364617 4.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 100.14s wall 12.00s + SCF energy in the final basis set = -304.0102364617 + Total energy in the final basis set = -304.0102364617 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4529 -19.3017 -19.3015 -10.2969 -10.2962 -1.4606 -1.1857 -0.9230 + -0.8745 -0.7308 -0.6846 -0.6754 -0.6671 -0.6010 -0.5453 -0.4815 + -0.4436 -0.4393 -0.4256 -0.3664 + -- Virtual -- + -0.0565 0.0905 0.1351 0.1616 0.1626 0.2102 0.2202 0.2688 + 0.2809 0.2914 0.2943 0.3411 0.3733 0.3785 0.4584 0.4787 + 0.4939 0.5028 0.5236 0.5243 0.5358 0.5455 0.5863 0.5870 + 0.6043 0.6369 0.6379 0.6728 0.7211 0.7345 0.8049 0.8084 + 0.8296 0.9069 0.9329 0.9361 0.9971 1.0239 1.0794 1.1515 + 1.1719 1.2310 1.2800 1.3110 1.3279 1.4173 1.4617 1.5284 + 1.5406 1.5564 1.6089 1.6812 1.6832 1.7321 1.7655 1.8095 + 1.8301 1.8707 1.8997 1.9082 1.9843 1.9895 2.0686 2.0907 + 2.1547 2.1560 2.1935 2.2028 2.2084 2.3048 2.3762 2.3985 + 2.4109 2.4191 2.4853 2.5378 2.5634 2.5701 2.6297 2.6316 + 2.7000 2.7507 2.7629 2.7865 2.7990 2.8980 2.9106 2.9538 + 2.9555 2.9860 3.0020 3.0155 3.0479 3.1502 3.1604 3.1810 + 3.2360 3.2623 3.2936 3.2954 3.3609 3.4031 3.4504 3.5833 + 3.6022 3.6104 3.7812 3.8303 4.1824 4.2162 4.2560 4.2656 + 4.3719 4.4159 4.5261 4.6214 4.6232 4.6450 4.6682 4.7443 + 4.7681 4.8033 4.8553 5.0217 5.0340 5.2323 5.2327 5.2635 + 5.2706 5.3276 5.4963 5.5396 5.8076 6.0882 6.2836 6.3051 + 6.3516 6.4063 6.4231 6.4844 6.4924 6.5291 6.5454 6.5586 + 6.6225 6.6728 7.0619 7.1154 7.2328 7.2745 7.5181 7.6538 + 8.5243 8.8989 22.1379 22.6506 43.4223 43.7093 43.9837 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.190952 + 2 O 0.259556 + 3 O -0.191245 + 4 C -0.232275 + 5 C -0.230938 + 6 H 0.150134 + 7 H 0.142795 + 8 H 0.142627 + 9 H 0.150298 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.4474 Y 0.0031 Z -0.4768 + Tot 1.5239 + Quadrupole Moments (Debye-Ang) + XX -28.3131 XY 0.0026 YY -29.8293 + XZ 0.3185 YZ 0.0136 ZZ -27.8700 + Octopole Moments (Debye-Ang^2) + XXX -22.5798 XXY -0.0788 XYY 0.2608 + YYY 0.0771 XXZ 0.8517 XYZ -0.0099 + YYZ 0.7423 XZZ -2.7048 YZZ 0.0107 + ZZZ 0.2025 + Hexadecapole Moments (Debye-Ang^3) + XXXX -295.9045 XXXY -0.2446 XXYY -70.3272 + XYYY -0.1265 YYYY -155.5334 XXXZ -0.8727 + XXYZ -0.0217 XYYZ -0.3545 YYYZ -0.0854 + XXZZ -51.4286 XYZZ -0.0462 YYZZ -29.7835 + XZZZ -1.0228 YZZZ 0.0326 ZZZZ -45.2162 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013245 -0.0039746 0.0014548 -0.0045259 -0.0048396 0.0030555 + 2 -0.0033136 -0.0002129 0.0035801 -0.0054916 0.0054618 0.0009399 + 3 0.0042252 -0.0073636 0.0041397 -0.0004146 0.0005871 0.0009366 + 7 8 9 + 1 0.0022479 0.0021251 0.0031324 + 2 0.0005579 -0.0006958 -0.0008258 + 3 -0.0012256 -0.0014693 0.0005844 + Max gradient component = 7.364E-03 + RMS gradient = 3.180E-03 + Gradient time: CPU 21.47 s wall 2.70 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 79 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.968352 Powell 0.031648 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.7785896017 -1.0588463794 0.1939230473 + 2 O -1.1640742722 -0.0062765442 -0.3979948317 + 3 O -0.7859027508 1.0539870495 0.1857426765 + 4 C 1.4529536563 -0.6754952588 -0.0223615861 + 5 C 1.4454307657 0.6833193239 -0.0121636121 + 6 H 1.5456823969 -1.2220498121 -0.9529901583 + 7 H 1.6078393179 -1.2385786611 0.8885771243 + 8 H 1.5917231335 1.2340368356 0.9071110893 + 9 H 1.5366015304 1.2439187204 -0.9351328878 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -304.010236462 + + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.755066 Powell 0.244934 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.026424 0.004985 0.008846 0.013094 0.014467 0.016255 + 0.017838 0.022653 0.036295 0.047913 0.049752 0.053825 + 0.080670 0.211425 0.212613 0.334529 0.340193 0.357219 + 0.365842 0.372576 0.415084 + + Transition state search - taking P-RFO step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00009576 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00121244 + Step Taken. Stepsize is 0.246316 + + Maximum Tolerance Cnvgd? + Gradient 0.006305 0.000300 NO + Displacement 0.159586 0.001200 NO + Energy change -0.003077 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.7477850678 -1.0599978092 0.1747212460 + 2 O -1.1300285684 -0.0067319996 -0.4128124540 + 3 O -0.7577649666 1.0525100563 0.1704780312 + 4 C 1.4620940030 -0.6739013069 -0.0148757683 + 5 C 1.4568895565 0.6830251440 -0.0057176436 + 6 H 1.4832115945 -1.2316309592 -0.9442530888 + 7 H 1.6094247406 -1.2375725086 0.8984958434 + 8 H 1.5983791594 1.2348031134 0.9159121955 + 9 H 1.4772437250 1.2535115434 -0.9272375000 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 179.27166116 hartrees + There are 20 alpha and 20 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000174 hartrees + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + A cutoff of 1.0D-12 yielded 2471 shell pairs + There are 16163 function pairs ( 21103 Cartesian) + Smallest overlap matrix eigenvalue = 2.17E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.0099800717 3.50e-04 + 2 -304.0106540819 7.59e-05 + 3 -304.0107251374 3.07e-05 + 4 -304.0107339489 2.59e-05 + 5 -304.0107373891 9.59e-06 + 6 -304.0107384555 4.66e-06 + 7 -304.0107388052 3.03e-06 + 8 -304.0107390239 2.32e-06 + 9 -304.0107390951 1.04e-06 + 10 -304.0107391228 2.45e-07 + 11 -304.0107391241 5.21e-08 + 12 -304.0107391241 1.55e-08 + 13 -304.0107391241 4.11e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 93.63s wall 12.00s + SCF energy in the final basis set = -304.0107391241 + Total energy in the final basis set = -304.0107391241 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4520 -19.3014 -19.3013 -10.2969 -10.2962 -1.4627 -1.1879 -0.9242 + -0.8731 -0.7321 -0.6860 -0.6765 -0.6668 -0.6009 -0.5457 -0.4828 + -0.4441 -0.4390 -0.4264 -0.3652 + -- Virtual -- + -0.0553 0.0935 0.1350 0.1610 0.1628 0.2114 0.2192 0.2686 + 0.2830 0.2914 0.2951 0.3437 0.3757 0.3801 0.4619 0.4749 + 0.4965 0.5027 0.5212 0.5230 0.5412 0.5485 0.5848 0.5874 + 0.6045 0.6396 0.6415 0.6717 0.7237 0.7493 0.7915 0.8182 + 0.8194 0.9094 0.9127 0.9322 0.9959 1.0302 1.0822 1.1587 + 1.1781 1.2181 1.2850 1.3141 1.3293 1.4202 1.4594 1.5267 + 1.5461 1.5568 1.6087 1.6780 1.6922 1.7369 1.7770 1.8120 + 1.8299 1.8564 1.8994 1.9085 1.9884 1.9965 2.0626 2.0944 + 2.1571 2.1590 2.1866 2.2120 2.2435 2.3119 2.3837 2.4084 + 2.4321 2.4332 2.4471 2.5538 2.5579 2.5678 2.6266 2.6318 + 2.7083 2.7377 2.7717 2.7728 2.8215 2.9035 2.9113 2.9579 + 2.9623 3.0047 3.0127 3.0226 3.0638 3.1470 3.1633 3.1835 + 3.2451 3.2652 3.2861 3.2932 3.3757 3.4004 3.4633 3.5734 + 3.5851 3.6063 3.7934 3.8049 4.1918 4.2055 4.2574 4.2745 + 4.3759 4.4193 4.5280 4.6227 4.6233 4.6468 4.6724 4.7454 + 4.7752 4.8063 4.8608 5.0256 5.0449 5.2376 5.2379 5.2697 + 5.2746 5.3336 5.5026 5.5463 5.8118 6.0916 6.2895 6.3120 + 6.3558 6.4149 6.4337 6.4896 6.4965 6.5345 6.5520 6.5699 + 6.6355 6.6795 7.0630 7.1221 7.2428 7.2803 7.5263 7.6615 + 8.5305 8.9103 22.1441 22.6559 43.4305 43.7186 43.9873 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.191700 + 2 O 0.258874 + 3 O -0.192050 + 4 C -0.234090 + 5 C -0.232945 + 6 H 0.152771 + 7 H 0.143227 + 8 H 0.142989 + 9 H 0.152922 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.3578 Y 0.0031 Z -0.4492 + Tot 1.4302 + Quadrupole Moments (Debye-Ang) + XX -28.6437 XY 0.0072 YY -29.7574 + XZ 0.4404 YZ 0.0076 ZZ -27.8475 + Octopole Moments (Debye-Ang^2) + XXX -24.9410 XXY -0.0634 XYY -0.4661 + YYY 0.1054 XXZ 1.4120 XYZ -0.0065 + YYZ 0.8810 XZZ -3.3486 YZZ 0.0191 + ZZZ 0.7524 + Hexadecapole Moments (Debye-Ang^3) + XXXX -293.5910 XXXY -0.2743 XXYY -70.0304 + XYYY -0.1991 YYYY -155.2535 XXXZ -1.2495 + XXYZ -0.0413 XYYZ -0.6646 YYYZ -0.1525 + XXZZ -51.1366 XYZZ -0.0662 YYZZ -29.7042 + XZZZ -2.0948 YZZZ -0.0269 ZZZZ -45.1282 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014984 -0.0011002 0.0014563 -0.0007475 -0.0008931 -0.0002814 + 2 -0.0016392 -0.0000363 0.0016695 -0.0020095 0.0020403 0.0000358 + 3 0.0006704 -0.0016823 0.0005611 0.0001358 0.0001564 0.0000588 + 7 8 9 + 1 0.0001097 0.0001571 -0.0001993 + 2 0.0000701 -0.0000774 -0.0000533 + 3 -0.0000306 0.0000373 0.0000932 + Max gradient component = 2.040E-03 + RMS gradient = 9.512E-04 + Gradient time: CPU 21.61 s wall 2.71 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 79 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.973116 Powell 0.026884 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.7477850678 -1.0599978092 0.1747212460 + 2 O -1.1300285684 -0.0067319996 -0.4128124540 + 3 O -0.7577649666 1.0525100563 0.1704780312 + 4 C 1.4620940030 -0.6739013069 -0.0148757683 + 5 C 1.4568895565 0.6830251440 -0.0057176436 + 6 H 1.4832115945 -1.2316309592 -0.9442530888 + 7 H 1.6094247406 -1.2375725086 0.8984958434 + 8 H 1.5983791594 1.2348031134 0.9159121955 + 9 H 1.4772437250 1.2535115434 -0.9272375000 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -304.010739124 + + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.952451 Powell 0.047549 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.023703 0.005281 0.008851 0.013090 0.014438 0.017774 + 0.018865 0.022839 0.036295 0.047862 0.049752 0.053834 + 0.080669 0.211266 0.212569 0.334326 0.340156 0.357249 + 0.365850 0.372567 0.416015 + + Transition state search - taking P-RFO step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00011020 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00005089 + Step Taken. Stepsize is 0.086162 + + Maximum Tolerance Cnvgd? + Gradient 0.002158 0.000300 NO + Displacement 0.054906 0.001200 NO + Energy change -0.000503 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.047230 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.7384245922 -1.0588619948 0.1766055039 + 2 O -1.1236322892 -0.0060541077 -0.4099049777 + 3 O -0.7474518930 1.0517342617 0.1740866662 + 4 C 1.4520634979 -0.6747344812 -0.0157725245 + 5 C 1.4466731110 0.6832980734 -0.0068682432 + 6 H 1.4884712232 -1.2312253485 -0.9458452995 + 7 H 1.6025960022 -1.2378529636 0.8973986454 + 8 H 1.5908016326 1.2351488324 0.9141914153 + 9 H 1.4805674836 1.2525630021 -0.9291803245 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 179.72884361 hartrees + There are 20 alpha and 20 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000174 hartrees + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + A cutoff of 1.0D-12 yielded 2471 shell pairs + There are 16163 function pairs ( 21103 Cartesian) + Smallest overlap matrix eigenvalue = 2.17E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.0105777663 1.05e-04 + 2 -304.0106686110 3.48e-05 + 3 -304.0106862499 1.99e-05 + 4 -304.0106904482 1.22e-05 + 5 -304.0106923947 7.94e-06 + 6 -304.0106927660 2.82e-06 + 7 -304.0106929509 1.29e-06 + 8 -304.0106929940 1.01e-06 + 9 -304.0106930135 5.08e-07 + 10 -304.0106930194 1.40e-07 + 11 -304.0106930199 3.80e-08 + 12 -304.0106930199 9.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 87.33s wall 11.00s + SCF energy in the final basis set = -304.0106930199 + Total energy in the final basis set = -304.0106930199 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4484 -19.3004 -19.3002 -10.2983 -10.2976 -1.4610 -1.1863 -0.9255 + -0.8719 -0.7332 -0.6845 -0.6749 -0.6653 -0.6016 -0.5465 -0.4834 + -0.4439 -0.4387 -0.4252 -0.3645 + -- Virtual -- + -0.0534 0.0940 0.1345 0.1608 0.1622 0.2126 0.2189 0.2680 + 0.2838 0.2914 0.2948 0.3434 0.3760 0.3790 0.4617 0.4764 + 0.4965 0.5022 0.5206 0.5231 0.5423 0.5474 0.5857 0.5887 + 0.6047 0.6384 0.6437 0.6737 0.7239 0.7474 0.7944 0.8177 + 0.8225 0.9107 0.9172 0.9327 0.9954 1.0302 1.0810 1.1570 + 1.1772 1.2196 1.2849 1.3154 1.3296 1.4238 1.4589 1.5272 + 1.5462 1.5562 1.6083 1.6791 1.6940 1.7383 1.7806 1.8146 + 1.8301 1.8590 1.8993 1.9118 1.9891 1.9964 2.0664 2.0963 + 2.1572 2.1602 2.1890 2.2175 2.2395 2.3122 2.3798 2.4082 + 2.4292 2.4412 2.4551 2.5544 2.5608 2.5702 2.6279 2.6334 + 2.7052 2.7404 2.7750 2.7772 2.8257 2.9052 2.9155 2.9605 + 2.9641 3.0026 3.0124 3.0154 3.0637 3.1565 3.1624 3.1856 + 3.2431 3.2669 3.2908 3.2942 3.3752 3.4007 3.4653 3.5745 + 3.5901 3.6163 3.7979 3.8116 4.1899 4.2073 4.2600 4.2716 + 4.3773 4.4176 4.5258 4.6251 4.6266 4.6482 4.6690 4.7469 + 4.7795 4.8090 4.8646 5.0278 5.0407 5.2400 5.2407 5.2748 + 5.2790 5.3369 5.5030 5.5474 5.8152 6.0955 6.2948 6.3143 + 6.3599 6.4176 6.4382 6.4923 6.4991 6.5384 6.5564 6.5819 + 6.6463 6.6829 7.0663 7.1240 7.2433 7.2831 7.5283 7.6644 + 8.5341 8.9115 22.1434 22.6553 43.4364 43.7254 43.9909 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.192904 + 2 O 0.254659 + 3 O -0.193364 + 4 C -0.231461 + 5 C -0.230426 + 6 H 0.152974 + 7 H 0.143791 + 8 H 0.143589 + 9 H 0.153143 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 1.4433 Y 0.0036 Z -0.4482 + Tot 1.5113 + Quadrupole Moments (Debye-Ang) + XX -28.5440 XY 0.0053 YY -29.7629 + XZ 0.4092 YZ 0.0059 ZZ -27.8462 + Octopole Moments (Debye-Ang^2) + XXX -24.5616 XXY -0.0687 XYY -0.4330 + YYY 0.0971 XXZ 1.3119 XYZ -0.0026 + YYZ 0.8355 XZZ -3.3024 YZZ 0.0178 + ZZZ 0.6615 + Hexadecapole Moments (Debye-Ang^3) + XXXX -289.3035 XXXY -0.2615 XXYY -69.2828 + XYYY -0.1697 YYYY -155.2057 XXXZ -1.2324 + XXYZ -0.0453 XYYZ -0.5927 YYYZ -0.1738 + XXZZ -50.4860 XYZZ -0.0618 YYZZ -29.6720 + XZZZ -1.9444 YZZZ -0.0493 ZZZZ -45.1028 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001119 0.0004977 0.0001770 -0.0006084 -0.0006050 0.0000850 + 2 -0.0002103 -0.0001471 0.0003624 -0.0004306 0.0004252 -0.0000714 + 3 -0.0000477 0.0001322 -0.0000885 0.0001496 0.0001925 -0.0001761 + 7 8 9 + 1 0.0001370 0.0001439 0.0000610 + 2 0.0000114 -0.0000270 0.0000874 + 3 -0.0000232 -0.0000081 -0.0001308 + Max gradient component = 6.084E-04 + RMS gradient = 2.575E-04 + Gradient time: CPU 21.74 s wall 2.73 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 79 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.998949 Powell 0.001051 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.7384245922 -1.0588619948 0.1766055039 + 2 O -1.1236322892 -0.0060541077 -0.4099049777 + 3 O -0.7474518930 1.0517342617 0.1740866662 + 4 C 1.4520634979 -0.6747344812 -0.0157725245 + 5 C 1.4466731110 0.6832980734 -0.0068682432 + 6 H 1.4884712232 -1.2312253485 -0.9458452995 + 7 H 1.6025960022 -1.2378529636 0.8973986454 + 8 H 1.5908016326 1.2351488324 0.9141914153 + 9 H 1.4805674836 1.2525630021 -0.9291803245 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -304.010693020 + + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.861854 Powell 0.138146 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.016655 0.003583 0.008856 0.013078 0.014428 0.017834 + 0.018708 0.022816 0.036295 0.047872 0.049753 0.053982 + 0.080669 0.211726 0.213400 0.334469 0.340182 0.357252 + 0.365908 0.372645 0.416939 + + Transition state search - taking P-RFO step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00001579 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000469 + Step Taken. Stepsize is 0.036988 + + Maximum Tolerance Cnvgd? + Gradient 0.000462 0.000300 NO + Displacement 0.026291 0.001200 NO + Energy change 0.000046 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021091 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.7321137012 -1.0590466589 0.1757491562 + 2 O -1.1214444658 -0.0056526580 -0.4101750634 + 3 O -0.7416081416 1.0510804711 0.1758357869 + 4 C 1.4485759444 -0.6750815798 -0.0157092858 + 5 C 1.4434301416 0.6838346945 -0.0071835863 + 6 H 1.4870334261 -1.2314377145 -0.9454236340 + 7 H 1.5996979733 -1.2378154097 0.8975254375 + 8 H 1.5883916801 1.2357668513 0.9136387490 + 9 H 1.4797013191 1.2523672778 -0.9295466988 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 179.88188376 hartrees + There are 20 alpha and 20 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000174 hartrees + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + A cutoff of 1.0D-12 yielded 2472 shell pairs + There are 16166 function pairs ( 21106 Cartesian) + Smallest overlap matrix eigenvalue = 2.18E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.0106483256 6.70e-05 + 2 -304.0106801154 2.06e-05 + 3 -304.0106855569 1.14e-05 + 4 -304.0106866060 1.02e-05 + 5 -304.0106871920 5.02e-06 + 6 -304.0106873768 1.53e-06 + 7 -304.0106874256 1.13e-06 + 8 -304.0106874417 5.64e-07 + 9 -304.0106874470 2.59e-07 + 10 -304.0106874498 9.54e-08 + 11 -304.0106874501 2.66e-08 + 12 -304.0106874501 6.61e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 86.54s wall 11.00s + SCF energy in the final basis set = -304.0106874501 + Total energy in the final basis set = -304.0106874501 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4464 -19.2997 -19.2997 -10.2992 -10.2985 -1.4589 -1.1845 -0.9262 + -0.8715 -0.7340 -0.6830 -0.6736 -0.6643 -0.6021 -0.5470 -0.4841 + -0.4440 -0.4382 -0.4244 -0.3642 + -- Virtual -- + -0.0527 0.0942 0.1343 0.1606 0.1620 0.2125 0.2187 0.2676 + 0.2831 0.2913 0.2945 0.3433 0.3763 0.3783 0.4617 0.4769 + 0.4964 0.5022 0.5202 0.5231 0.5428 0.5476 0.5857 0.5894 + 0.6047 0.6378 0.6450 0.6747 0.7240 0.7473 0.7947 0.8176 + 0.8239 0.9109 0.9181 0.9329 0.9951 1.0303 1.0803 1.1563 + 1.1773 1.2194 1.2847 1.3157 1.3299 1.4256 1.4581 1.5264 + 1.5465 1.5558 1.6082 1.6791 1.6946 1.7391 1.7823 1.8160 + 1.8303 1.8594 1.8989 1.9138 1.9893 1.9965 2.0675 2.0972 + 2.1557 2.1613 2.1892 2.2199 2.2396 2.3118 2.3776 2.4078 + 2.4290 2.4444 2.4569 2.5558 2.5621 2.5712 2.6281 2.6340 + 2.7043 2.7407 2.7761 2.7782 2.8289 2.9057 2.9172 2.9604 + 2.9650 3.0011 3.0125 3.0138 3.0637 3.1606 3.1610 3.1866 + 3.2424 3.2676 3.2916 3.2939 3.3759 3.4006 3.4667 3.5743 + 3.5902 3.6203 3.7999 3.8135 4.1888 4.2075 4.2610 4.2710 + 4.3762 4.4160 4.5244 4.6264 4.6291 4.6484 4.6675 4.7477 + 4.7816 4.8103 4.8657 5.0276 5.0392 5.2415 5.2425 5.2777 + 5.2809 5.3372 5.5010 5.5457 5.8153 6.0958 6.2967 6.3133 + 6.3614 6.4165 6.4396 6.4931 6.5002 6.5393 6.5572 6.5879 + 6.6512 6.6828 7.0674 7.1226 7.2391 7.2822 7.5263 7.6629 + 8.5335 8.9080 22.1439 22.6546 43.4361 43.7282 43.9925 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.193837 + 2 O 0.251443 + 3 O -0.194104 + 4 C -0.229575 + 5 C -0.228806 + 6 H 0.153315 + 7 H 0.144149 + 8 H 0.143973 + 9 H 0.153441 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.4902 Y 0.0049 Z -0.4464 + Tot 1.5557 + Quadrupole Moments (Debye-Ang) + XX -28.5059 XY 0.0045 YY -29.7623 + XZ 0.4044 YZ 0.0030 ZZ -27.8426 + Octopole Moments (Debye-Ang^2) + XXX -24.4505 XXY -0.0650 XYY -0.4326 + YYY 0.1011 XXZ 1.2975 XYZ -0.0004 + YYZ 0.8287 XZZ -3.3041 YZZ 0.0214 + ZZZ 0.6592 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.5001 XXXY -0.2635 XXYY -68.9856 + XYYY -0.1773 YYYY -155.2356 XXXZ -1.2681 + XXYZ -0.0597 XYYZ -0.5805 YYYZ -0.2088 + XXZZ -50.2235 XYZZ -0.0636 YYZZ -29.6582 + XZZZ -1.9596 YZZZ -0.0848 ZZZZ -45.0923 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000366 -0.0000469 -0.0000072 0.0000340 0.0000371 -0.0000376 + 2 -0.0003342 0.0000467 0.0002870 -0.0000110 0.0000151 -0.0000009 + 3 0.0002645 -0.0003647 0.0001455 -0.0000061 0.0000110 -0.0000181 + 7 8 9 + 1 0.0000005 -0.0000037 -0.0000128 + 2 -0.0000090 -0.0000069 0.0000134 + 3 -0.0000300 -0.0000022 0.0000001 + Max gradient component = 3.647E-04 + RMS gradient = 1.262E-04 + Gradient time: CPU 22.01 s wall 2.77 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 79 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.999999 Powell 0.000001 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.7321137012 -1.0590466589 0.1757491562 + 2 O -1.1214444658 -0.0056526580 -0.4101750634 + 3 O -0.7416081416 1.0510804711 0.1758357869 + 4 C 1.4485759444 -0.6750815798 -0.0157092858 + 5 C 1.4434301416 0.6838346945 -0.0071835863 + 6 H 1.4870334261 -1.2314377145 -0.9454236340 + 7 H 1.5996979733 -1.2378154097 0.8975254375 + 8 H 1.5883916801 1.2357668513 0.9136387490 + 9 H 1.4797013191 1.2523672778 -0.9295466988 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -304.010687450 + + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.999923 Powell 0.000077 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.015555 0.002720 0.008859 0.013012 0.014343 0.017776 + 0.018859 0.022821 0.036295 0.047747 0.049750 0.053651 + 0.080669 0.211707 0.213582 0.334719 0.340239 0.357314 + 0.365932 0.372665 0.416405 + + Transition state search - taking P-RFO step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000001 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000165 + Step Taken. Stepsize is 0.015627 + + Maximum Tolerance Cnvgd? + Gradient 0.000405 0.000300 NO + Displacement 0.007237 0.001200 NO + Energy change 0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012260 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.7319256187 -1.0587385380 0.1754482273 + 2 O -1.1222234266 -0.0052310730 -0.4081056217 + 3 O -0.7411108626 1.0505730993 0.1778895298 + 4 C 1.4486279935 -0.6750883527 -0.0162741861 + 5 C 1.4433832482 0.6837278134 -0.0080254610 + 6 H 1.4902263559 -1.2314685714 -0.9458624871 + 7 H 1.5969200616 -1.2377727483 0.8973937092 + 8 H 1.5859112497 1.2361497554 0.9128059223 + 9 H 1.4818551751 1.2518638891 -0.9305587712 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 179.91621125 hartrees + There are 20 alpha and 20 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000174 hartrees + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + A cutoff of 1.0D-12 yielded 2473 shell pairs + There are 16169 function pairs ( 21109 Cartesian) + Smallest overlap matrix eigenvalue = 2.18E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.0106802532 3.33e-05 + 2 -304.0106865484 7.95e-06 + 3 -304.0106873445 4.49e-06 + 4 -304.0106874454 3.85e-06 + 5 -304.0106875323 1.53e-06 + 6 -304.0106875598 6.83e-07 + 7 -304.0106875759 3.63e-07 + 8 -304.0106875804 2.30e-07 + 9 -304.0106875811 1.03e-07 + 10 -304.0106875812 2.33e-08 + 11 -304.0106875812 5.39e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 78.48s wall 9.00s + SCF energy in the final basis set = -304.0106875812 + Total energy in the final basis set = -304.0106875812 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4465 -19.2997 -19.2996 -10.2991 -10.2984 -1.4595 -1.1848 -0.9262 + -0.8714 -0.7340 -0.6833 -0.6738 -0.6644 -0.6021 -0.5470 -0.4840 + -0.4440 -0.4383 -0.4244 -0.3641 + -- Virtual -- + -0.0526 0.0942 0.1343 0.1606 0.1620 0.2129 0.2187 0.2677 + 0.2836 0.2914 0.2946 0.3432 0.3762 0.3784 0.4615 0.4771 + 0.4963 0.5020 0.5202 0.5231 0.5432 0.5478 0.5857 0.5895 + 0.6045 0.6378 0.6450 0.6751 0.7239 0.7471 0.7943 0.8176 + 0.8245 0.9105 0.9189 0.9329 0.9950 1.0299 1.0803 1.1563 + 1.1772 1.2200 1.2848 1.3158 1.3299 1.4260 1.4582 1.5266 + 1.5467 1.5558 1.6081 1.6791 1.6945 1.7390 1.7822 1.8165 + 1.8305 1.8595 1.8990 1.9141 1.9893 1.9962 2.0682 2.0973 + 2.1557 2.1615 2.1896 2.2202 2.2393 2.3119 2.3774 2.4078 + 2.4294 2.4444 2.4573 2.5552 2.5622 2.5716 2.6281 2.6341 + 2.7044 2.7409 2.7767 2.7786 2.8291 2.9059 2.9171 2.9613 + 2.9652 3.0009 3.0132 3.0140 3.0641 3.1606 3.1614 3.1869 + 3.2421 3.2677 3.2919 3.2940 3.3760 3.4006 3.4668 3.5744 + 3.5905 3.6206 3.7994 3.8145 4.1892 4.2076 4.2613 4.2712 + 4.3771 4.4163 4.5246 4.6262 4.6290 4.6487 4.6678 4.7473 + 4.7821 4.8100 4.8658 5.0283 5.0394 5.2414 5.2423 5.2776 + 5.2811 5.3380 5.5017 5.5466 5.8165 6.0972 6.2971 6.3144 + 6.3615 6.4175 6.4399 6.4935 6.5001 6.5400 6.5577 6.5883 + 6.6517 6.6840 7.0678 7.1236 7.2407 7.2833 7.5275 7.6642 + 8.5351 8.9096 22.1439 22.6549 43.4371 43.7287 43.9924 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.193833 + 2 O 0.251907 + 3 O -0.194248 + 4 C -0.229570 + 5 C -0.228921 + 6 H 0.153195 + 7 H 0.144146 + 8 H 0.144023 + 9 H 0.153302 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.4852 Y 0.0046 Z -0.4471 + Tot 1.5511 + Quadrupole Moments (Debye-Ang) + XX -28.5072 XY 0.0048 YY -29.7638 + XZ 0.3922 YZ 0.0008 ZZ -27.8409 + Octopole Moments (Debye-Ang^2) + XXX -24.4704 XXY -0.0673 XYY -0.4355 + YYY 0.0967 XXZ 1.2605 XYZ 0.0041 + YYZ 0.8159 XZZ -3.3077 YZZ 0.0216 + ZZZ 0.6245 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.5420 XXXY -0.2570 XXYY -68.9832 + XYYY -0.1694 YYYY -155.1801 XXXZ -1.2376 + XXYZ -0.0666 XYYZ -0.5542 YYYZ -0.2406 + XXZZ -50.2205 XYZZ -0.0630 YYZZ -29.6446 + XZZZ -1.8690 YZZZ -0.1188 ZZZZ -45.0630 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000626 0.0001761 -0.0000288 -0.0000319 -0.0000050 0.0000355 + 2 0.0002985 -0.0001338 -0.0001588 0.0000198 -0.0000219 0.0000056 + 3 -0.0000495 0.0001879 -0.0000525 -0.0000096 0.0000181 -0.0000180 + 7 8 9 + 1 -0.0000550 -0.0000534 0.0000250 + 2 -0.0000066 -0.0000033 0.0000004 + 3 -0.0000475 -0.0000331 0.0000042 + Max gradient component = 2.985E-04 + RMS gradient = 9.076E-05 + Gradient time: CPU 21.82 s wall 2.74 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 9 79 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.982739 Powell 0.017261 Murtagh-Sargent + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Transition State + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.7319256187 -1.0587385380 0.1754482273 + 2 O -1.1222234266 -0.0052310730 -0.4081056217 + 3 O -0.7411108626 1.0505730993 0.1778895298 + 4 C 1.4486279935 -0.6750883527 -0.0162741861 + 5 C 1.4433832482 0.6837278134 -0.0080254610 + 6 H 1.4902263559 -1.2314685714 -0.9458624871 + 7 H 1.5969200616 -1.2377727483 0.8973937092 + 8 H 1.5859112497 1.2361497554 0.9128059223 + 9 H 1.4818551751 1.2518638891 -0.9305587712 + Point Group: c1 Number of degrees of freedom: 21 + + + Energy is -304.010687581 + + Hessian updated using Powell/Murtagh-Sargent update + Mixing factors: 0.943516 Powell 0.056484 Murtagh-Sargent + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.015841 0.004269 0.008860 0.012668 0.014195 0.017789 + 0.019093 0.022919 0.036303 0.047646 0.049743 0.053502 + 0.080670 0.211756 0.214479 0.336843 0.341438 0.359381 + 0.366147 0.372920 0.419703 + + Transition state search - taking P-RFO step + Searching for Lamda that Maximizes Along the Lowest mode + Value Taken Lamda = 0.00000003 + Searching for Lamda that Minimizes Along All other modes + Value Taken Lamda = -0.00000097 + Step Taken. Stepsize is 0.008836 + + Maximum Tolerance Cnvgd? + Gradient 0.000296 0.000300 YES + Displacement 0.004819 0.001200 NO + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + O ( 1) O ( 2) O ( 3) C ( 4) C ( 5) H ( 6) + O ( 2) 1.265996 + O ( 3) 2.109333 1.266238 + C ( 4) 2.222332 2.685427 2.794738 + C ( 5) 2.793174 2.686460 2.222871 1.358851 + H ( 6) 2.495022 2.935598 3.383696 1.084170 2.133005 + H ( 7) 2.444746 3.258409 3.349717 1.083233 2.129676 1.846352 + H ( 8) 3.344036 3.258808 2.447360 2.129523 1.083243 3.090784 + H ( 9) 3.385699 2.938447 2.492138 2.133112 1.084125 2.483394 + H ( 7) H ( 8) + H ( 8) 2.473995 + H ( 9) 3.090783 1.846366 + + Final energy is -304.010687581189 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 O -0.7319256187 -1.0587385380 0.1754482273 + 2 O -1.1222234266 -0.0052310730 -0.4081056217 + 3 O -0.7411108626 1.0505730993 0.1778895298 + 4 C 1.4486279935 -0.6750883527 -0.0162741861 + 5 C 1.4433832482 0.6837278134 -0.0080254610 + 6 H 1.4902263559 -1.2314685714 -0.9458624871 + 7 H 1.5969200616 -1.2377727483 0.8973937092 + 8 H 1.5859112497 1.2361497554 0.9128059223 + 9 H 1.4818551751 1.2518638891 -0.9305587712 + +Z-matrix Print: +$molecule +0 1 +O +O 1 1.265996 +O 1 1.266238 2 112.814836 +C 2 2.222332 1 96.838588 3 -60.870204 0 +H 4 1.083233 2 88.388811 1 150.828056 0 +H 4 1.084170 2 91.319326 1 -92.362375 0 +C 4 1.358851 2 99.690083 1 29.650000 0 +H 7 1.083243 4 120.971379 2 93.879581 0 +H 7 1.084125 4 121.247395 2 -97.595214 0 +$end + + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4465 -19.2997 -19.2996 -10.2991 -10.2984 -1.4595 -1.1848 -0.9262 + -0.8714 -0.7340 -0.6833 -0.6738 -0.6644 -0.6021 -0.5470 -0.4840 + -0.4440 -0.4383 -0.4244 -0.3641 + -- Virtual -- + -0.0526 0.0942 0.1343 0.1606 0.1620 0.2129 0.2187 0.2677 + 0.2836 0.2914 0.2946 0.3432 0.3762 0.3784 0.4615 0.4771 + 0.4963 0.5020 0.5202 0.5231 0.5432 0.5478 0.5857 0.5895 + 0.6045 0.6378 0.6450 0.6751 0.7239 0.7471 0.7943 0.8176 + 0.8245 0.9105 0.9189 0.9329 0.9950 1.0299 1.0803 1.1563 + 1.1772 1.2200 1.2848 1.3158 1.3299 1.4260 1.4582 1.5266 + 1.5467 1.5558 1.6081 1.6791 1.6945 1.7390 1.7822 1.8165 + 1.8305 1.8595 1.8990 1.9141 1.9893 1.9962 2.0682 2.0973 + 2.1557 2.1615 2.1896 2.2202 2.2393 2.3119 2.3774 2.4078 + 2.4294 2.4444 2.4573 2.5552 2.5622 2.5716 2.6281 2.6341 + 2.7044 2.7409 2.7767 2.7786 2.8291 2.9059 2.9171 2.9613 + 2.9652 3.0009 3.0132 3.0140 3.0641 3.1606 3.1614 3.1869 + 3.2421 3.2677 3.2919 3.2940 3.3760 3.4006 3.4668 3.5744 + 3.5905 3.6206 3.7994 3.8145 4.1892 4.2076 4.2613 4.2712 + 4.3771 4.4163 4.5246 4.6262 4.6290 4.6487 4.6678 4.7473 + 4.7821 4.8100 4.8658 5.0283 5.0394 5.2414 5.2423 5.2776 + 5.2811 5.3380 5.5017 5.5466 5.8165 6.0972 6.2971 6.3144 + 6.3615 6.4175 6.4399 6.4935 6.5001 6.5400 6.5577 6.5883 + 6.6517 6.6840 7.0678 7.1236 7.2407 7.2833 7.5275 7.6642 + 8.5351 8.9096 22.1439 22.6549 43.4371 43.7287 43.9924 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.193833 + 2 O 0.251907 + 3 O -0.194248 + 4 C -0.229570 + 5 C -0.228921 + 6 H 0.153195 + 7 H 0.144146 + 8 H 0.144023 + 9 H 0.153302 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.4852 Y 0.0046 Z -0.4471 + Tot 1.5511 + Quadrupole Moments (Debye-Ang) + XX -28.5072 XY 0.0048 YY -29.7638 + XZ 0.3922 YZ 0.0008 ZZ -27.8409 + Octopole Moments (Debye-Ang^2) + XXX -24.4704 XXY -0.0673 XYY -0.4355 + YYY 0.0967 XXZ 1.2605 XYZ 0.0041 + YYZ 0.8159 XZZ -3.3077 YZZ 0.0216 + ZZZ 0.6245 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.5420 XXXY -0.2570 XXYY -68.9832 + XYYY -0.1694 YYYY -155.1801 XXXZ -1.2376 + XXYZ -0.0666 XYYZ -0.5542 YYYZ -0.2406 + XXZZ -50.2205 XYZZ -0.0630 YYZZ -29.6446 + XZZZ -1.8690 YZZZ -0.1188 ZZZZ -45.0630 + ----------------------------------------------------------------- + Total job time: 90.71s(wall), 718.44s(cpu) + Wed May 7 07:31:20 2025 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +User input: 3 of 3 + + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.0 (devel), Q-Chem, Inc., Pleasanton, CA (2022) + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. 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Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, + J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, + J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, + Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, + E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, + F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, + P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, + W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, + N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, + Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.0.2 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Wed May 7 07:31:20 2025 + + Host: argon-itf-bx38-11.hpc +0 + + Scratch files written to /localscratch/Users/jonmarks/qchem10957// + Processing $rem in /Users/jonmarks/qchem/config/preferences: + Processing $rem in /Users/jonmarks/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +read +$end + +$rem +jobtype freq +method wB97x-v +basis def2-tzvp +scf_guess read +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -0.7976817282 -1.0544872340 0.2199550564 + 2 O -1.2025790590 -0.0013444030 -0.3542346172 + 3 O -0.7996920756 1.0548416945 0.2163024633 + 4 C 1.3770482764 -0.6789372616 -0.0413314339 + 5 C 1.3766350412 0.6799072009 -0.0370328366 + 6 H 1.3875436681 -1.2381682064 -0.9700802579 + 7 H 1.5520847834 -1.2394622729 0.8689252454 + 8 H 1.5498855553 1.2345179452 0.8771913434 + 9 H 1.3880089898 1.2452124390 -0.9620339280 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 179.91621125 hartrees + There are 20 alpha and 20 beta electrons + Requested basis set is def2-TZVP + There are 71 shells and 179 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + + Distance Matrix (Angstroms) + O ( 1) O ( 2) O ( 3) C ( 4) C ( 5) H ( 6) + O ( 2) 1.265996 + O ( 3) 2.109333 1.266238 + C ( 4) 2.222332 2.685427 2.794738 + C ( 5) 2.793174 2.686460 2.222871 1.358851 + H ( 6) 2.495022 2.935598 3.383696 1.084170 2.133005 + H ( 7) 2.444746 3.258409 3.349717 1.083233 2.129676 1.846352 + H ( 8) 3.344036 3.258808 2.447360 2.129523 1.083243 3.090784 + H ( 9) 3.385699 2.938447 2.492138 2.133112 1.084125 2.483394 + H ( 7) H ( 8) + H ( 8) 2.473995 + H ( 9) 3.090783 1.846366 + + A cutoff of 1.0D-12 yielded 2473 shell pairs + There are 16169 function pairs ( 21109 Cartesian) + Smallest overlap matrix eigenvalue = 2.18E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF + Correlation: 1.0000 wB97X-V + Using SG-2 standard quadrature grid + Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 + Grid used for NLC: SG-1 standard quadrature + using 8 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -304.0097122378 3.49e-04 + 2 -304.0105330711 9.19e-05 + 3 -304.0106525742 5.13e-05 + 4 -304.0106683215 3.96e-05 + 5 -304.0106811293 1.19e-05 + 6 -304.0106835803 1.12e-05 + 7 -304.0106861337 3.94e-06 + 8 -304.0106865561 1.93e-06 + 9 -304.0106866108 5.42e-07 + 10 -304.0106866157 2.02e-07 + 11 -304.0106866162 7.28e-08 + 12 -304.0106866162 3.24e-08 + 13 -304.0106866162 1.18e-08 + 14 -304.0106866162 4.00e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 101.04s wall 13.00s + SCF energy in the final basis set = -304.0106866162 + Total energy in the final basis set = -304.0106866162 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.4465 -19.2997 -19.2996 -10.2991 -10.2984 -1.4595 -1.1848 -0.9262 + -0.8714 -0.7340 -0.6833 -0.6738 -0.6644 -0.6021 -0.5470 -0.4840 + -0.4440 -0.4383 -0.4244 -0.3641 + -- Virtual -- + -0.0526 0.0942 0.1343 0.1606 0.1620 0.2129 0.2187 0.2677 + 0.2836 0.2914 0.2946 0.3432 0.3762 0.3784 0.4615 0.4771 + 0.4963 0.5020 0.5202 0.5231 0.5432 0.5478 0.5857 0.5894 + 0.6045 0.6378 0.6450 0.6751 0.7239 0.7471 0.7943 0.8176 + 0.8245 0.9105 0.9189 0.9329 0.9950 1.0299 1.0803 1.1563 + 1.1772 1.2200 1.2848 1.3158 1.3299 1.4260 1.4582 1.5266 + 1.5467 1.5558 1.6081 1.6791 1.6945 1.7390 1.7822 1.8165 + 1.8305 1.8595 1.8990 1.9141 1.9893 1.9962 2.0682 2.0973 + 2.1557 2.1615 2.1896 2.2202 2.2393 2.3119 2.3774 2.4078 + 2.4294 2.4444 2.4573 2.5552 2.5622 2.5716 2.6281 2.6341 + 2.7044 2.7409 2.7767 2.7786 2.8291 2.9059 2.9171 2.9613 + 2.9652 3.0009 3.0132 3.0140 3.0641 3.1606 3.1614 3.1869 + 3.2421 3.2677 3.2919 3.2939 3.3760 3.4006 3.4668 3.5744 + 3.5905 3.6206 3.7994 3.8145 4.1892 4.2076 4.2613 4.2712 + 4.3771 4.4163 4.5246 4.6262 4.6290 4.6487 4.6678 4.7473 + 4.7821 4.8100 4.8658 5.0283 5.0394 5.2414 5.2423 5.2776 + 5.2811 5.3380 5.5017 5.5466 5.8166 6.0972 6.2971 6.3144 + 6.3615 6.4175 6.4400 6.4935 6.5001 6.5400 6.5577 6.5883 + 6.6517 6.6840 7.0678 7.1236 7.2407 7.2833 7.5275 7.6642 + 8.5351 8.9096 22.1439 22.6549 43.4371 43.7287 43.9924 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 O -0.193857 + 2 O 0.251931 + 3 O -0.194269 + 4 C -0.229536 + 5 C -0.228898 + 6 H 0.153195 + 7 H 0.144133 + 8 H 0.144002 + 9 H 0.153300 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 1.4704 Y -0.0018 Z -0.4935 + Tot 1.5510 + Quadrupole Moments (Debye-Ang) + XX -28.6821 XY 0.0037 YY -29.7638 + XZ 0.4730 YZ 0.0043 ZZ -27.8844 + Octopole Moments (Debye-Ang^2) + XXX -18.4886 XXY -0.0169 XYY 1.6170 + YYY 0.0014 XXZ 1.2312 XYZ -0.0052 + YYZ 0.2813 XZZ -1.4659 YZZ -0.0028 + ZZZ -0.5994 + Hexadecapole Moments (Debye-Ang^3) + XXXX -281.5997 XXXY -0.0088 XXYY -69.0614 + XYYY 0.0017 YYYY -155.1803 XXXZ 2.3550 + XXYZ -0.0090 XYYZ 0.6554 YYYZ -0.0386 + XXZZ -49.9049 XYZZ 0.0031 YYZZ -29.6275 + XZZZ 1.3085 YZZZ 0.0160 ZZZZ -45.0237 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 30 0.0416636 + 2 0 30 0.0171085 + 3 0 30 0.0064183 + 4 0 30 0.0011305 + 5 0 30 0.0001957 + 6 14 16 0.0000324 + 7 28 2 0.0000041 + 8 30 0 0.0000004 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -59.8549576 0.0107724 0.5075321 + 2 0.0107724 -49.3112611 -0.0052751 + 3 0.5075321 -0.0052751 -30.2398589 + Calculating analytic Hessian of the SCF energy + + Direct stationary perturbation theory relativistic correction: + + rels = 0.108982086487 + relv = -0.467435357497 + rel2e = 0.000000000000 + E_rel = -0.358453271011 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: -306.50 127.87 263.80 + Force Cnst: 0.6388 0.0268 0.4209 + Red. Mass: 11.5421 2.7819 10.2658 + IR Active: YES YES YES + IR Intens: 96.015 0.467 11.290 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.369 -0.001 0.010 0.042 0.047 0.159 -0.472 -0.168 0.093 + O -0.100 -0.000 0.049 0.000 -0.057 0.000 -0.000 -0.029 0.000 + O -0.369 0.001 0.008 -0.040 0.047 -0.159 0.473 -0.168 -0.092 + C 0.528 0.066 -0.045 -0.014 -0.021 -0.195 0.138 0.208 -0.064 + C 0.527 -0.066 -0.042 0.013 -0.022 0.195 -0.139 0.207 0.063 + H 0.224 0.010 -0.020 -0.089 0.252 -0.361 0.108 0.292 -0.115 + H 0.149 0.007 -0.005 0.039 -0.295 -0.374 0.176 0.139 -0.115 + H 0.152 -0.010 -0.001 -0.041 -0.297 0.373 -0.177 0.138 0.113 + H 0.220 -0.006 -0.016 0.087 0.250 0.363 -0.109 0.291 0.114 + TransDip -0.314 -0.000 -0.005 0.001 -0.022 0.000 -0.000 0.108 -0.000 + + Mode: 4 5 6 + Frequency: 373.14 422.37 567.79 + Force Cnst: 0.2631 0.2188 0.3452 + Red. Mass: 3.2076 2.0821 1.8172 + IR Active: YES YES YES + IR Intens: 0.203 3.617 9.180 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.010 0.069 -0.006 -0.070 0.010 0.066 -0.049 0.020 0.079 + O -0.002 0.054 0.002 0.195 0.001 -0.116 0.158 -0.000 -0.061 + O -0.008 0.069 0.005 -0.070 -0.009 0.066 -0.049 -0.020 0.079 + C 0.280 -0.114 -0.011 -0.025 0.001 -0.003 -0.033 0.002 -0.062 + C -0.280 -0.114 0.010 -0.030 -0.004 -0.002 -0.032 -0.002 -0.062 + H 0.466 -0.109 -0.014 -0.524 -0.007 -0.001 0.440 0.006 -0.063 + H 0.414 -0.061 -0.000 0.424 -0.003 -0.089 -0.523 -0.001 0.026 + H -0.429 -0.062 0.003 0.417 0.002 -0.088 -0.521 -0.000 0.025 + H -0.448 -0.109 0.013 -0.533 0.004 -0.001 0.442 -0.005 -0.063 + TransDip 0.000 -0.014 0.000 -0.048 -0.000 -0.037 -0.088 -0.000 -0.041 + + Mode: 7 8 9 + Frequency: 785.99 832.51 967.07 + Force Cnst: 4.9951 0.4254 0.6391 + Red. Mass: 13.7235 1.0418 1.1598 + IR Active: YES YES YES + IR Intens: 10.883 0.536 228.040 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.093 0.514 0.177 -0.001 -0.002 -0.000 -0.019 -0.041 0.021 + O -0.322 -0.001 -0.362 -0.000 0.000 -0.000 -0.019 -0.000 -0.033 + O 0.095 -0.513 0.179 -0.001 0.002 -0.000 -0.019 0.041 0.021 + C 0.058 -0.017 0.007 0.002 -0.001 0.039 -0.045 -0.023 0.001 + C 0.058 0.017 0.007 0.001 0.000 0.039 -0.045 0.023 0.001 + H 0.140 0.002 -0.004 0.017 0.442 -0.233 0.492 0.036 -0.032 + H 0.233 -0.015 -0.023 -0.020 -0.441 -0.232 0.492 0.072 -0.041 + H 0.233 0.014 -0.022 -0.021 0.442 -0.229 0.489 -0.071 -0.040 + H 0.140 -0.001 -0.003 0.017 -0.441 -0.235 0.498 -0.035 -0.031 + TransDip 0.083 -0.000 -0.065 0.015 0.000 -0.018 0.483 0.000 -0.026 + + Mode: 10 11 12 + Frequency: 1019.86 1037.82 1205.87 + Force Cnst: 0.8448 0.6496 5.6822 + Red. Mass: 1.3785 1.0236 6.6324 + IR Active: YES YES YES + IR Intens: 0.404 0.004 100.970 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.008 -0.003 0.003 -0.002 0.004 0.006 -0.071 0.246 -0.168 + O 0.000 0.007 -0.000 0.000 -0.010 0.000 0.208 0.007 0.323 + O 0.008 -0.003 -0.003 0.002 0.004 -0.006 -0.073 -0.253 -0.171 + C -0.128 -0.013 0.013 0.002 0.002 -0.024 -0.088 0.127 0.014 + C 0.128 -0.013 -0.013 -0.003 0.001 0.024 -0.088 -0.127 0.014 + H 0.519 0.086 -0.042 0.471 0.010 -0.026 0.234 0.265 -0.057 + H 0.448 0.061 -0.049 -0.521 -0.003 0.070 0.313 0.281 0.022 + H -0.447 0.060 0.049 0.525 -0.003 -0.070 0.308 -0.275 0.020 + H -0.517 0.085 0.042 -0.467 0.008 0.025 0.240 -0.271 -0.060 + TransDip 0.001 0.020 -0.000 -0.000 -0.002 0.000 -0.321 0.004 0.023 + + Mode: 13 14 15 + Frequency: 1240.95 1245.64 1342.15 + Force Cnst: 3.6669 1.8900 1.6989 + Red. Mass: 4.0415 2.0674 1.6007 + IR Active: YES YES YES + IR Intens: 63.412 27.484 2.316 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.064 -0.159 0.089 0.031 -0.075 0.041 0.022 -0.037 0.028 + O -0.002 0.319 -0.003 -0.001 0.153 -0.001 -0.035 0.000 -0.055 + O -0.062 -0.155 -0.086 -0.031 -0.074 -0.040 0.022 0.037 0.028 + C -0.005 -0.003 -0.138 0.021 -0.001 0.144 0.003 0.143 0.000 + C 0.007 -0.001 0.138 -0.021 0.001 -0.144 0.003 -0.143 -0.001 + H 0.005 -0.436 0.129 0.027 0.441 -0.126 -0.068 0.456 -0.165 + H 0.022 0.416 0.117 -0.080 -0.474 -0.131 -0.039 0.451 0.173 + H -0.027 0.422 -0.115 0.079 -0.471 0.127 -0.039 -0.454 0.171 + H -0.009 -0.430 -0.130 -0.028 0.443 0.130 -0.067 -0.454 -0.168 + TransDip 0.004 0.255 -0.001 0.001 0.168 -0.001 -0.049 0.000 -0.001 + + Mode: 16 17 18 + Frequency: 1478.89 1614.02 3175.31 + Force Cnst: 1.4323 3.2568 6.2296 + Red. Mass: 1.1115 2.1219 1.0487 + IR Active: YES YES YES + IR Intens: 9.557 21.716 2.758 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.001 -0.001 0.001 -0.013 0.016 -0.011 -0.000 0.000 -0.000 + O -0.000 0.003 -0.000 0.014 0.000 0.023 0.000 -0.000 0.000 + O -0.001 -0.001 -0.001 -0.013 -0.016 -0.011 0.000 0.000 0.000 + C 0.007 -0.068 0.001 0.019 -0.222 -0.002 0.007 -0.043 -0.005 + C -0.007 -0.068 -0.001 0.019 0.222 -0.000 -0.007 -0.042 0.004 + H -0.088 0.410 -0.278 -0.099 0.314 -0.344 -0.001 0.268 0.459 + H -0.025 0.400 0.285 -0.030 0.310 0.354 -0.073 0.238 -0.403 + H 0.025 0.402 -0.282 -0.030 -0.313 0.352 0.072 0.232 0.399 + H 0.087 0.408 0.280 -0.099 -0.312 -0.346 0.002 0.266 -0.449 + TransDip 0.000 0.099 0.000 0.149 0.000 0.002 0.001 -0.053 -0.001 + + Mode: 19 20 21 + Frequency: 3186.67 3259.94 3283.25 + Force Cnst: 6.3828 6.9970 7.1078 + Red. Mass: 1.0668 1.1175 1.1191 + IR Active: YES YES YES + IR Intens: 10.909 0.005 3.810 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.001 0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 + O 0.001 0.000 0.001 0.000 -0.000 0.000 0.000 0.000 0.000 + O -0.001 -0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 + C 0.007 -0.051 -0.004 -0.007 0.003 -0.070 -0.007 0.002 -0.071 + C 0.008 0.051 -0.003 0.007 0.002 0.070 -0.007 -0.002 -0.071 + H -0.003 0.261 0.444 -0.002 0.243 0.399 -0.001 0.247 0.403 + H -0.075 0.239 -0.401 0.082 -0.276 0.444 0.080 -0.271 0.434 + H -0.076 -0.241 -0.411 -0.081 -0.270 -0.442 0.079 0.270 0.438 + H -0.003 -0.268 0.449 0.003 0.245 -0.396 -0.002 -0.252 0.405 + TransDip 0.104 0.000 -0.018 -0.000 0.002 -0.000 -0.009 -0.000 -0.062 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 1 Imaginary Frequencies + Zero point vibrational energy: 39.214 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element O Has Mass 15.99491 + Atom 4 Element C Has Mass 12.00000 + Atom 5 Element C Has Mass 12.00000 + Atom 6 Element H Has Mass 1.00783 + Atom 7 Element H Has Mass 1.00783 + Atom 8 Element H Has Mass 1.00783 + Atom 9 Element H Has Mass 1.00783 + Molecular Mass: 76.016050 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 213.68187 372.47555 536.28119 + X 1.00000 0.00000 0.00014 + Y -0.00000 1.00000 0.00020 + Z -0.00014 -0.00020 1.00000 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 40.642 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 38.900 cal/mol.K + Rotational Entropy: 25.260 cal/mol.K + Vibrational Entropy: 7.901 cal/mol.K + + Total Enthalpy: 43.012 kcal/mol + Total Entropy: 72.061 cal/mol.K + Total job time: 324.87s(wall), 2597.05s(cpu) + Wed May 7 07:36:45 2025 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + From 055509680363c9dec50b249e2121835e9805ebff Mon Sep 17 00:00:00 2001 From: Jonah Marks Date: Wed, 13 May 2026 15:28:08 +0200 Subject: [PATCH 7/8] Revert "fix merge conflict due to output files" This reverts commit cca7bad038f485dfd93745bc5ea9b59f8e63e52d. --- .DS_Store | Bin 6148 -> 0 bytes docs/.DS_Store | Bin 6148 -> 0 bytes .../fsm.out | 1929 ------------ .../ngrad.txt | 1 - .../vfile_01.xyz | 72 - .../vfile_02.xyz | 108 - .../vfile_03.xyz | 144 - .../vfile_04.xyz | 180 -- .../vfile_05.xyz | 216 -- .../vfile_06.xyz | 252 -- .../vfile_07.xyz | 288 -- .../vfile_08.xyz | 324 -- .../vfile_09.xyz | 342 --- ts_opt.qcin.out | 2700 ----------------- 14 files changed, 6556 deletions(-) delete mode 100644 .DS_Store delete mode 100644 docs/.DS_Store delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/fsm.out delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_01.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_02.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_03.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_04.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_05.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_06.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_07.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_08.xyz delete mode 100644 examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_09.xyz delete mode 100644 ts_opt.qcin.out diff --git a/.DS_Store b/.DS_Store deleted file mode 100644 index 0df17390138ab6abb063d1f59914f3ff3c4d52b3..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHK%Wl&^6upzA)TRPu0a7U{NDj019>-fvMw(VuygDNM6G~ z@C$7D68?o1oI5kEY`1J7LUW}%XCC+5nK{aMGDIZ$i|95{n}{4ZW9u@C3yjCv&soFt zFi&ufqePCwM22W{LTgq5tH5R}z-PBb5lI?TRy)5380-8}rZ#aF7cR4zIp^QQSrTV? zxBEjhnysx%+m7SxIIsP8a_Q$mzR3E){3W-ZNtuMF^&os6PnM(hwL_WaL7YzJiV#N= zguHqYr;%LtN~(_=cKLmJXk z@@ZIAQQW9SyT}?Ne@q=@XWdU~3|?C~|5Y$P!RLs6kM)cx2RBD+N=c3Tv&MDl80$Kq z0X+eBz=*1h2JgB&Taz-(G_FP=1JT#gZ($4bLm8A8sZ)*w(b`5TV9tiKvyrQ_i?Rw> z1^%T1{C)7?j6H*eM)m1Hp`HN17P^(8uKxN1J?;SZ3>F&E0~4AG)Kp=f7{a_9gr;M> zXW|QunodH^j67y$VO}W0JUoP_!b$Wr+R`du6{srE)Xg^E|HD7O|Enb1vI-GwVcXhs^p@p#5|o-I2D05zPXcL96=(5Qqx4~yRjwUe$$&v`Zx z759-oFU)yTm}DhZ9RDT*w07%|zyxwApu2vwC7z(}|6t+icOsK%edSjAYjRcObu$=z zQ@yqR`o^Z#dP|>0@69x7;$~70<`d5u z6z)xyZHG7T8I8^teT=HIFy%Y+Qig^x#Bd22>?1!hG@ZRo+_CJYDz z{}ltOe;geT@sr%$y7F;!*9NF>QAsGSwfHLq4ZeyomagI*R2K9HWFUqPTZ`yHkskr3 LK?-5uuQKox_MVNZ diff --git a/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/fsm.out b/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/fsm.out deleted file mode 100644 index 380db2c..0000000 --- a/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/fsm.out +++ /dev/null @@ -1,1929 +0,0 @@ - ====================================================================== - ML-FSM: Machine Learning Freezing String Method - Version 1.0.1 - ====================================================================== - - Developed and maintained by: - The Gomes Research Group - University of Iowa, Department of Chemical and Biochemical Engineering - - Contributors: Jonah Marks, Jonathon Vandezande, Joe Gomes - - Date/Time: 2026-04-18 21:35:55 - - ====================================================================== - INPUT PARAMETERS - ====================================================================== - - Optimization coordinates : cart - Interpolation method : ric - Optimizer : L-BFGS-B - Max optimizer iterations : 2 - Max line search iterations : 3 - Max displacement (dmax) : 0.0500 Å - Target node count : 18 - Interpolation points : 50 - Step size : derived from target node count - - ====================================================================== - MOLECULAR SYSTEM - ====================================================================== - - Formula : C6H10 - Atoms : 16 - Charge : 0 - Multiplicity : 1 - Fixed atoms : None - - ====================================================================== - CALCULATOR - ====================================================================== - - Calculator : EMT - Asap cutoff : False - - ====================================================================== - INITIAL STRUCTURES - ====================================================================== - - Reactant (Angstroms) - ---------------------------------------------------------------------- - - Sym X Y Z - C -0.616734 -1.522943 0.405340 - C -1.503453 1.396619 0.551290 - C -1.760885 0.527729 -0.427234 - C -1.552531 -0.929363 -0.337191 - C 2.841159 -0.318284 0.009372 - C 2.186082 0.798418 -0.286425 - H -2.166553 0.897657 -1.368945 - H -2.214962 -1.545682 -0.944647 - H -0.530938 -2.605415 0.443404 - H -1.656476 2.464239 0.420436 - H 0.096111 -0.947440 0.992433 - H -1.141043 1.065431 1.522136 - H 2.371499 -1.295017 -0.084528 - H 1.154099 0.784012 -0.630692 - H 3.871394 -0.306654 0.357751 - H 2.655052 1.775804 -0.198255 - - Product (Angstroms) - ---------------------------------------------------------------------- - - Sym X Y Z - C 0.258603 -1.481578 -0.054156 - C -0.287461 1.459471 0.101650 - C -1.373356 0.414720 0.051356 - C -1.129062 -0.892570 -0.035095 - C 1.314656 -0.461931 0.380076 - C 1.073582 0.885399 -0.299654 - H -2.403642 0.767193 0.086505 - H -1.963658 -1.590669 -0.090338 - H 0.483343 -1.852163 -1.065527 - H -0.553674 2.299545 -0.553031 - H 0.292484 -2.363533 0.598716 - H -0.232271 1.880556 1.116994 - H 2.319139 -0.839525 0.155500 - H 1.101811 0.748434 -1.389418 - H 1.260251 -0.328891 1.469300 - H 1.871074 1.594655 -0.048633 - - ====================================================================== - PATH INITIALIZATION - ====================================================================== - - Total path distance : 5.6933 Å - Step size : 0.3163 Å - Target node count : 18 - - Internal coordinate set : 113 coordinates - Stretches : 37 - Bends : 32 - Torsions : 38 - Out-of-plane bends : 6 - - ====================================================================== - ITERATION 1 - ====================================================================== - - Frontier distance : 5.6933 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.616734 -1.522943 0.405340 - C -1.503453 1.396619 0.551290 - C -1.760885 0.527729 -0.427234 - C -1.552531 -0.929363 -0.337191 - C 2.841159 -0.318284 0.009372 - C 2.186082 0.798418 -0.286425 - H -2.166553 0.897657 -1.368945 - H -2.214962 -1.545682 -0.944647 - H -0.530938 -2.605415 0.443404 - H -1.656476 2.464239 0.420436 - H 0.096111 -0.947440 0.992433 - H -1.141043 1.065431 1.522136 - H 2.371499 -1.295017 -0.084528 - H 1.154099 0.784012 -0.630692 - H 3.871394 -0.306654 0.357751 - H 2.655052 1.775804 -0.198255 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3307 Å from frontier node): - - Sym X Y Z - C -0.567001 -1.539050 0.359134 - C -1.421582 1.416975 0.532369 - C -1.753698 0.514338 -0.399038 - C -1.537111 -0.927469 -0.325441 - C 2.771394 -0.309234 0.049383 - C 2.134213 0.804864 -0.284843 - H -2.244304 0.881924 -1.296180 - H -2.223332 -1.545432 -0.887116 - H -0.478013 -2.621674 0.311703 - H -1.574418 2.475322 0.351297 - H 0.096431 -1.012421 1.019498 - H -1.076754 1.133196 1.516556 - H 2.367338 -1.285010 -0.092980 - H 1.140573 0.780095 -0.693266 - H 3.785806 -0.289401 0.465412 - H 2.612276 1.762091 -0.202243 - - Current Product Frontier Node: - - Sym X Y Z - C 0.258603 -1.481578 -0.054156 - C -0.287461 1.459471 0.101650 - C -1.373356 0.414720 0.051356 - C -1.129062 -0.892570 -0.035095 - C 1.314656 -0.461931 0.380076 - C 1.073582 0.885399 -0.299654 - H -2.403642 0.767193 0.086505 - H -1.963658 -1.590669 -0.090338 - H 0.483343 -1.852163 -1.065527 - H -0.553674 2.299545 -0.553031 - H 0.292484 -2.363533 0.598716 - H -0.232271 1.880556 1.116994 - H 2.319139 -0.839525 0.155500 - H 1.101811 0.748434 -1.389418 - H 1.260251 -0.328891 1.469300 - H 1.871074 1.594655 -0.048633 - - Interpolating... - - Product-side interpolated structure (actual step: 0.3399 Å from frontier node): - - Sym X Y Z - C 0.183903 -1.506059 -0.001305 - C -0.322873 1.479505 0.098083 - C -1.396214 0.439411 0.053600 - C -1.176722 -0.878135 0.005895 - C 1.408061 -0.431622 0.370448 - C 1.144060 0.853176 -0.343823 - H -2.418800 0.805166 0.040826 - H -2.031510 -1.550059 -0.040379 - H 0.364536 -1.976604 -0.977773 - H -0.588599 2.314291 -0.563357 - H 0.250689 -2.275556 0.736517 - H -0.208198 1.888002 1.100536 - H 2.327642 -0.907729 0.067303 - H 1.070312 0.675381 -1.416576 - H 1.482988 -0.264459 1.458824 - H 1.942543 1.574405 -0.164576 - - Optimizing... - - r[0] (endpoint): energy = +6.189448 eV - - Sym X Y Z - C -0.616734 -1.522943 0.405340 - C -1.503453 1.396619 0.551290 - C -1.760885 0.527729 -0.427234 - C -1.552531 -0.929363 -0.337191 - C 2.841159 -0.318284 0.009372 - C 2.186082 0.798418 -0.286425 - H -2.166553 0.897657 -1.368945 - H -2.214962 -1.545682 -0.944647 - H -0.530938 -2.605415 0.443404 - H -1.656476 2.464239 0.420436 - H 0.096111 -0.947440 0.992433 - H -1.141043 1.065431 1.522136 - H 2.371499 -1.295017 -0.084528 - H 1.154099 0.784012 -0.630692 - H 3.871394 -0.306654 0.357751 - H 2.655052 1.775804 -0.198255 - - r[1] (optimized): energy = +3.906874 eV nfev = 3 (nit = 2, nls = 1) - - Sym X Y Z - C -0.617001 -1.489050 0.309134 - C -1.471582 1.366975 0.482369 - C -1.703698 0.481176 -0.349038 - C -1.487111 -0.884086 -0.275441 - C 2.721394 -0.259234 -0.000617 - C 2.184213 0.754864 -0.234843 - H -2.288675 0.926871 -1.336332 - H -2.265158 -1.588112 -0.929472 - H -0.429537 -2.671340 0.261703 - H -1.624418 2.525322 0.301297 - H 0.146431 -0.962421 1.069498 - H -1.028096 1.085037 1.564518 - H 2.317338 -1.335010 -0.142980 - H 1.090573 0.744602 -0.743266 - H 3.825416 -0.239401 0.510662 - H 2.662276 1.812091 -0.152243 - - p[0] (endpoint): energy = +5.754913 eV - - Sym X Y Z - C 0.258603 -1.481578 -0.054156 - C -0.287461 1.459471 0.101650 - C -1.373356 0.414720 0.051356 - C -1.129062 -0.892570 -0.035095 - C 1.314656 -0.461931 0.380076 - C 1.073582 0.885399 -0.299654 - H -2.403642 0.767193 0.086505 - H -1.963658 -1.590669 -0.090338 - H 0.483343 -1.852163 -1.065527 - H -0.553674 2.299545 -0.553031 - H 0.292484 -2.363533 0.598716 - H -0.232271 1.880556 1.116994 - H 2.319139 -0.839525 0.155500 - H 1.101811 0.748434 -1.389418 - H 1.260251 -0.328891 1.469300 - H 1.871074 1.594655 -0.048633 - - p[1] (optimized): energy = +4.026681 eV nfev = 3 (nit = 2, nls = 1) - - Sym X Y Z - C 0.133903 -1.456059 -0.008842 - C -0.298823 1.429505 0.052025 - C -1.346214 0.389411 0.006035 - C -1.126722 -0.828135 0.049545 - C 1.358061 -0.381622 0.320448 - C 1.094060 0.803176 -0.293823 - H -2.468800 0.853343 -0.009174 - H -2.076682 -1.594000 -0.090379 - H 0.410777 -2.026604 -1.026326 - H -0.638599 2.364291 -0.610942 - H 0.298942 -2.324656 0.786517 - H -0.162246 1.931472 1.144721 - H 2.375244 -0.956934 0.017303 - H 1.020312 0.625381 -1.466576 - H 1.532988 -0.214459 1.505297 - H 1.987039 1.617572 -0.117488 - - ---------------------------------------------------------------------- - Iteration 1 energy summary (frontier distance = 4.9100 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +2.2826 - 2 r +3.906874 +0.0000 - 3 p +4.026681 +0.1198 - 4 pP +5.754913 +1.8480 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 2 - ====================================================================== - - Frontier distance : 4.9100 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.617001 -1.489050 0.309134 - C -1.471582 1.366975 0.482369 - C -1.703698 0.481176 -0.349038 - C -1.487111 -0.884086 -0.275441 - C 2.721394 -0.259234 -0.000617 - C 2.184213 0.754864 -0.234843 - H -2.288675 0.926871 -1.336332 - H -2.265158 -1.588112 -0.929472 - H -0.429537 -2.671340 0.261703 - H -1.624418 2.525322 0.301297 - H 0.146431 -0.962421 1.069498 - H -1.028096 1.085037 1.564518 - H 2.317338 -1.335010 -0.142980 - H 1.090573 0.744602 -0.743266 - H 3.825416 -0.239401 0.510662 - H 2.662276 1.812091 -0.152243 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3014 Å from frontier node): - - Sym X Y Z - C -0.571257 -1.501389 0.276517 - C -1.401675 1.393263 0.469368 - C -1.693080 0.473347 -0.330023 - C -1.467847 -0.878667 -0.261909 - C 2.654041 -0.257637 0.033261 - C 2.124552 0.761951 -0.230252 - H -2.352225 0.903862 -1.277446 - H -2.251570 -1.584215 -0.880445 - H -0.384485 -2.680160 0.144968 - H -1.559822 2.538603 0.239129 - H 0.152550 -1.038202 1.096638 - H -0.970607 1.160831 1.567858 - H 2.322035 -1.342313 -0.160518 - H 1.077154 0.742055 -0.792671 - H 3.736697 -0.231940 0.600918 - H 2.617906 1.808894 -0.160442 - - Current Product Frontier Node: - - Sym X Y Z - C 0.133903 -1.456059 -0.008842 - C -0.298823 1.429505 0.052025 - C -1.346214 0.389411 0.006035 - C -1.126722 -0.828135 0.049545 - C 1.358061 -0.381622 0.320448 - C 1.094060 0.803176 -0.293823 - H -2.468800 0.853343 -0.009174 - H -2.076682 -1.594000 -0.090379 - H 0.410777 -2.026604 -1.026326 - H -0.638599 2.364291 -0.610942 - H 0.298942 -2.324656 0.786517 - H -0.162246 1.931472 1.144721 - H 2.375244 -0.956934 0.017303 - H 1.020312 0.625381 -1.466576 - H 1.532988 -0.214459 1.505297 - H 1.987039 1.617572 -0.117488 - - Interpolating... - - Product-side interpolated structure (actual step: 0.3114 Å from frontier node): - - Sym X Y Z - C 0.090110 -1.470276 -0.007236 - C -0.370298 1.450314 0.097022 - C -1.377539 0.393685 0.003763 - C -1.151275 -0.830199 0.036721 - C 1.444146 -0.351982 0.317611 - C 1.150681 0.807974 -0.280109 - H -2.506355 0.837001 -0.063596 - H -2.090995 -1.590241 -0.128691 - H 0.346787 -2.095832 -1.000366 - H -0.708726 2.395250 -0.548266 - H 0.287055 -2.256187 0.832591 - H -0.194073 1.901954 1.196975 - H 2.384215 -1.004381 -0.049874 - H 1.004531 0.634801 -1.437335 - H 1.708452 -0.196833 1.492976 - H 2.015649 1.643237 -0.127235 - - Optimizing... - - r[2] (optimized): energy = +3.313386 eV nfev = 3 (nit = 2, nls = 1) - - Sym X Y Z - C -0.609061 -1.451389 0.247336 - C -1.451675 1.344826 0.419368 - C -1.643080 0.523347 -0.280023 - C -1.417847 -0.898136 -0.211909 - C 2.604041 -0.207637 -0.016739 - C 2.158298 0.711951 -0.197175 - H -2.320775 0.868698 -1.248470 - H -2.230588 -1.579526 -0.850130 - H -0.374665 -2.630160 0.106420 - H -1.547470 2.554391 0.203972 - H 0.170727 -1.009355 1.111886 - H -0.965539 1.199051 1.528701 - H 2.284363 -1.375192 -0.198025 - H 1.063668 0.729459 -0.815524 - H 3.686697 -0.216151 0.550918 - H 2.653278 1.838660 -0.128863 - - p[2] (optimized): energy = +3.590021 eV nfev = 3 (nit = 2, nls = 1) - - Sym X Y Z - C 0.040110 -1.420276 -0.015963 - C -0.420298 1.400314 0.047022 - C -1.327539 0.362855 0.045710 - C -1.101275 -0.780199 -0.008886 - C 1.394146 -0.301982 0.267611 - C 1.100681 0.757974 -0.230109 - H -2.479206 0.787001 -0.113596 - H -2.054809 -1.546531 -0.178691 - H 0.302208 -2.145832 -0.960091 - H -0.758726 2.412994 -0.498266 - H 0.322171 -2.271677 0.853468 - H -0.244073 1.856667 1.154794 - H 2.334215 -1.036982 -0.089413 - H 0.960682 0.590904 -1.469059 - H 1.758452 -0.190896 1.442976 - H 1.974067 1.600474 -0.150188 - - ---------------------------------------------------------------------- - Iteration 2 energy summary (frontier distance = 4.2334 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +2.8761 - 2 r +3.906874 +0.5935 - 3 r +3.313386 +0.0000 - 4 p +3.590021 +0.2766 - 5 p +4.026681 +0.7133 - 6 pP +5.754913 +2.4415 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 3 - ====================================================================== - - Frontier distance : 4.2334 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.609061 -1.451389 0.247336 - C -1.451675 1.344826 0.419368 - C -1.643080 0.523347 -0.280023 - C -1.417847 -0.898136 -0.211909 - C 2.604041 -0.207637 -0.016739 - C 2.158298 0.711951 -0.197175 - H -2.320775 0.868698 -1.248470 - H -2.230588 -1.579526 -0.850130 - H -0.374665 -2.630160 0.106420 - H -1.547470 2.554391 0.203972 - H 0.170727 -1.009355 1.111886 - H -0.965539 1.199051 1.528701 - H 2.284363 -1.375192 -0.198025 - H 1.063668 0.729459 -0.815524 - H 3.686697 -0.216151 0.550918 - H 2.653278 1.838660 -0.128863 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3409 Å from frontier node): - - Sym X Y Z - C -0.556310 -1.459721 0.213222 - C -1.367590 1.373717 0.406729 - C -1.625023 0.508966 -0.260467 - C -1.389261 -0.888273 -0.204274 - C 2.522961 -0.206437 0.021676 - C 2.081933 0.721180 -0.189634 - H -2.377949 0.841905 -1.176952 - H -2.212030 -1.573214 -0.796910 - H -0.328046 -2.629099 -0.013151 - H -1.479579 2.569759 0.141721 - H 0.177493 -1.104822 1.136514 - H -0.896107 1.279372 1.526152 - H 2.289577 -1.377599 -0.214500 - H 1.048874 0.724466 -0.874555 - H 3.579934 -0.209156 0.651079 - H 2.591496 1.831793 -0.144905 - - Current Product Frontier Node: - - Sym X Y Z - C 0.040110 -1.420276 -0.015963 - C -0.420298 1.400314 0.047022 - C -1.327539 0.362855 0.045710 - C -1.101275 -0.780199 -0.008886 - C 1.394146 -0.301982 0.267611 - C 1.100681 0.757974 -0.230109 - H -2.479206 0.787001 -0.113596 - H -2.054809 -1.546531 -0.178691 - H 0.302208 -2.145832 -0.960091 - H -0.758726 2.412994 -0.498266 - H 0.322171 -2.271677 0.853468 - H -0.244073 1.856667 1.154794 - H 2.334215 -1.036982 -0.089413 - H 0.960682 0.590904 -1.469059 - H 1.758452 -0.190896 1.442976 - H 1.974067 1.600474 -0.150188 - - Interpolating... - - Product-side interpolated structure (actual step: 0.2748 Å from frontier node): - - Sym X Y Z - C 0.016602 -1.414392 -0.000718 - C -0.463153 1.437675 0.081002 - C -1.338177 0.394371 0.032236 - C -1.103894 -0.765204 -0.013167 - C 1.491383 -0.266205 0.270377 - C 1.179978 0.774676 -0.216619 - H -2.488965 0.800064 -0.171799 - H -2.050974 -1.523786 -0.196668 - H 0.262065 -2.186152 -0.913394 - H -0.796753 2.461049 -0.457998 - H 0.321976 -2.185670 0.909763 - H -0.249129 1.858192 1.191359 - H 2.353719 -1.068803 -0.126018 - H 0.975423 0.609038 -1.437471 - H 1.923979 -0.160817 1.426130 - H 2.026292 1.638801 -0.155272 - - Optimizing... - - r[3] (optimized): energy = +3.215464 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.582477 -1.434915 0.189883 - C -1.391956 1.345880 0.374883 - C -1.597964 0.536995 -0.227776 - C -1.380906 -0.895795 -0.192785 - C 2.506135 -0.187034 0.003187 - C 2.095421 0.700855 -0.171296 - H -2.374843 0.839755 -1.156124 - H -2.212924 -1.579374 -0.803625 - H -0.335960 -2.607391 -0.020196 - H -1.458604 2.539621 0.163805 - H 0.155397 -1.125259 1.113300 - H -0.917756 1.287239 1.502606 - H 2.298196 -1.359964 -0.199115 - H 1.073673 0.708372 -0.850299 - H 3.555574 -0.197716 0.628010 - H 2.572881 1.814859 -0.149605 - - p[3] (optimized): energy = +3.129160 eV nfev = 3 (nit = 2, nls = 1) - - Sym X Y Z - C -0.033398 -1.364392 0.021682 - C -0.513153 1.387675 0.045088 - C -1.288177 0.444371 0.009731 - C -1.053894 -0.815204 0.008342 - C 1.441383 -0.216205 0.220377 - C 1.163624 0.724676 -0.166619 - H -2.453216 0.758151 -0.196683 - H -2.050997 -1.522568 -0.228233 - H 0.212065 -2.136152 -0.863394 - H -0.802862 2.446396 -0.424787 - H 0.285212 -2.156516 0.883513 - H -0.276279 1.816133 1.156672 - H 2.304608 -1.022108 -0.081184 - H 1.006475 0.623925 -1.395201 - H 1.881451 -0.174273 1.376130 - H 2.029426 1.616573 -0.153626 - - ---------------------------------------------------------------------- - Iteration 3 energy summary (frontier distance = 3.6019 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +3.0603 - 2 r +3.906874 +0.7777 - 3 r +3.313386 +0.1842 - 4 r +3.215464 +0.0863 - 5 p +3.129160 +0.0000 - 6 p +3.590021 +0.4609 - 7 p +4.026681 +0.8975 - 8 pP +5.754913 +2.6258 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 4 - ====================================================================== - - Frontier distance : 3.6019 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.582477 -1.434915 0.189883 - C -1.391956 1.345880 0.374883 - C -1.597964 0.536995 -0.227776 - C -1.380906 -0.895795 -0.192785 - C 2.506135 -0.187034 0.003187 - C 2.095421 0.700855 -0.171296 - H -2.374843 0.839755 -1.156124 - H -2.212924 -1.579374 -0.803625 - H -0.335960 -2.607391 -0.020196 - H -1.458604 2.539621 0.163805 - H 0.155397 -1.125259 1.113300 - H -0.917756 1.287239 1.502606 - H 2.298196 -1.359964 -0.199115 - H 1.073673 0.708372 -0.850299 - H 3.555574 -0.197716 0.628010 - H 2.572881 1.814859 -0.149605 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.2887 Å from frontier node): - - Sym X Y Z - C -0.536766 -1.439221 0.165773 - C -1.318846 1.364354 0.360554 - C -1.577473 0.526324 -0.211698 - C -1.357861 -0.891384 -0.183886 - C 2.434350 -0.182164 0.034633 - C 2.029448 0.705773 -0.162506 - H -2.414373 0.817162 -1.087626 - H -2.214599 -1.571582 -0.764779 - H -0.293745 -2.597156 -0.115282 - H -1.403209 2.548084 0.111276 - H 0.163907 -1.209045 1.126848 - H -0.853842 1.348917 1.492222 - H 2.303287 -1.353906 -0.209261 - H 1.062855 0.702160 -0.901242 - H 3.457566 -0.190079 0.711740 - H 2.523188 1.807885 -0.161911 - - Current Product Frontier Node: - - Sym X Y Z - C -0.033398 -1.364392 0.021682 - C -0.513153 1.387675 0.045088 - C -1.288177 0.444371 0.009731 - C -1.053894 -0.815204 0.008342 - C 1.441383 -0.216205 0.220377 - C 1.163624 0.724676 -0.166619 - H -2.453216 0.758151 -0.196683 - H -2.050997 -1.522568 -0.228233 - H 0.212065 -2.136152 -0.863394 - H -0.802862 2.446396 -0.424787 - H 0.285212 -2.156516 0.883513 - H -0.276279 1.816133 1.156672 - H 2.304608 -1.022108 -0.081184 - H 1.006475 0.623925 -1.395201 - H 1.881451 -0.174273 1.376130 - H 2.029426 1.616573 -0.153626 - - Interpolating... - - Product-side interpolated structure (actual step: 0.3150 Å from frontier node): - - Sym X Y Z - C -0.066475 -1.381653 0.021824 - C -0.572813 1.400447 0.084703 - C -1.311035 0.449899 -0.008454 - C -1.074030 -0.822731 -0.010913 - C 1.549212 -0.203983 0.212112 - C 1.250507 0.723695 -0.158383 - H -2.471131 0.750658 -0.266782 - H -2.068915 -1.522297 -0.275066 - H 0.167122 -2.196762 -0.830690 - H -0.854899 2.470931 -0.371305 - H 0.283088 -2.088548 0.922874 - H -0.297464 1.783703 1.201139 - H 2.321882 -1.076545 -0.132781 - H 1.010947 0.629119 -1.364361 - H 2.062990 -0.171320 1.340127 - H 2.074900 1.641513 -0.159189 - - Optimizing... - - r[4] (optimized): energy = +3.207798 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.540498 -1.433435 0.161628 - C -1.318817 1.358886 0.360021 - C -1.571805 0.529084 -0.206561 - C -1.353010 -0.887775 -0.179794 - C 2.435740 -0.185056 0.037396 - C 2.034360 0.708133 -0.155695 - H -2.407567 0.815212 -1.080713 - H -2.208320 -1.567281 -0.759649 - H -0.296910 -2.590638 -0.114092 - H -1.402714 2.541328 0.112203 - H 0.167678 -1.206395 1.129505 - H -0.859721 1.347477 1.485315 - H 2.300386 -1.360268 -0.211563 - H 1.055784 0.700768 -0.907261 - H 3.456371 -0.188113 0.711153 - H 2.529515 1.814688 -0.162215 - - p[4] (optimized): energy = +3.054202 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.091651 -1.360877 0.011540 - C -0.602943 1.363292 0.073330 - C -1.280459 0.485199 0.007079 - C -1.040748 -0.837608 -0.017766 - C 1.534872 -0.199792 0.214001 - C 1.256044 0.709708 -0.147267 - H -2.471468 0.749770 -0.280923 - H -2.055226 -1.507926 -0.268815 - H 0.168836 -2.209503 -0.841857 - H -0.869677 2.480723 -0.370119 - H 0.294713 -2.095506 0.929501 - H -0.301739 1.776939 1.205427 - H 2.310876 -1.076438 -0.131599 - H 0.996752 0.622136 -1.372057 - H 2.056636 -0.165717 1.325692 - H 2.062444 1.628791 -0.158512 - - ---------------------------------------------------------------------- - Iteration 4 energy summary (frontier distance = 3.0304 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +3.1352 - 2 r +3.906874 +0.8527 - 3 r +3.313386 +0.2592 - 4 r +3.215464 +0.1613 - 5 r +3.207798 +0.1536 - 6 p +3.054202 +0.0000 - 7 p +3.129160 +0.0750 - 8 p +3.590021 +0.5358 - 9 p +4.026681 +0.9725 - 10 pP +5.754913 +2.7007 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 5 - ====================================================================== - - Frontier distance : 3.0304 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.540498 -1.433435 0.161628 - C -1.318817 1.358886 0.360021 - C -1.571805 0.529084 -0.206561 - C -1.353010 -0.887775 -0.179794 - C 2.435740 -0.185056 0.037396 - C 2.034360 0.708133 -0.155695 - H -2.407567 0.815212 -1.080713 - H -2.208320 -1.567281 -0.759649 - H -0.296910 -2.590638 -0.114092 - H -1.402714 2.541328 0.112203 - H 0.167678 -1.206395 1.129505 - H -0.859721 1.347477 1.485315 - H 2.300386 -1.360268 -0.211563 - H 1.055784 0.700768 -0.907261 - H 3.456371 -0.188113 0.711153 - H 2.529515 1.814688 -0.162215 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3066 Å from frontier node): - - Sym X Y Z - C -0.495541 -1.436208 0.134776 - C -1.242851 1.373514 0.338517 - C -1.544543 0.522281 -0.184458 - C -1.324980 -0.884804 -0.166684 - C 2.358080 -0.180039 0.070256 - C 1.962093 0.711024 -0.146822 - H -2.437861 0.794963 -1.005972 - H -2.209382 -1.557167 -0.711173 - H -0.253748 -2.577663 -0.210385 - H -1.346704 2.547964 0.055856 - H 0.178688 -1.301087 1.133996 - H -0.796396 1.410744 1.470342 - H 2.303199 -1.349270 -0.224150 - H 1.045551 0.691284 -0.960339 - H 3.346390 -0.175774 0.797342 - H 2.478477 1.806853 -0.171425 - - Current Product Frontier Node: - - Sym X Y Z - C -0.091651 -1.360877 0.011540 - C -0.602943 1.363292 0.073330 - C -1.280459 0.485199 0.007079 - C -1.040748 -0.837608 -0.017766 - C 1.534872 -0.199792 0.214001 - C 1.256044 0.709708 -0.147267 - H -2.471468 0.749770 -0.280923 - H -2.055226 -1.507926 -0.268815 - H 0.168836 -2.209503 -0.841857 - H -0.869677 2.480723 -0.370119 - H 0.294713 -2.095506 0.929501 - H -0.301739 1.776939 1.205427 - H 2.310876 -1.076438 -0.131599 - H 0.996752 0.622136 -1.372057 - H 2.056636 -0.165717 1.325692 - H 2.062444 1.628791 -0.158512 - - Interpolating... - - Product-side interpolated structure (actual step: 0.3258 Å from frontier node): - - Sym X Y Z - C -0.134760 -1.376309 0.018529 - C -0.669392 1.381480 0.106951 - C -1.309986 0.492098 -0.013648 - C -1.072252 -0.840966 -0.028950 - C 1.641144 -0.188531 0.213688 - C 1.343529 0.713093 -0.139460 - H -2.486402 0.744952 -0.361030 - H -2.083253 -1.507303 -0.301067 - H 0.113688 -2.273421 -0.785627 - H -0.922270 2.500867 -0.329750 - H 0.286380 -2.014563 0.975984 - H -0.346944 1.756363 1.243492 - H 2.317323 -1.124596 -0.172016 - H 1.000365 0.627793 -1.331932 - H 2.232062 -0.153473 1.292874 - H 2.111241 1.659129 -0.168359 - - Optimizing... - - r[5] (optimized): energy = +3.200827 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.498511 -1.434654 0.131695 - C -1.244357 1.369798 0.335054 - C -1.540010 0.519870 -0.180735 - C -1.324412 -0.878935 -0.165265 - C 2.358018 -0.181429 0.071501 - C 1.964918 0.712830 -0.142184 - H -2.433773 0.794870 -1.002086 - H -2.205584 -1.556278 -0.709967 - H -0.256190 -2.573853 -0.208662 - H -1.346983 2.543167 0.056914 - H 0.181686 -1.299142 1.136021 - H -0.798639 1.409306 1.465300 - H 2.301909 -1.352943 -0.224704 - H 1.041363 0.689412 -0.963771 - H 3.344901 -0.174310 0.795280 - H 2.481290 1.809738 -0.171693 - - p[5] (optimized): energy = +3.054565 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.144651 -1.355847 0.007472 - C -0.691518 1.359006 0.112155 - C -1.291277 0.517628 -0.010028 - C -1.054541 -0.849169 -0.031282 - C 1.619548 -0.198413 0.212271 - C 1.333439 0.716308 -0.125296 - H -2.463848 0.728653 -0.345546 - H -2.072928 -1.495092 -0.300024 - H 0.098355 -2.261625 -0.771202 - H -0.910173 2.476652 -0.310266 - H 0.271666 -1.996379 0.958702 - H -0.361751 1.741709 1.231234 - H 2.310954 -1.126685 -0.172021 - H 0.993938 0.621682 -1.326748 - H 2.241574 -0.148610 1.275239 - H 2.115844 1.652789 -0.168719 - - ---------------------------------------------------------------------- - Iteration 5 energy summary (frontier distance = 2.4137 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +3.1352 - 2 r +3.906874 +0.8527 - 3 r +3.313386 +0.2592 - 4 r +3.215464 +0.1613 - 5 r +3.207798 +0.1536 - 6 r +3.200827 +0.1466 - 7 p +3.054565 +0.0004 - 8 p +3.054202 +0.0000 - 9 p +3.129160 +0.0750 - 10 p +3.590021 +0.5358 - 11 p +4.026681 +0.9725 - 12 pP +5.754913 +2.7007 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 6 - ====================================================================== - - Frontier distance : 2.4137 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.498511 -1.434654 0.131695 - C -1.244357 1.369798 0.335054 - C -1.540010 0.519870 -0.180735 - C -1.324412 -0.878935 -0.165265 - C 2.358018 -0.181429 0.071501 - C 1.964918 0.712830 -0.142184 - H -2.433773 0.794870 -1.002086 - H -2.205584 -1.556278 -0.709967 - H -0.256190 -2.573853 -0.208662 - H -1.346983 2.543167 0.056914 - H 0.181686 -1.299142 1.136021 - H -0.798639 1.409306 1.465300 - H 2.301909 -1.352943 -0.224704 - H 1.041363 0.689412 -0.963771 - H 3.344901 -0.174310 0.795280 - H 2.481290 1.809738 -0.171693 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3263 Å from frontier node): - - Sym X Y Z - C -0.449493 -1.427475 0.108750 - C -1.159877 1.371971 0.310529 - C -1.509161 0.520115 -0.164527 - C -1.291488 -0.874227 -0.154024 - C 2.260907 -0.173784 0.103054 - C 1.880012 0.715948 -0.140324 - H -2.454735 0.784642 -0.927765 - H -2.198289 -1.544075 -0.663236 - H -0.205468 -2.544915 -0.295273 - H -1.266116 2.542697 0.020444 - H 0.185295 -1.389952 1.140843 - H -0.734632 1.435707 1.447201 - H 2.305035 -1.334881 -0.219013 - H 1.031762 0.672445 -1.025058 - H 3.209909 -0.152344 0.880169 - H 2.421964 1.795575 -0.199073 - - Current Product Frontier Node: - - Sym X Y Z - C -0.144651 -1.355847 0.007472 - C -0.691518 1.359006 0.112155 - C -1.291277 0.517628 -0.010028 - C -1.054541 -0.849169 -0.031282 - C 1.619548 -0.198413 0.212271 - C 1.333439 0.716308 -0.125296 - H -2.463848 0.728653 -0.345546 - H -2.072928 -1.495092 -0.300024 - H 0.098355 -2.261625 -0.771202 - H -0.910173 2.476652 -0.310266 - H 0.271666 -1.996379 0.958702 - H -0.361751 1.741709 1.231234 - H 2.310954 -1.126685 -0.172021 - H 0.993938 0.621682 -1.326748 - H 2.241574 -0.148610 1.275239 - H 2.115844 1.652789 -0.168719 - - Interpolating... - - Product-side interpolated structure (actual step: 0.3201 Å from frontier node): - - Sym X Y Z - C -0.187223 -1.369574 0.020394 - C -0.752526 1.367350 0.139003 - C -1.324714 0.520284 -0.041276 - C -1.090849 -0.850581 -0.053809 - C 1.719325 -0.186139 0.209190 - C 1.416039 0.716917 -0.126281 - H -2.474923 0.735103 -0.447411 - H -2.097691 -1.497452 -0.361847 - H 0.056540 -2.313773 -0.705959 - H -0.944823 2.494576 -0.266635 - H 0.251033 -1.909295 1.009517 - H -0.413731 1.694092 1.268636 - H 2.314962 -1.171000 -0.180952 - H 1.001086 0.619806 -1.290738 - H 2.396051 -0.131478 1.238793 - H 2.157068 1.678611 -0.187929 - - Optimizing... - - r[6] (optimized): energy = +3.191331 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.451503 -1.423718 0.105150 - C -1.158480 1.372559 0.308961 - C -1.506642 0.514333 -0.165322 - C -1.292490 -0.868135 -0.152955 - C 2.260110 -0.176092 0.105484 - C 1.882422 0.717885 -0.135006 - H -2.452791 0.785118 -0.926456 - H -2.195388 -1.543810 -0.662884 - H -0.207021 -2.544851 -0.294526 - H -1.267241 2.542194 0.020595 - H 0.188800 -1.388245 1.143326 - H -0.734886 1.434694 1.447027 - H 2.304342 -1.339661 -0.220573 - H 1.026849 0.670381 -1.029175 - H 3.210118 -0.150979 0.878492 - H 2.426858 1.800288 -0.199665 - - p[6] (optimized): energy = +3.086079 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.183892 -1.361567 0.014380 - C -0.745683 1.368724 0.136877 - C -1.326706 0.514287 -0.041737 - C -1.094884 -0.844267 -0.054559 - C 1.714519 -0.189026 0.210610 - C 1.411164 0.715417 -0.119590 - H -2.476167 0.735658 -0.452139 - H -2.096466 -1.496687 -0.364722 - H 0.054537 -2.318586 -0.704810 - H -0.948108 2.496496 -0.263719 - H 0.256270 -1.913463 1.014830 - H -0.415674 1.690922 1.269645 - H 2.312715 -1.171136 -0.179954 - H 0.995849 0.616949 -1.294347 - H 2.397175 -0.129396 1.232362 - H 2.160054 1.679456 -0.189017 - - ---------------------------------------------------------------------- - Iteration 6 energy summary (frontier distance = 1.7850 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +3.1352 - 2 r +3.906874 +0.8527 - 3 r +3.313386 +0.2592 - 4 r +3.215464 +0.1613 - 5 r +3.207798 +0.1536 - 6 r +3.200827 +0.1466 - 7 r +3.191331 +0.1371 - 8 p +3.086079 +0.0319 - 9 p +3.054565 +0.0004 - 10 p +3.054202 +0.0000 - 11 p +3.129160 +0.0750 - 12 p +3.590021 +0.5358 - 13 p +4.026681 +0.9725 - 14 pP +5.754913 +2.7007 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 7 - ====================================================================== - - Frontier distance : 1.7850 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.451503 -1.423718 0.105150 - C -1.158480 1.372559 0.308961 - C -1.506642 0.514333 -0.165322 - C -1.292490 -0.868135 -0.152955 - C 2.260110 -0.176092 0.105484 - C 1.882422 0.717885 -0.135006 - H -2.452791 0.785118 -0.926456 - H -2.195388 -1.543810 -0.662884 - H -0.207021 -2.544851 -0.294526 - H -1.267241 2.542194 0.020595 - H 0.188800 -1.388245 1.143326 - H -0.734886 1.434694 1.447027 - H 2.304342 -1.339661 -0.220573 - H 1.026849 0.670381 -1.029175 - H 3.210118 -0.150979 0.878492 - H 2.426858 1.800288 -0.199665 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3147 Å from frontier node): - - Sym X Y Z - C -0.403352 -1.414939 0.084813 - C -1.079210 1.375143 0.283091 - C -1.476012 0.514510 -0.147230 - C -1.256700 -0.863369 -0.138973 - C 2.164300 -0.171637 0.130738 - C 1.798799 0.719196 -0.132328 - H -2.468049 0.773458 -0.850776 - H -2.181669 -1.533310 -0.614677 - H -0.160371 -2.513443 -0.374876 - H -1.197367 2.540321 -0.021078 - H 0.194196 -1.479796 1.139598 - H -0.674974 1.469227 1.425739 - H 2.305866 -1.318942 -0.216555 - H 1.019018 0.657098 -1.083879 - H 3.075198 -0.134963 0.952735 - H 2.373382 1.783408 -0.213870 - - Current Product Frontier Node: - - Sym X Y Z - C -0.183892 -1.361567 0.014380 - C -0.745683 1.368724 0.136877 - C -1.326706 0.514287 -0.041737 - C -1.094884 -0.844267 -0.054559 - C 1.714519 -0.189026 0.210610 - C 1.411164 0.715417 -0.119590 - H -2.476167 0.735658 -0.452139 - H -2.096466 -1.496687 -0.364722 - H 0.054537 -2.318586 -0.704810 - H -0.948108 2.496496 -0.263719 - H 0.256270 -1.913463 1.014830 - H -0.415674 1.690922 1.269645 - H 2.312715 -1.171136 -0.179954 - H 0.995849 0.616949 -1.294347 - H 2.397175 -0.129396 1.232362 - H 2.160054 1.679456 -0.189017 - - Interpolating... - - Product-side interpolated structure (actual step: 0.3065 Å from frontier node): - - Sym X Y Z - C -0.226998 -1.374485 0.026645 - C -0.809157 1.373997 0.169770 - C -1.357857 0.515006 -0.064766 - C -1.126304 -0.847151 -0.072907 - C 1.808990 -0.179711 0.199944 - C 1.490658 0.717370 -0.121814 - H -2.483016 0.740361 -0.537416 - H -2.115529 -1.502025 -0.418181 - H 0.011044 -2.364240 -0.642793 - H -0.989544 2.510930 -0.210784 - H 0.239857 -1.827000 1.053701 - H -0.465461 1.641847 1.309417 - H 2.313074 -1.209254 -0.193379 - H 0.999160 0.622050 -1.256602 - H 2.544264 -0.120385 1.185285 - H 2.199873 1.704654 -0.203646 - - Optimizing... - - r[7] (optimized): energy = +3.179292 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.401251 -1.410536 0.080975 - C -1.077597 1.373170 0.279852 - C -1.472852 0.507896 -0.146786 - C -1.259568 -0.857036 -0.137870 - C 2.160952 -0.174252 0.132193 - C 1.798710 0.723107 -0.126212 - H -2.465177 0.773911 -0.849704 - H -2.179604 -1.533805 -0.615422 - H -0.162930 -2.511953 -0.372632 - H -1.199121 2.539158 -0.020233 - H 0.198252 -1.477879 1.142335 - H -0.675991 1.467716 1.424867 - H 2.305572 -1.324482 -0.217894 - H 1.014140 0.654305 -1.087510 - H 3.075957 -0.133342 0.949731 - H 2.378022 1.787436 -0.214530 - - p[7] (optimized): energy = +3.109763 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.221310 -1.364565 0.021298 - C -0.800082 1.367554 0.162460 - C -1.355433 0.509446 -0.064013 - C -1.126877 -0.842339 -0.072077 - C 1.799569 -0.183807 0.200554 - C 1.484389 0.721707 -0.113224 - H -2.478209 0.740169 -0.540345 - H -2.113328 -1.501381 -0.421493 - H 0.006203 -2.364080 -0.636063 - H -0.993201 2.507828 -0.205768 - H 0.244939 -1.825433 1.058530 - H -0.468201 1.637926 1.309495 - H 2.312367 -1.213539 -0.193425 - H 0.992097 0.618054 -1.261129 - H 2.546839 -0.117753 1.176298 - H 2.203293 1.702448 -0.204637 - - ---------------------------------------------------------------------- - Iteration 7 energy summary (frontier distance = 1.1720 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +3.1352 - 2 r +3.906874 +0.8527 - 3 r +3.313386 +0.2592 - 4 r +3.215464 +0.1613 - 5 r +3.207798 +0.1536 - 6 r +3.200827 +0.1466 - 7 r +3.191331 +0.1371 - 8 r +3.179292 +0.1251 - 9 p +3.109763 +0.0556 - 10 p +3.086079 +0.0319 - 11 p +3.054565 +0.0004 - 12 p +3.054202 +0.0000 - 13 p +3.129160 +0.0750 - 14 p +3.590021 +0.5358 - 15 p +4.026681 +0.9725 - 16 pP +5.754913 +2.7007 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 8 - ====================================================================== - - Frontier distance : 1.1720 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.401251 -1.410536 0.080975 - C -1.077597 1.373170 0.279852 - C -1.472852 0.507896 -0.146786 - C -1.259568 -0.857036 -0.137870 - C 2.160952 -0.174252 0.132193 - C 1.798710 0.723107 -0.126212 - H -2.465177 0.773911 -0.849704 - H -2.179604 -1.533805 -0.615422 - H -0.162930 -2.511953 -0.372632 - H -1.199121 2.539158 -0.020233 - H 0.198252 -1.477879 1.142335 - H -0.675991 1.467716 1.424867 - H 2.305572 -1.324482 -0.217894 - H 1.014140 0.654305 -1.087510 - H 3.075957 -0.133342 0.949731 - H 2.378022 1.787436 -0.214530 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3254 Å from frontier node): - - Sym X Y Z - C -0.349992 -1.399006 0.061647 - C -0.997451 1.374709 0.249500 - C -1.441243 0.508859 -0.125797 - C -1.221554 -0.852174 -0.121254 - C 2.061078 -0.173408 0.155360 - C 1.710495 0.723958 -0.122149 - H -2.476207 0.762030 -0.767514 - H -2.162766 -1.523163 -0.563741 - H -0.115476 -2.475213 -0.451293 - H -1.135572 2.534747 -0.068150 - H 0.207865 -1.575133 1.130014 - H -0.616411 1.510520 1.398637 - H 2.307913 -1.299772 -0.213778 - H 1.006089 0.642952 -1.140177 - H 2.933981 -0.122532 1.019767 - H 2.326764 1.766041 -0.219912 - - Current Product Frontier Node: - - Sym X Y Z - C -0.221310 -1.364565 0.021298 - C -0.800082 1.367554 0.162460 - C -1.355433 0.509446 -0.064013 - C -1.126877 -0.842339 -0.072077 - C 1.799569 -0.183807 0.200554 - C 1.484389 0.721707 -0.113224 - H -2.478209 0.740169 -0.540345 - H -2.113328 -1.501381 -0.421493 - H 0.006203 -2.364080 -0.636063 - H -0.993201 2.507828 -0.205768 - H 0.244939 -1.825433 1.058530 - H -0.468201 1.637926 1.309495 - H 2.312367 -1.213539 -0.193425 - H 0.992097 0.618054 -1.261129 - H 2.546839 -0.117753 1.176298 - H 2.203293 1.702448 -0.204637 - - Interpolating... - - Product-side interpolated structure (actual step: 0.3213 Å from frontier node): - - Sym X Y Z - C -0.268845 -1.378137 0.035051 - C -0.872835 1.372697 0.196622 - C -1.388450 0.509872 -0.088132 - C -1.161759 -0.845230 -0.091320 - C 1.899041 -0.177270 0.186327 - C 1.569218 0.723612 -0.116052 - H -2.482030 0.746903 -0.627556 - H -2.132699 -1.508300 -0.476365 - H -0.039425 -2.408064 -0.569718 - H -1.043347 2.520986 -0.152282 - H 0.229141 -1.732104 1.091674 - H -0.523013 1.588295 1.346850 - H 2.311329 -1.249730 -0.203725 - H 0.996268 0.626936 -1.217944 - H 2.696334 -0.115198 1.122047 - H 2.248586 1.728147 -0.214318 - - Optimizing... - - r[8] (optimized): energy = +3.147664 eV nfev = 5 (nit = 2, nls = 3) - - Sym X Y Z - C -0.319379 -1.350900 0.032165 - C -0.970022 1.357642 0.224916 - C -1.421545 0.474187 -0.121981 - C -1.226359 -0.833902 -0.107553 - C 2.021101 -0.188355 0.140749 - C 1.693489 0.733789 -0.075486 - H -2.449186 0.765063 -0.765404 - H -2.140821 -1.522245 -0.571834 - H -0.138995 -2.469190 -0.426889 - H -1.153642 2.520585 -0.054230 - H 0.216015 -1.550365 1.118110 - H -0.631688 1.493538 1.383823 - H 2.297551 -1.305321 -0.207019 - H 0.989139 0.618087 -1.115106 - H 2.927247 -0.108482 0.969767 - H 2.344609 1.752898 -0.222676 - - p[8] (optimized): energy = +3.111714 eV nfev = 5 (nit = 2, nls = 3) - - Sym X Y Z - C -0.235285 -1.330448 0.016814 - C -0.834921 1.351963 0.172647 - C -1.375421 0.489885 -0.082995 - C -1.157992 -0.841966 -0.082291 - C 1.861276 -0.190477 0.170924 - C 1.545407 0.727193 -0.067329 - H -2.459234 0.747466 -0.636191 - H -2.114587 -1.503358 -0.487674 - H -0.060991 -2.409611 -0.543274 - H -1.061025 2.504232 -0.131752 - H 0.232406 -1.704737 1.080262 - H -0.540032 1.568811 1.332425 - H 2.296923 -1.243092 -0.193339 - H 0.987635 0.607086 -1.181249 - H 2.693784 -0.103101 1.073185 - H 2.256563 1.702577 -0.216694 - - ---------------------------------------------------------------------- - Iteration 8 energy summary (frontier distance = 0.5255 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +3.1352 - 2 r +3.906874 +0.8527 - 3 r +3.313386 +0.2592 - 4 r +3.215464 +0.1613 - 5 r +3.207798 +0.1536 - 6 r +3.200827 +0.1466 - 7 r +3.191331 +0.1371 - 8 r +3.179292 +0.1251 - 9 r +3.147664 +0.0935 - 10 p +3.111714 +0.0575 - 11 p +3.109763 +0.0556 - 12 p +3.086079 +0.0319 - 13 p +3.054565 +0.0004 - 14 p +3.054202 +0.0000 - 15 p +3.129160 +0.0750 - 16 p +3.590021 +0.5358 - 17 p +4.026681 +0.9725 - 18 pP +5.754913 +2.7007 - ---------------------------------------------------------------------- - - - ====================================================================== - ITERATION 9 - ====================================================================== - - Frontier distance : 0.5255 Å - - Current Reactant Frontier Node: - - Sym X Y Z - C -0.319379 -1.350900 0.032165 - C -0.970022 1.357642 0.224916 - C -1.421545 0.474187 -0.121981 - C -1.226359 -0.833902 -0.107553 - C 2.021101 -0.188355 0.140749 - C 1.693489 0.733789 -0.075486 - H -2.449186 0.765063 -0.765404 - H -2.140821 -1.522245 -0.571834 - H -0.138995 -2.469190 -0.426889 - H -1.153642 2.520585 -0.054230 - H 0.216015 -1.550365 1.118110 - H -0.631688 1.493538 1.383823 - H 2.297551 -1.305321 -0.207019 - H 0.989139 0.618087 -1.115106 - H 2.927247 -0.108482 0.969767 - H 2.344609 1.752898 -0.222676 - - Interpolating... - - Reactant-side interpolated structure (actual step: 0.3203 Å from frontier node): - - Sym X Y Z - C -0.267605 -1.338218 0.021770 - C -0.886755 1.355865 0.193284 - C -1.393610 0.484423 -0.098963 - C -1.184236 -0.838133 -0.092165 - C 1.924360 -0.188828 0.158313 - C 1.603211 0.730184 -0.072274 - H -2.457291 0.753981 -0.687090 - H -2.125494 -1.509816 -0.519873 - H -0.091842 -2.433794 -0.499316 - H -1.096276 2.512532 -0.101412 - H 0.226181 -1.644903 1.097453 - H -0.573871 1.539873 1.353266 - H 2.297259 -1.269030 -0.201982 - H 0.986757 0.612621 -1.158740 - H 2.786621 -0.103265 1.032034 - H 2.290105 1.723539 -0.222953 - - Optimizing... - - r[9] (optimized): energy = +3.120767 eV nfev = 4 (nit = 2, nls = 2) - - Sym X Y Z - C -0.261822 -1.339357 0.016331 - C -0.882447 1.354584 0.188747 - C -1.393847 0.487127 -0.098842 - C -1.181928 -0.843133 -0.088823 - C 1.918913 -0.185654 0.158405 - C 1.596834 0.737158 -0.066017 - H -2.455110 0.754627 -0.688452 - H -2.127624 -1.512572 -0.523490 - H -0.097140 -2.430465 -0.494359 - H -1.098826 2.510028 -0.098808 - H 0.226586 -1.641382 1.095748 - H -0.573551 1.539279 1.357194 - H 2.302312 -1.275272 -0.207012 - H 0.984791 0.609385 -1.154948 - H 2.791131 -0.101071 1.033131 - H 2.292155 1.721218 -0.223413 - - ---------------------------------------------------------------------- - Iteration 9 energy summary (frontier distance = 0.2083 Å) - ---------------------------------------------------------------------- - Node Side Energy (eV) Rel. Energy (eV) - ---------------------------------------------------------------------- - 1 rR +6.189448 +3.1352 - 2 r +3.906874 +0.8527 - 3 r +3.313386 +0.2592 - 4 r +3.215464 +0.1613 - 5 r +3.207798 +0.1536 - 6 r +3.200827 +0.1466 - 7 r +3.191331 +0.1371 - 8 r +3.179292 +0.1251 - 9 r +3.147664 +0.0935 - 10 r +3.120767 +0.0666 - 11 p +3.111714 +0.0575 - 12 p +3.109763 +0.0556 - 13 p +3.086079 +0.0319 - 14 p +3.054565 +0.0004 - 15 p +3.054202 +0.0000 - 16 p +3.129160 +0.0750 - 17 p +3.590021 +0.5358 - 18 p +4.026681 +0.9725 - 19 pP +5.754913 +2.7007 - ---------------------------------------------------------------------- - - - ====================================================================== - CALCULATION COMPLETE - ====================================================================== - - Total iterations : 9 - Total gradient calls : 65 - - TS Guess: node r[0] (highest-energy node) - Absolute energy : +6.189448 eV - Relative energy : +3.1352 eV (above string minimum) - - ====================================================================== - FULL OPTIMIZED STRING - ====================================================================== - - The complete optimized string is shown below. - Each node is listed with its energy and atomic coordinates (Angstroms). - - Node 1 — Reactant *** TS Guess *** - Energy (abs) : +6.189448 eV - Energy (rel) : +3.1352 eV - - Sym X Y Z - C -0.616734 -1.522943 0.405340 - C -1.503453 1.396619 0.551290 - C -1.760885 0.527729 -0.427234 - C -1.552531 -0.929363 -0.337191 - C 2.841159 -0.318284 0.009372 - C 2.186082 0.798418 -0.286425 - H -2.166553 0.897657 -1.368945 - H -2.214962 -1.545682 -0.944647 - H -0.530938 -2.605415 0.443404 - H -1.656476 2.464239 0.420436 - H 0.096111 -0.947440 0.992433 - H -1.141043 1.065431 1.522136 - H 2.371499 -1.295017 -0.084528 - H 1.154099 0.784012 -0.630692 - H 3.871394 -0.306654 0.357751 - H 2.655052 1.775804 -0.198255 - - Node 2 - Energy (abs) : +3.906874 eV - Energy (rel) : +0.8527 eV - - Sym X Y Z - C -0.617001 -1.489050 0.309134 - C -1.471582 1.366975 0.482369 - C -1.703698 0.481176 -0.349038 - C -1.487111 -0.884086 -0.275441 - C 2.721394 -0.259234 -0.000617 - C 2.184213 0.754864 -0.234843 - H -2.288675 0.926871 -1.336332 - H -2.265158 -1.588112 -0.929472 - H -0.429537 -2.671340 0.261703 - H -1.624418 2.525322 0.301297 - H 0.146431 -0.962421 1.069498 - H -1.028096 1.085037 1.564518 - H 2.317338 -1.335010 -0.142980 - H 1.090573 0.744602 -0.743266 - H 3.825416 -0.239401 0.510662 - H 2.662276 1.812091 -0.152243 - - Node 3 - Energy (abs) : +3.313386 eV - Energy (rel) : +0.2592 eV - - Sym X Y Z - C -0.609061 -1.451389 0.247336 - C -1.451675 1.344826 0.419368 - C -1.643080 0.523347 -0.280023 - C -1.417847 -0.898136 -0.211909 - C 2.604041 -0.207637 -0.016739 - C 2.158298 0.711951 -0.197175 - H -2.320775 0.868698 -1.248470 - H -2.230588 -1.579526 -0.850130 - H -0.374665 -2.630160 0.106420 - H -1.547470 2.554391 0.203972 - H 0.170727 -1.009355 1.111886 - H -0.965539 1.199051 1.528701 - H 2.284363 -1.375192 -0.198025 - H 1.063668 0.729459 -0.815524 - H 3.686697 -0.216151 0.550918 - H 2.653278 1.838660 -0.128863 - - Node 4 - Energy (abs) : +3.215464 eV - Energy (rel) : +0.1613 eV - - Sym X Y Z - C -0.582477 -1.434915 0.189883 - C -1.391956 1.345880 0.374883 - C -1.597964 0.536995 -0.227776 - C -1.380906 -0.895795 -0.192785 - C 2.506135 -0.187034 0.003187 - C 2.095421 0.700855 -0.171296 - H -2.374843 0.839755 -1.156124 - H -2.212924 -1.579374 -0.803625 - H -0.335960 -2.607391 -0.020196 - H -1.458604 2.539621 0.163805 - H 0.155397 -1.125259 1.113300 - H -0.917756 1.287239 1.502606 - H 2.298196 -1.359964 -0.199115 - H 1.073673 0.708372 -0.850299 - H 3.555574 -0.197716 0.628010 - H 2.572881 1.814859 -0.149605 - - Node 5 - Energy (abs) : +3.207798 eV - Energy (rel) : +0.1536 eV - - Sym X Y Z - C -0.540498 -1.433435 0.161628 - C -1.318817 1.358886 0.360021 - C -1.571805 0.529084 -0.206561 - C -1.353010 -0.887775 -0.179794 - C 2.435740 -0.185056 0.037396 - C 2.034360 0.708133 -0.155695 - H -2.407567 0.815212 -1.080713 - H -2.208320 -1.567281 -0.759649 - H -0.296910 -2.590638 -0.114092 - H -1.402714 2.541328 0.112203 - H 0.167678 -1.206395 1.129505 - H -0.859721 1.347477 1.485315 - H 2.300386 -1.360268 -0.211563 - H 1.055784 0.700768 -0.907261 - H 3.456371 -0.188113 0.711153 - H 2.529515 1.814688 -0.162215 - - Node 6 - Energy (abs) : +3.200827 eV - Energy (rel) : +0.1466 eV - - Sym X Y Z - C -0.498511 -1.434654 0.131695 - C -1.244357 1.369798 0.335054 - C -1.540010 0.519870 -0.180735 - C -1.324412 -0.878935 -0.165265 - C 2.358018 -0.181429 0.071501 - C 1.964918 0.712830 -0.142184 - H -2.433773 0.794870 -1.002086 - H -2.205584 -1.556278 -0.709967 - H -0.256190 -2.573853 -0.208662 - H -1.346983 2.543167 0.056914 - H 0.181686 -1.299142 1.136021 - H -0.798639 1.409306 1.465300 - H 2.301909 -1.352943 -0.224704 - H 1.041363 0.689412 -0.963771 - H 3.344901 -0.174310 0.795280 - H 2.481290 1.809738 -0.171693 - - Node 7 - Energy (abs) : +3.191331 eV - Energy (rel) : +0.1371 eV - - Sym X Y Z - C -0.451503 -1.423718 0.105150 - C -1.158480 1.372559 0.308961 - C -1.506642 0.514333 -0.165322 - C -1.292490 -0.868135 -0.152955 - C 2.260110 -0.176092 0.105484 - C 1.882422 0.717885 -0.135006 - H -2.452791 0.785118 -0.926456 - H -2.195388 -1.543810 -0.662884 - H -0.207021 -2.544851 -0.294526 - H -1.267241 2.542194 0.020595 - H 0.188800 -1.388245 1.143326 - H -0.734886 1.434694 1.447027 - H 2.304342 -1.339661 -0.220573 - H 1.026849 0.670381 -1.029175 - H 3.210118 -0.150979 0.878492 - H 2.426858 1.800288 -0.199665 - - Node 8 - Energy (abs) : +3.179292 eV - Energy (rel) : +0.1251 eV - - Sym X Y Z - C -0.401251 -1.410536 0.080975 - C -1.077597 1.373170 0.279852 - C -1.472852 0.507896 -0.146786 - C -1.259568 -0.857036 -0.137870 - C 2.160952 -0.174252 0.132193 - C 1.798710 0.723107 -0.126212 - H -2.465177 0.773911 -0.849704 - H -2.179604 -1.533805 -0.615422 - H -0.162930 -2.511953 -0.372632 - H -1.199121 2.539158 -0.020233 - H 0.198252 -1.477879 1.142335 - H -0.675991 1.467716 1.424867 - H 2.305572 -1.324482 -0.217894 - H 1.014140 0.654305 -1.087510 - H 3.075957 -0.133342 0.949731 - H 2.378022 1.787436 -0.214530 - - Node 9 - Energy (abs) : +3.147664 eV - Energy (rel) : +0.0935 eV - - Sym X Y Z - C -0.319379 -1.350900 0.032165 - C -0.970022 1.357642 0.224916 - C -1.421545 0.474187 -0.121981 - C -1.226359 -0.833902 -0.107553 - C 2.021101 -0.188355 0.140749 - C 1.693489 0.733789 -0.075486 - H -2.449186 0.765063 -0.765404 - H -2.140821 -1.522245 -0.571834 - H -0.138995 -2.469190 -0.426889 - H -1.153642 2.520585 -0.054230 - H 0.216015 -1.550365 1.118110 - H -0.631688 1.493538 1.383823 - H 2.297551 -1.305321 -0.207019 - H 0.989139 0.618087 -1.115106 - H 2.927247 -0.108482 0.969767 - H 2.344609 1.752898 -0.222676 - - Node 10 - Energy (abs) : +3.120767 eV - Energy (rel) : +0.0666 eV - - Sym X Y Z - C -0.261822 -1.339357 0.016331 - C -0.882447 1.354584 0.188747 - C -1.393847 0.487127 -0.098842 - C -1.181928 -0.843133 -0.088823 - C 1.918913 -0.185654 0.158405 - C 1.596834 0.737158 -0.066017 - H -2.455110 0.754627 -0.688452 - H -2.127624 -1.512572 -0.523490 - H -0.097140 -2.430465 -0.494359 - H -1.098826 2.510028 -0.098808 - H 0.226586 -1.641382 1.095748 - H -0.573551 1.539279 1.357194 - H 2.302312 -1.275272 -0.207012 - H 0.984791 0.609385 -1.154948 - H 2.791131 -0.101071 1.033131 - H 2.292155 1.721218 -0.223413 - - Node 11 - Energy (abs) : +3.111714 eV - Energy (rel) : +0.0575 eV - - Sym X Y Z - C -0.235285 -1.330448 0.016814 - C -0.834921 1.351963 0.172647 - C -1.375421 0.489885 -0.082995 - C -1.157992 -0.841966 -0.082291 - C 1.861276 -0.190477 0.170924 - C 1.545407 0.727193 -0.067329 - H -2.459234 0.747466 -0.636191 - H -2.114587 -1.503358 -0.487674 - H -0.060991 -2.409611 -0.543274 - H -1.061025 2.504232 -0.131752 - H 0.232406 -1.704737 1.080262 - H -0.540032 1.568811 1.332425 - H 2.296923 -1.243092 -0.193339 - H 0.987635 0.607086 -1.181249 - H 2.693784 -0.103101 1.073185 - H 2.256563 1.702577 -0.216694 - - Node 12 - Energy (abs) : +3.109763 eV - Energy (rel) : +0.0556 eV - - Sym X Y Z - C -0.221310 -1.364565 0.021298 - C -0.800082 1.367554 0.162460 - C -1.355433 0.509446 -0.064013 - C -1.126877 -0.842339 -0.072077 - C 1.799569 -0.183807 0.200554 - C 1.484389 0.721707 -0.113224 - H -2.478209 0.740169 -0.540345 - H -2.113328 -1.501381 -0.421493 - H 0.006203 -2.364080 -0.636063 - H -0.993201 2.507828 -0.205768 - H 0.244939 -1.825433 1.058530 - H -0.468201 1.637926 1.309495 - H 2.312367 -1.213539 -0.193425 - H 0.992097 0.618054 -1.261129 - H 2.546839 -0.117753 1.176298 - H 2.203293 1.702448 -0.204637 - - Node 13 - Energy (abs) : +3.086079 eV - Energy (rel) : +0.0319 eV - - Sym X Y Z - C -0.183892 -1.361567 0.014380 - C -0.745683 1.368724 0.136877 - C -1.326706 0.514287 -0.041737 - C -1.094884 -0.844267 -0.054559 - C 1.714519 -0.189026 0.210610 - C 1.411164 0.715417 -0.119590 - H -2.476167 0.735658 -0.452139 - H -2.096466 -1.496687 -0.364722 - H 0.054537 -2.318586 -0.704810 - H -0.948108 2.496496 -0.263719 - H 0.256270 -1.913463 1.014830 - H -0.415674 1.690922 1.269645 - H 2.312715 -1.171136 -0.179954 - H 0.995849 0.616949 -1.294347 - H 2.397175 -0.129396 1.232362 - H 2.160054 1.679456 -0.189017 - - Node 14 - Energy (abs) : +3.054565 eV - Energy (rel) : +0.0004 eV - - Sym X Y Z - C -0.144651 -1.355847 0.007472 - C -0.691518 1.359006 0.112155 - C -1.291277 0.517628 -0.010028 - C -1.054541 -0.849169 -0.031282 - C 1.619548 -0.198413 0.212271 - C 1.333439 0.716308 -0.125296 - H -2.463848 0.728653 -0.345546 - H -2.072928 -1.495092 -0.300024 - H 0.098355 -2.261625 -0.771202 - H -0.910173 2.476652 -0.310266 - H 0.271666 -1.996379 0.958702 - H -0.361751 1.741709 1.231234 - H 2.310954 -1.126685 -0.172021 - H 0.993938 0.621682 -1.326748 - H 2.241574 -0.148610 1.275239 - H 2.115844 1.652789 -0.168719 - - Node 15 - Energy (abs) : +3.054202 eV - Energy (rel) : +0.0000 eV - - Sym X Y Z - C -0.091651 -1.360877 0.011540 - C -0.602943 1.363292 0.073330 - C -1.280459 0.485199 0.007079 - C -1.040748 -0.837608 -0.017766 - C 1.534872 -0.199792 0.214001 - C 1.256044 0.709708 -0.147267 - H -2.471468 0.749770 -0.280923 - H -2.055226 -1.507926 -0.268815 - H 0.168836 -2.209503 -0.841857 - H -0.869677 2.480723 -0.370119 - H 0.294713 -2.095506 0.929501 - H -0.301739 1.776939 1.205427 - H 2.310876 -1.076438 -0.131599 - H 0.996752 0.622136 -1.372057 - H 2.056636 -0.165717 1.325692 - H 2.062444 1.628791 -0.158512 - - Node 16 - Energy (abs) : +3.129160 eV - Energy (rel) : +0.0750 eV - - Sym X Y Z - C -0.033398 -1.364392 0.021682 - C -0.513153 1.387675 0.045088 - C -1.288177 0.444371 0.009731 - C -1.053894 -0.815204 0.008342 - C 1.441383 -0.216205 0.220377 - C 1.163624 0.724676 -0.166619 - H -2.453216 0.758151 -0.196683 - H -2.050997 -1.522568 -0.228233 - H 0.212065 -2.136152 -0.863394 - H -0.802862 2.446396 -0.424787 - H 0.285212 -2.156516 0.883513 - H -0.276279 1.816133 1.156672 - H 2.304608 -1.022108 -0.081184 - H 1.006475 0.623925 -1.395201 - H 1.881451 -0.174273 1.376130 - H 2.029426 1.616573 -0.153626 - - Node 17 - Energy (abs) : +3.590021 eV - Energy (rel) : +0.5358 eV - - Sym X Y Z - C 0.040110 -1.420276 -0.015963 - C -0.420298 1.400314 0.047022 - C -1.327539 0.362855 0.045710 - C -1.101275 -0.780199 -0.008886 - C 1.394146 -0.301982 0.267611 - C 1.100681 0.757974 -0.230109 - H -2.479206 0.787001 -0.113596 - H -2.054809 -1.546531 -0.178691 - H 0.302208 -2.145832 -0.960091 - H -0.758726 2.412994 -0.498266 - H 0.322171 -2.271677 0.853468 - H -0.244073 1.856667 1.154794 - H 2.334215 -1.036982 -0.089413 - H 0.960682 0.590904 -1.469059 - H 1.758452 -0.190896 1.442976 - H 1.974067 1.600474 -0.150188 - - Node 18 - Energy (abs) : +4.026681 eV - Energy (rel) : +0.9725 eV - - Sym X Y Z - C 0.133903 -1.456059 -0.008842 - C -0.298823 1.429505 0.052025 - C -1.346214 0.389411 0.006035 - C -1.126722 -0.828135 0.049545 - C 1.358061 -0.381622 0.320448 - C 1.094060 0.803176 -0.293823 - H -2.468800 0.853343 -0.009174 - H -2.076682 -1.594000 -0.090379 - H 0.410777 -2.026604 -1.026326 - H -0.638599 2.364291 -0.610942 - H 0.298942 -2.324656 0.786517 - H -0.162246 1.931472 1.144721 - H 2.375244 -0.956934 0.017303 - H 1.020312 0.625381 -1.466576 - H 1.532988 -0.214459 1.505297 - H 1.987039 1.617572 -0.117488 - - Node 19 — Product - Energy (abs) : +5.754913 eV - Energy (rel) : +2.7007 eV - - Sym X Y Z - C 0.258603 -1.481578 -0.054156 - C -0.287461 1.459471 0.101650 - C -1.373356 0.414720 0.051356 - C -1.129062 -0.892570 -0.035095 - C 1.314656 -0.461931 0.380076 - C 1.073582 0.885399 -0.299654 - H -2.403642 0.767193 0.086505 - H -1.963658 -1.590669 -0.090338 - H 0.483343 -1.852163 -1.065527 - H -0.553674 2.299545 -0.553031 - H 0.292484 -2.363533 0.598716 - H -0.232271 1.880556 1.116994 - H 2.319139 -0.839525 0.155500 - H 1.101811 0.748434 -1.389418 - H 1.260251 -0.328891 1.469300 - H 1.871074 1.594655 -0.048633 - - ====================================================================== - TRANSITION STATE GUESS - ====================================================================== - - Node 1 (r[0]) is identified as the TS guess - based on being the highest-energy node along the optimized string. - - Energy (absolute) : +6.189448 eV - Energy (relative) : +3.1352 eV (above string minimum) - - Sym X Y Z - C -0.616734 -1.522943 0.405340 - C -1.503453 1.396619 0.551290 - C -1.760885 0.527729 -0.427234 - C -1.552531 -0.929363 -0.337191 - C 2.841159 -0.318284 0.009372 - C 2.186082 0.798418 -0.286425 - H -2.166553 0.897657 -1.368945 - H -2.214962 -1.545682 -0.944647 - H -0.530938 -2.605415 0.443404 - H -1.656476 2.464239 0.420436 - H 0.096111 -0.947440 0.992433 - H -1.141043 1.065431 1.522136 - H 2.371499 -1.295017 -0.084528 - H 1.154099 0.784012 -0.630692 - H 3.871394 -0.306654 0.357751 - H 2.655052 1.775804 -0.198255 - - ====================================================================== - CITATION - ====================================================================== - - If you use ML-FSM in your research, please cite: - Marks, Jonah, and Joseph Gomes. "Incorporation of Internal Coordinates - Interpolation into the Freezing String Method." Journal of Chemical - Theory and Computation 21.23 (2025): 12110-12120. - - Additionally, please consider citing: - Marks, Jonah, Jonathon Vandezande, and Joseph Gomes. - "Reliable and Efficient Automated Transition-State Searches with - Machine-Learned Interatomic Potentials." - arXiv preprint arXiv:2604.00405 (2026). - - ====================================================================== diff --git a/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt b/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt deleted file mode 100644 index 1479e19..0000000 --- a/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/ngrad.txt +++ /dev/null @@ -1 +0,0 @@ -65 diff --git a/examples/data/06_diels_alder/fsm_interp_ric_method_L-BFGS-B_maxls_3_maxiter_2_nnodesmin_18_emt/vfile_01.xyz 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-0.50732989 1.37391693 0.07638098 -C -1.27837857 0.42870589 0.01477583 -C -1.03939508 -0.82979371 -0.00723274 -C 1.45107092 -0.22604115 0.24421765 -C 1.17419716 0.72086422 -0.12845469 -H -2.44217149 0.74215091 -0.19904556 -H -2.03111161 -1.53616064 -0.26817335 -H 0.24126336 -2.12989692 -0.88877821 -H -0.79565494 2.44013498 -0.37710779 -H 0.29472240 -2.18236594 0.85817320 -H -0.28464465 1.78253821 1.19831814 -H 2.32065274 -1.02317314 -0.06234877 -H 1.03133218 0.64233977 -1.36039746 -H 1.87787810 -0.20398021 1.40547971 -H 2.03646171 1.61541119 -0.08912578 -16 -5.41291 0.536 -C 0.05880691 -1.40969204 -0.01800910 -C -0.41027564 1.40851001 0.07878203 -C -1.31454058 0.36897217 0.04597925 -C -1.08425398 -0.77258277 -0.02160735 -C 1.40459207 -0.29244991 0.30608864 -C 1.11709247 0.77409687 -0.18091844 -H -2.46435895 0.79263320 -0.12735127 -H -2.03256283 -1.53862329 -0.21964243 -H 0.33949714 -2.12043296 -0.96804352 -H -0.74176293 2.42838659 -0.45728029 -H 0.32777615 -2.27328255 0.84351151 -H -0.25487370 1.84870779 1.19616729 -H 2.35280512 -1.01973922 -0.04514215 -H 0.99944441 0.62519558 -1.42450042 -H 1.74778611 -0.19802849 1.48923892 -H 1.98664709 1.61744172 -0.07302852 -16 -5.90119 0.972 -C 0.14367090 -1.45435362 -0.03676739 -C -0.31586803 1.42479653 0.09268492 -C -1.35304451 0.37729937 0.00350616 -C -1.12329098 -0.83903689 0.01861243 -C 1.35299276 -0.37843321 0.33919217 -C 1.08766535 0.81974740 -0.24795160 -H -2.47939932 0.83180196 -0.01683392 -H -2.06409737 -1.60910951 -0.15580900 -H 0.44102464 -1.99562789 -1.06441376 -H -0.65397260 2.37368457 -0.55081605 -H 0.30446746 -2.34205130 0.73810769 -H -0.20035506 1.89910195 1.20006946 -H 2.37977866 -0.93683369 0.03680056 -H 1.03326691 0.67212925 -1.42593674 -H 1.50846768 -0.24089025 1.53054397 -H 1.97051237 1.63688803 -0.03674474 -16 -6.49914 2.701 -C 0.25860317 -1.48157820 -0.05415635 -C -0.28746052 1.45947086 0.10165041 -C -1.37335589 0.41471969 0.05135570 -C -1.12906209 -0.89257044 -0.03509455 -C 1.31465555 -0.46193085 0.38007632 -C 1.07358216 0.88539917 -0.29965439 -H -2.40364231 0.76719342 0.08650463 -H -1.96365847 -1.59066908 -0.09033773 -H 0.48334265 -1.85216292 -1.06552679 -H -0.55367413 2.29954476 -0.55303113 -H 0.29248439 -2.36353266 0.59871631 -H -0.23227125 1.88055597 1.11699386 -H 2.31913905 -0.83952455 0.15549965 -H 1.10181138 0.74843376 -1.38941850 -H 1.26025132 -0.32889112 1.46930017 -H 1.87107385 1.59465488 -0.04863345 diff --git a/ts_opt.qcin.out b/ts_opt.qcin.out deleted file mode 100644 index 9888976..0000000 --- a/ts_opt.qcin.out +++ /dev/null @@ -1,2700 +0,0 @@ - Welcome to Q-Chem - A Quantum Leap Into The Future Of Chemistry - - - Q-Chem 6.0 (devel), Q-Chem, Inc., Pleasanton, CA (2022) - - E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, - N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, - A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, - I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, - S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, - M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, - A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, - K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, - H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, - Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, - V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, - M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, - Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, - G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, - A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. 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Phys. 155, 084801 (2021) - https://doi.org/10.1063/5.0055522 (open access) - - Q-Chem 6.0.2 for Intel X86 EM64T Linux - - Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). - http://arma.sourceforge.net/ - - Q-Chem begins on Wed May 7 07:24:26 2025 - - Host: argon-itf-bx38-11.hpc -0 - - Scratch files written to /localscratch/Users/jonmarks/qchem10957// - Processing $rem in /Users/jonmarks/qchem/config/preferences: - Processing $rem in /Users/jonmarks/.qchemrc: - - Checking the input file for inconsistencies... ...done. - --------------------------------------------------------------- -User input: --------------------------------------------------------------- -$molecule -0 1 -O 0.68341214 -1.08395082 -0.13594750 -O 1.08241655 0.07661274 0.36848626 -O 0.63023982 1.08216939 -0.37660979 -C -1.61962729 -0.72716655 0.12863988 -C -1.64683215 0.67617294 -0.04690542 -H -1.82131443 -1.13791409 1.10851596 -H -1.79126387 -1.37964071 -0.70811944 -H -1.83886962 1.09600461 -1.01435729 -H -1.86980559 1.30433822 0.80892754 -$end - -$rem -jobtype freq -method wB97x-v -basis def2-tzvp -scf_max_cycles 500 -$end - --------------------------------------------------------------- - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.8510652595 -1.0899992844 0.2387226681 - 2 O -1.2718842755 -0.0063108093 -0.4008837412 - 3 O -0.8563682678 1.0900670058 0.2284637218 - 4 C 1.4458385338 -0.7042503500 -0.0382662072 - 5 C 1.4348735550 0.7101876182 -0.0254996733 - 6 H 1.6722871095 -1.2194167897 -0.9617774189 - 7 H 1.6216122643 -1.2512902901 0.8701382755 - 8 H 1.6019331150 1.2435274825 0.8892351705 - 9 H 1.6544374014 1.2415006908 -0.9454219339 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 172.26763702 hartrees - There are 20 alpha and 20 beta electrons - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - - Total QAlloc Memory Limit 2000 MB - Mega-Array Size 188 MB - MEM_STATIC part 192 MB - - - Distance Matrix (Angstroms) - O ( 1) O ( 2) O ( 3) C ( 4) C ( 5) H ( 6) - O ( 2) 1.326863 - O ( 3) 2.180097 1.330705 - C ( 4) 2.345483 2.829245 2.931020 - C ( 5) 2.921644 2.825035 2.336364 1.414538 - H ( 6) 2.797366 3.233322 3.625533 1.081457 2.157859 - H ( 7) 2.557115 3.396733 3.469018 1.074871 2.164355 1.832894 - H ( 8) 3.447566 3.389001 2.550179 2.162975 1.071961 3.081768 - H ( 9) 3.621551 3.227524 2.775803 2.156940 1.084785 2.461037 - H ( 7) H ( 8) - H ( 8) 2.494968 - H ( 9) 3.084047 1.835409 - - A cutoff of 1.0D-12 yielded 2451 shell pairs - There are 16099 function pairs ( 21029 Cartesian) - Smallest overlap matrix eigenvalue = 3.40E-04 - Guess from superposition of atomic densities - Warning: Energy on first SCF cycle will be non-variational - SAD guess density has 40.000000 electrons - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - using 8 threads for integral computing - ------------------------------------------------------- - OpenMP Integral computing Module - Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh - ------------------------------------------------------- - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.3004740618 3.30e-02 - 2 -303.8380286971 7.30e-03 - 3 -303.6538656183 1.17e-02 - 4 -303.9933251948 5.44e-04 - 5 -303.9941702753 2.51e-04 - 6 -303.9943324457 1.63e-04 - 7 -303.9944205298 7.21e-05 - 8 -303.9944460010 3.13e-05 - 9 -303.9944636648 1.44e-05 - 10 -303.9944719729 5.20e-06 - 11 -303.9944733173 1.97e-06 - 12 -303.9944734411 5.75e-07 - 13 -303.9944734455 2.13e-07 - 14 -303.9944734461 1.18e-07 - 15 -303.9944734463 5.13e-08 - 16 -303.9944734463 1.01e-08 - 17 -303.9944734463 2.81e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 118.61s wall 15.00s - SCF energy in the final basis set = -303.9944734463 - Total energy in the final basis set = -303.9944734463 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4388 -19.3026 -19.3018 -10.3130 -10.3124 -1.4003 -1.1458 -0.9195 - -0.8851 -0.7371 -0.6522 -0.6489 -0.6470 -0.6032 -0.5436 -0.4927 - -0.4411 -0.4304 -0.4183 -0.3676 - -- Virtual -- - -0.0722 0.0668 0.1317 0.1564 0.1568 0.1724 0.2166 0.2306 - 0.2672 0.2856 0.2884 0.3282 0.3660 0.3695 0.4465 0.4813 - 0.4897 0.5031 0.5138 0.5166 0.5232 0.5611 0.5703 0.5830 - 0.6004 0.6145 0.6309 0.6712 0.7047 0.7071 0.7832 0.8081 - 0.8377 0.8935 0.9437 0.9690 1.0035 1.0097 1.0578 1.1196 - 1.1597 1.2396 1.2422 1.2930 1.3322 1.3938 1.4537 1.5119 - 1.5170 1.5563 1.6195 1.6500 1.6756 1.7140 1.7316 1.7870 - 1.8354 1.8828 1.8908 1.8920 1.9674 1.9703 2.0346 2.0509 - 2.0866 2.1237 2.1598 2.1779 2.1794 2.2623 2.3335 2.3375 - 2.3473 2.3756 2.5199 2.5222 2.5784 2.5896 2.6148 2.6352 - 2.6604 2.7138 2.7474 2.7569 2.7705 2.8423 2.8611 2.8716 - 2.8887 2.9499 2.9740 2.9813 3.0035 3.1182 3.1417 3.1835 - 3.2060 3.2447 3.2601 3.2854 3.3348 3.3732 3.4149 3.5423 - 3.5808 3.5903 3.7388 3.8368 4.0799 4.2118 4.2173 4.2297 - 4.2712 4.3136 4.4784 4.5754 4.6217 4.6442 4.6564 4.7387 - 4.7752 4.8211 4.8364 4.9374 4.9605 5.2271 5.2333 5.2523 - 5.2573 5.2792 5.4144 5.4432 5.6952 5.9544 6.1790 6.1923 - 6.3029 6.3383 6.3553 6.4294 6.4609 6.4764 6.4823 6.5159 - 6.5476 6.5653 7.0090 7.0246 7.0497 7.1768 7.3826 7.4974 - 8.3579 8.6655 22.1272 22.4912 43.2957 43.6340 43.9632 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.190981 - 2 O 0.214703 - 3 O -0.193037 - 4 C -0.214726 - 5 C -0.211972 - 6 H 0.150443 - 7 H 0.147504 - 8 H 0.147578 - 9 H 0.150489 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - -0.0000 - Dipole Moment (Debye) - X 2.1711 Y -0.0042 Z -0.5140 - Tot 2.2311 - Quadrupole Moments (Debye-Ang) - XX -27.5072 XY 0.0116 YY -29.9184 - XZ 0.1893 YZ 0.0208 ZZ -28.0104 - Octopole Moments (Debye-Ang^2) - XXX -15.3757 XXY -0.1291 XYY 2.6056 - YYY 0.0121 XXZ -0.2253 XYZ 0.0040 - YYZ 0.6508 XZZ -0.8770 YZZ -0.0026 - ZZZ -0.6194 - Hexadecapole Moments (Debye-Ang^3) - XXXX -307.9220 XXXY -0.1423 XXYY -73.1554 - XYYY 0.0481 YYYY -163.7424 XXXZ -0.2218 - XXYZ 0.0278 XYYZ 0.2066 YYYZ -0.0491 - XXZZ -53.3687 XYZZ 0.0123 YYZZ -31.1271 - XZZZ 0.8884 YZZZ 0.0414 ZZZZ -46.4941 - ----------------------------------------------------------------- - Calculating MO derivatives via CPSCF - 1 0 30 0.0437577 - 2 0 30 0.0191112 - 3 0 30 0.0066401 - 4 0 30 0.0012162 - 5 0 30 0.0002315 - 6 14 16 0.0000388 - 7 27 3 0.0000059 - 8 30 0 0.0000005 Converged - Polarizability Matrix (a.u.) - 1 2 3 - 1 -67.7922241 0.0625813 1.0950186 - 2 0.0625813 -52.3049371 0.0204140 - 3 1.0950186 0.0204140 -30.9405151 - Calculating analytic Hessian of the SCF energy - - Direct stationary perturbation theory relativistic correction: - - rels = 0.108982158676 - relv = -0.464068264186 - rel2e = 0.000000000000 - E_rel = -0.355086105510 - - ********************************************************************** - ** ** - ** VIBRATIONAL ANALYSIS ** - ** -------------------- ** - ** ** - ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** - ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** - ** INFRARED INTENSITIES (KM/MOL) ** - ** ** - ********************************************************************** - - - Mode: 1 2 3 - Frequency: -353.15 227.64 258.59 - Force Cnst: 0.5986 0.0809 0.3811 - Red. Mass: 8.1464 2.6496 9.6737 - IR Active: YES YES YES - IR Intens: 101.674 0.191 8.749 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.295 0.018 0.004 0.028 0.045 0.155 -0.465 -0.156 0.070 - O -0.105 0.001 0.064 0.000 -0.049 0.001 0.000 -0.022 0.000 - O -0.297 -0.018 -0.001 -0.025 0.043 -0.156 0.465 -0.154 -0.067 - C 0.435 0.065 -0.045 0.006 -0.021 -0.189 0.153 0.188 -0.039 - C 0.433 -0.067 -0.041 -0.010 -0.024 0.190 -0.154 0.186 0.035 - H 0.458 0.023 -0.017 -0.048 0.258 -0.360 0.224 0.274 -0.071 - H -0.072 -0.035 -0.011 0.064 -0.302 -0.371 0.206 0.149 -0.073 - H -0.090 0.023 -0.002 -0.080 -0.312 0.371 -0.209 0.144 0.070 - H 0.440 -0.014 -0.011 0.054 0.249 0.365 -0.212 0.267 0.069 - TransDip -0.323 -0.001 -0.002 0.001 -0.014 0.001 -0.000 0.095 -0.000 - - Mode: 4 5 6 - Frequency: 342.38 366.47 553.57 - Force Cnst: 0.0816 0.2234 1.2924 - Red. Mass: 1.1816 2.8238 7.1584 - IR Active: YES YES YES - IR Intens: 2.007 0.193 22.159 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.047 -0.007 0.014 0.010 0.067 -0.015 -0.153 0.053 0.183 - O 0.048 -0.006 -0.046 0.014 0.049 -0.013 0.477 0.002 -0.186 - O -0.041 -0.007 0.007 -0.032 0.067 0.022 -0.154 -0.055 0.182 - C -0.003 0.016 0.022 0.251 -0.110 0.016 -0.087 0.016 -0.110 - C 0.049 0.010 0.028 -0.241 -0.114 -0.004 -0.081 -0.017 -0.111 - H -0.530 -0.030 -0.071 0.334 -0.076 0.015 0.172 0.007 -0.048 - H 0.459 0.035 -0.047 0.543 -0.033 0.014 -0.504 -0.015 -0.057 - H 0.559 -0.024 -0.036 -0.264 -0.056 -0.037 -0.507 0.011 -0.059 - H -0.408 0.040 -0.056 -0.588 -0.063 -0.050 0.164 -0.004 -0.052 - TransDip -0.003 0.000 -0.045 0.001 -0.012 -0.008 -0.145 0.000 -0.042 - - Mode: 7 8 9 - Frequency: 744.01 783.33 898.55 - Force Cnst: 5.0449 0.3774 0.7437 - Red. Mass: 15.4686 1.0439 1.5634 - IR Active: YES YES YES - IR Intens: 2.899 1.962 261.638 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.101 -0.593 -0.153 -0.000 0.001 -0.003 -0.012 -0.050 0.056 - O 0.287 -0.002 0.322 0.006 0.000 0.003 -0.054 -0.029 -0.107 - O -0.102 0.596 -0.156 -0.000 -0.001 -0.003 -0.004 0.078 0.068 - C -0.042 0.006 -0.010 -0.001 0.001 0.040 -0.034 -0.052 -0.014 - C -0.041 -0.006 -0.009 0.001 -0.003 0.040 -0.032 0.051 -0.005 - H -0.065 -0.016 -0.001 -0.017 0.436 -0.211 0.581 0.135 0.016 - H -0.105 0.020 0.009 -0.024 -0.457 -0.234 0.352 0.045 -0.022 - H -0.115 -0.020 0.010 -0.033 0.468 -0.231 0.518 -0.050 -0.034 - H -0.065 0.015 -0.001 -0.016 -0.423 -0.213 0.441 -0.113 -0.000 - TransDip -0.014 -0.002 0.053 -0.043 0.002 -0.014 0.517 -0.027 -0.005 - - Mode: 10 11 12 - Frequency: 934.59 942.69 975.02 - Force Cnst: 1.4070 0.7796 0.8182 - Red. Mass: 2.7340 1.4889 1.4609 - IR Active: YES YES YES - IR Intens: 53.231 11.583 28.580 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O 0.045 -0.140 0.076 0.024 -0.050 0.033 0.003 -0.020 0.013 - O -0.010 0.260 -0.020 0.008 0.117 0.014 0.008 0.052 0.013 - O -0.049 -0.114 -0.053 -0.028 -0.065 -0.047 -0.008 -0.036 -0.028 - C -0.002 -0.015 0.025 0.060 0.013 -0.020 -0.131 -0.017 -0.016 - C -0.017 0.009 -0.029 -0.067 0.005 0.021 0.122 -0.022 0.017 - H -0.288 -0.008 -0.043 0.224 -0.031 0.042 0.640 0.153 0.060 - H 0.596 0.040 -0.045 -0.644 -0.083 0.044 0.222 0.135 0.013 - H -0.387 0.006 0.033 0.656 -0.083 -0.045 -0.166 0.104 -0.008 - H 0.533 -0.066 0.046 -0.213 -0.044 -0.040 -0.630 0.135 -0.054 - TransDip 0.090 0.215 -0.001 -0.027 0.105 0.001 -0.022 0.170 0.003 - - Mode: 13 14 15 - Frequency: 1014.45 1206.57 1218.06 - Force Cnst: 1.7264 2.2769 1.3100 - Red. Mass: 2.8472 2.6545 1.4986 - IR Active: YES YES YES - IR Intens: 25.608 18.665 0.102 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.053 0.127 -0.113 0.030 -0.035 0.029 0.001 -0.001 0.006 - O 0.119 -0.021 0.202 -0.037 0.001 -0.061 -0.002 -0.002 -0.003 - O -0.045 -0.105 -0.097 0.029 0.034 0.030 0.002 0.003 -0.003 - C -0.076 0.043 0.008 -0.008 0.259 0.019 0.003 0.013 -0.148 - C -0.093 -0.041 -0.001 -0.004 -0.259 -0.014 -0.005 -0.020 0.148 - H 0.312 0.197 0.010 -0.049 0.502 -0.102 -0.042 -0.431 0.094 - H 0.463 0.180 -0.005 -0.052 0.388 0.080 0.020 0.509 0.145 - H 0.410 -0.190 0.002 -0.039 -0.482 0.098 -0.025 0.475 -0.136 - H 0.489 -0.212 0.027 -0.052 -0.418 -0.092 0.051 -0.470 -0.102 - TransDip -0.157 -0.025 0.029 -0.138 0.000 0.003 -0.010 -0.003 0.001 - - Mode: 16 17 18 - Frequency: 1452.53 1520.02 3201.07 - Force Cnst: 1.3859 1.8491 6.4142 - Red. Mass: 1.1149 1.3583 1.0624 - IR Active: YES YES YES - IR Intens: 7.927 11.280 2.698 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O 0.000 -0.000 0.001 0.005 -0.006 0.004 -0.000 -0.000 -0.000 - O -0.000 0.002 -0.000 -0.005 -0.000 -0.008 0.000 0.000 0.000 - O -0.000 -0.000 -0.001 0.005 0.006 0.004 -0.000 -0.000 0.000 - C 0.015 -0.068 0.005 -0.023 0.124 0.002 -0.003 0.008 0.008 - C -0.015 -0.068 -0.007 -0.021 -0.124 -0.003 0.018 0.053 -0.041 - H -0.107 0.419 -0.281 0.107 -0.378 0.309 0.034 -0.085 -0.161 - H -0.101 0.374 0.279 0.117 -0.356 -0.310 0.010 -0.036 0.067 - H 0.095 0.372 -0.271 0.109 0.348 -0.299 -0.045 -0.160 -0.301 - H 0.102 0.425 0.291 0.103 0.385 0.316 -0.166 -0.443 0.783 - TransDip -0.001 0.090 0.002 -0.107 -0.001 0.006 0.035 0.033 -0.022 - - Mode: 19 20 21 - Frequency: 3224.16 3337.04 3362.11 - Force Cnst: 6.4894 7.3021 7.3908 - Red. Mass: 1.0595 1.1130 1.1097 - IR Active: YES YES YES - IR Intens: 4.216 0.455 2.350 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.001 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 - O 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 - O -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 - C 0.020 -0.058 -0.026 -0.003 0.017 -0.090 -0.001 0.008 -0.036 - C 0.004 0.014 -0.007 0.003 0.011 0.033 -0.006 -0.025 -0.085 - H -0.160 0.398 0.732 -0.084 0.214 0.373 -0.036 0.092 0.159 - H -0.069 0.238 -0.421 0.120 -0.413 0.688 0.048 -0.165 0.270 - H -0.011 -0.037 -0.067 -0.050 -0.178 -0.310 0.122 0.432 0.744 - H -0.033 -0.088 0.151 0.018 0.050 -0.083 -0.059 -0.160 0.264 - TransDip 0.056 -0.021 -0.027 -0.011 0.002 -0.019 -0.036 -0.002 -0.033 - - STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM - - This Molecule has 1 Imaginary Frequencies - Zero point vibrational energy: 37.973 kcal/mol - - Atom 1 Element O Has Mass 15.99491 - Atom 2 Element O Has Mass 15.99491 - Atom 3 Element O Has Mass 15.99491 - Atom 4 Element C Has Mass 12.00000 - Atom 5 Element C Has Mass 12.00000 - Atom 6 Element H Has Mass 1.00783 - Atom 7 Element H Has Mass 1.00783 - Atom 8 Element H Has Mass 1.00783 - Atom 9 Element H Has Mass 1.00783 - Molecular Mass: 76.016050 amu - Principal axes and moments of inertia in amu*Bohr^2: - 1 2 3 - Eigenvalues -- 228.32110 417.73439 590.81909 - X 0.99999 -0.00039 -0.00341 - Y 0.00039 1.00000 0.00033 - Z 0.00341 -0.00033 0.99999 - Rotational Symmetry Number is 1 - The Molecule is an Asymmetric Top - Translational Enthalpy: 0.889 kcal/mol - Rotational Enthalpy: 0.889 kcal/mol - Vibrational Enthalpy: 39.441 kcal/mol - gas constant (RT): 0.592 kcal/mol - Translational Entropy: 38.900 cal/mol.K - Rotational Entropy: 25.536 cal/mol.K - Vibrational Entropy: 7.556 cal/mol.K - - Total Enthalpy: 41.811 kcal/mol - Total Entropy: 71.992 cal/mol.K - Total job time: 323.58s(wall), 2585.17s(cpu) - Wed May 7 07:29:49 2025 - - ************************************************************* - * * - * Thank you very much for using Q-Chem. 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Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, - Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge, - G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania, - A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach, - A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker, - Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh, - K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk, - S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim, - P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov, - Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, - A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, - Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal, - Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, - M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar, - E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich, - S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, - J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad, - J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini, - Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager, - E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, - F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, - P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen, - W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su, - E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi, - N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel, - Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, - S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, - Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, - N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, - Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, - R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, - W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, - W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, - Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, - C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, - J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, - L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, - A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, - T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, - S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov - - Contributors to earlier versions of Q-Chem not listed above: - R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, - K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, - G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, - Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, - R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, - L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, - J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, - A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, - C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, - W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, - Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, - L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, - D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, - T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, - J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, - M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, - A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, - V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, - C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao - - Please cite Q-Chem as follows: - "Software for the frontiers of quantum chemistry: - An overview of developments in the Q-Chem 5 package" - J. Chem. Phys. 155, 084801 (2021) - https://doi.org/10.1063/5.0055522 (open access) - - Q-Chem 6.0.2 for Intel X86 EM64T Linux - - Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). - http://arma.sourceforge.net/ - - Q-Chem begins on Wed May 7 07:29:50 2025 - - Host: argon-itf-bx38-11.hpc -0 - - Scratch files written to /localscratch/Users/jonmarks/qchem10957// - Processing $rem in /Users/jonmarks/qchem/config/preferences: - Processing $rem in /Users/jonmarks/.qchemrc: - - Checking the input file for inconsistencies... ...done. - --------------------------------------------------------------- -User input: --------------------------------------------------------------- - -$molecule -read -$end - -$rem -jobtype ts -method wB97x-v -basis def2-tzvp -scf_max_cycles 500 -geom_opt_max_cycles 500 -geom_opt_hessian read -scf_guess read -$end - --------------------------------------------------------------- - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.8510652595 -1.0899992844 0.2387226681 - 2 O -1.2718842755 -0.0063108093 -0.4008837412 - 3 O -0.8563682678 1.0900670058 0.2284637218 - 4 C 1.4458385338 -0.7042503500 -0.0382662072 - 5 C 1.4348735550 0.7101876182 -0.0254996733 - 6 H 1.6722871095 -1.2194167897 -0.9617774189 - 7 H 1.6216122643 -1.2512902901 0.8701382755 - 8 H 1.6019331150 1.2435274825 0.8892351705 - 9 H 1.6544374014 1.2415006908 -0.9454219339 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 172.26763702 hartrees - There are 20 alpha and 20 beta electrons - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - - Total QAlloc Memory Limit 2000 MB - Mega-Array Size 188 MB - MEM_STATIC part 192 MB - - A cutoff of 1.0D-12 yielded 2451 shell pairs - There are 16099 function pairs ( 21029 Cartesian) - Smallest overlap matrix eigenvalue = 3.40E-04 - - Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 - - Standard Electronic Orientation quadrupole field applied - Nucleus-field energy = 0.0000000185 hartrees - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - using 8 threads for integral computing - ------------------------------------------------------- - OpenMP Integral computing Module - Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh - ------------------------------------------------------- - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -303.9944734448 1.07e-09 - 2 -303.9944734448 1.05e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 14.09s wall 2.00s - SCF energy in the final basis set = -303.9944734448 - Total energy in the final basis set = -303.9944734448 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4388 -19.3026 -19.3018 -10.3130 -10.3124 -1.4003 -1.1458 -0.9195 - -0.8851 -0.7371 -0.6522 -0.6489 -0.6470 -0.6032 -0.5436 -0.4927 - -0.4411 -0.4304 -0.4183 -0.3676 - -- Virtual -- - -0.0722 0.0668 0.1317 0.1564 0.1568 0.1724 0.2166 0.2306 - 0.2672 0.2856 0.2884 0.3282 0.3660 0.3695 0.4465 0.4813 - 0.4897 0.5031 0.5138 0.5166 0.5232 0.5611 0.5703 0.5830 - 0.6004 0.6145 0.6309 0.6712 0.7047 0.7071 0.7832 0.8081 - 0.8377 0.8935 0.9437 0.9690 1.0035 1.0097 1.0578 1.1196 - 1.1597 1.2396 1.2422 1.2930 1.3322 1.3938 1.4537 1.5119 - 1.5170 1.5563 1.6195 1.6500 1.6756 1.7140 1.7316 1.7870 - 1.8354 1.8828 1.8908 1.8920 1.9674 1.9703 2.0346 2.0509 - 2.0866 2.1237 2.1598 2.1779 2.1794 2.2623 2.3335 2.3375 - 2.3473 2.3756 2.5199 2.5222 2.5784 2.5896 2.6148 2.6352 - 2.6604 2.7138 2.7474 2.7569 2.7705 2.8423 2.8611 2.8716 - 2.8887 2.9499 2.9740 2.9813 3.0035 3.1182 3.1417 3.1835 - 3.2060 3.2447 3.2601 3.2854 3.3348 3.3732 3.4149 3.5423 - 3.5808 3.5903 3.7388 3.8368 4.0799 4.2118 4.2173 4.2297 - 4.2712 4.3136 4.4784 4.5754 4.6217 4.6442 4.6564 4.7387 - 4.7752 4.8211 4.8364 4.9374 4.9605 5.2271 5.2333 5.2523 - 5.2573 5.2792 5.4144 5.4432 5.6952 5.9544 6.1790 6.1923 - 6.3029 6.3383 6.3553 6.4294 6.4609 6.4764 6.4823 6.5159 - 6.5476 6.5653 7.0090 7.0246 7.0497 7.1768 7.3826 7.4974 - 8.3579 8.6655 22.1272 22.4912 43.2957 43.6340 43.9632 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.190981 - 2 O 0.214703 - 3 O -0.193037 - 4 C -0.214726 - 5 C -0.211972 - 6 H 0.150443 - 7 H 0.147504 - 8 H 0.147578 - 9 H 0.150489 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - -0.0000 - Dipole Moment (Debye) - X 2.1711 Y -0.0042 Z -0.5140 - Tot 2.2311 - Quadrupole Moments (Debye-Ang) - XX -27.5072 XY 0.0116 YY -29.9184 - XZ 0.1893 YZ 0.0208 ZZ -28.0104 - Octopole Moments (Debye-Ang^2) - XXX -15.3757 XXY -0.1291 XYY 2.6056 - YYY 0.0121 XXZ -0.2254 XYZ 0.0040 - YYZ 0.6508 XZZ -0.8770 YZZ -0.0026 - ZZZ -0.6194 - Hexadecapole Moments (Debye-Ang^3) - XXXX -307.9220 XXXY -0.1423 XXYY -73.1554 - XYYY 0.0481 YYYY -163.7424 XXXZ -0.2218 - XXYZ 0.0278 XYYZ 0.2066 YYYZ -0.0491 - XXZZ -53.3687 XYZZ 0.0123 YYZZ -31.1271 - XZZZ 0.8884 YZZZ 0.0414 ZZZZ -46.4941 - ----------------------------------------------------------------- - Calculating analytic gradient of the SCF energy - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0095929 -0.0375677 0.0097924 -0.0041302 -0.0052193 0.0083890 - 2 -0.0431460 -0.0016081 0.0448734 -0.0521576 0.0521411 0.0022168 - 3 0.0329699 -0.0609817 0.0328768 -0.0005129 0.0053509 0.0034948 - 7 8 9 - 1 0.0054091 0.0051512 0.0085827 - 2 0.0028499 -0.0037452 -0.0014242 - 3 -0.0063560 -0.0080354 0.0011937 - Max gradient component = 6.098E-02 - RMS gradient = 2.526E-02 - Gradient time: CPU 21.21 s wall 2.67 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 79 0 0 0 0 0 0 - - Cartesian Hessian read from HESS file - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Transition State - - Optimization Cycle: 1 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.8510652595 -1.0899992844 0.2387226681 - 2 O -1.2718842755 -0.0063108093 -0.4008837412 - 3 O -0.8563682678 1.0900670058 0.2284637218 - 4 C 1.4458385338 -0.7042503500 -0.0382662072 - 5 C 1.4348735550 0.7101876182 -0.0254996733 - 6 H 1.6722871095 -1.2194167897 -0.9617774189 - 7 H 1.6216122643 -1.2512902901 0.8701382755 - 8 H 1.6019331150 1.2435274825 0.8892351705 - 9 H 1.6544374014 1.2415006908 -0.9454219339 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -303.994473445 - - - Attempting to generate delocalized internal coordinates - - Transforming Cartesian Hessian to Internal Coordinates - Hessian Transformation does not Include Derivative of B-matrix - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - -0.022762 0.005004 0.008850 0.013082 0.014464 0.017399 - 0.018042 0.022799 0.036295 0.047695 0.049751 0.053810 - 0.080675 0.208786 0.212482 0.320946 0.339499 0.355757 - 0.365581 0.372310 0.391871 - - Transition state search - taking P-RFO step - Searching for Lamda that Maximizes Along the Lowest mode - Value Taken Lamda = 0.00128587 - Searching for Lamda that Minimizes Along All other modes - Value Taken Lamda = -0.02919384 - Calculated Step too Large. Step scaled by 0.646061 - Step Taken. Stepsize is 0.300000 - - Maximum Tolerance Cnvgd? - Gradient 0.065271 0.000300 NO - Displacement 0.203392 0.001200 NO - Energy change ********* 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.276174 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.8071994951 -1.0621022185 0.2128651983 - 2 O -1.2022572486 -0.0055064000 -0.3932222955 - 3 O -0.8127124169 1.0596806713 0.2025199204 - 4 C 1.4345890349 -0.6846213538 -0.0293827927 - 5 C 1.4249128200 0.6910709592 -0.0180658787 - 6 H 1.6081861796 -1.2132342212 -0.9583993330 - 7 H 1.6154890914 -1.2391922465 0.8800735528 - 8 H 1.5972993888 1.2328845034 0.8990700192 - 9 H 1.5933568219 1.2350355801 -0.9407475293 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 177.00391614 hartrees - There are 20 alpha and 20 beta electrons - Applying Cartesian multipole field - Component Value - --------- ----- - (2,0,0) 1.00000E-11 - (0,2,0) 2.00000E-10 - (0,0,2) -3.00000E-10 - Nucleus-field energy = 0.0000000176 hartrees - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - A cutoff of 1.0D-12 yielded 2463 shell pairs - There are 16139 function pairs ( 21077 Cartesian) - Smallest overlap matrix eigenvalue = 2.58E-04 - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.0032149722 1.04e-03 - 2 -304.0068849355 1.97e-04 - 3 -304.0071012329 1.20e-04 - 4 -304.0071457873 5.78e-05 - 5 -304.0071559015 3.01e-05 - 6 -304.0071593619 8.61e-06 - 7 -304.0071596865 6.10e-06 - 8 -304.0071599171 2.17e-06 - 9 -304.0071599476 4.92e-07 - 10 -304.0071599532 2.43e-07 - 11 -304.0071599541 8.13e-08 - 12 -304.0071599543 3.40e-08 - 13 -304.0071599543 1.76e-08 - 14 -304.0071599543 9.57e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 99.51s wall 13.00s - SCF energy in the final basis set = -304.0071599543 - Total energy in the final basis set = -304.0071599543 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4475 -19.3009 -19.3007 -10.3021 -10.3015 -1.4461 -1.1746 -0.9220 - -0.8763 -0.7319 -0.6754 -0.6678 -0.6633 -0.6018 -0.5447 -0.4841 - -0.4426 -0.4370 -0.4223 -0.3665 - -- Virtual -- - -0.0584 0.0825 0.1337 0.1610 0.1616 0.2032 0.2210 0.2679 - 0.2696 0.2907 0.2915 0.3356 0.3717 0.3733 0.4535 0.4807 - 0.4916 0.5082 0.5163 0.5240 0.5251 0.5517 0.5831 0.5873 - 0.6050 0.6266 0.6356 0.6725 0.7165 0.7172 0.7956 0.8149 - 0.8393 0.9039 0.9379 0.9675 1.0000 1.0183 1.0704 1.1364 - 1.1664 1.2397 1.2654 1.3065 1.3273 1.4116 1.4610 1.5270 - 1.5293 1.5549 1.6124 1.6711 1.6831 1.7270 1.7524 1.8046 - 1.8334 1.8886 1.8953 1.9117 1.9797 1.9830 2.0675 2.0840 - 2.1207 2.1489 2.1868 2.1896 2.1998 2.2946 2.3555 2.3732 - 2.3881 2.4030 2.5254 2.5270 2.5732 2.5794 2.6262 2.6348 - 2.6795 2.7417 2.7613 2.7797 2.7942 2.8879 2.9032 2.9104 - 2.9429 2.9506 3.0029 3.0160 3.0204 3.1457 3.1658 3.1875 - 3.2197 3.2581 3.2879 3.3007 3.3430 3.4043 3.4337 3.5856 - 3.6024 3.6238 3.7709 3.8509 4.1454 4.2292 4.2377 4.2522 - 4.3535 4.3857 4.5092 4.6237 4.6285 4.6366 4.6449 4.7495 - 4.7605 4.8057 4.8496 4.9879 5.0077 5.2297 5.2330 5.2609 - 5.2684 5.3146 5.4761 5.5166 5.7874 6.0672 6.2727 6.2817 - 6.3456 6.3830 6.4068 6.4746 6.4914 6.5152 6.5324 6.5531 - 6.6113 6.6487 7.0573 7.0931 7.1901 7.2540 7.4890 7.6237 - 8.4956 8.8544 22.1299 22.6022 43.3945 43.6915 43.9833 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.192382 - 2 O 0.247713 - 3 O -0.192570 - 4 C -0.223981 - 5 C -0.222428 - 6 H 0.148525 - 7 H 0.143259 - 8 H 0.143203 - 9 H 0.148660 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - -0.0000 - Dipole Moment (Debye) - X 1.7400 Y 0.0040 Z -0.4968 - Tot 1.8095 - Quadrupole Moments (Debye-Ang) - XX -27.8081 XY -0.0015 YY -29.9426 - XZ 0.2418 YZ 0.0172 ZZ -27.9172 - Octopole Moments (Debye-Ang^2) - XXX -19.0398 XXY -0.0957 XYY 1.2373 - YYY 0.0492 XXZ 0.3580 XYZ -0.0033 - YYZ 0.6621 XZZ -1.8277 YZZ 0.0052 - ZZZ -0.2094 - Hexadecapole Moments (Debye-Ang^3) - XXXX -295.7785 XXXY -0.1996 XXYY -70.4639 - XYYY -0.0317 YYYY -157.3851 XXXZ -0.5881 - XXYZ 0.0157 XYYZ -0.0482 YYYZ -0.0475 - XXZZ -51.4200 XYZZ -0.0168 YYZZ -30.1130 - XZZZ -0.1291 YZZZ 0.0612 ZZZZ -45.5870 - ----------------------------------------------------------------- - Calculating analytic gradient of the SCF energy - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0017345 -0.0119304 0.0018299 -0.0068434 -0.0074197 0.0066544 - 2 -0.0111211 -0.0002849 0.0115254 -0.0198450 0.0198000 0.0019143 - 3 0.0121774 -0.0212661 0.0119093 -0.0010872 0.0015845 0.0018153 - 7 8 9 - 1 0.0047406 0.0046109 0.0066231 - 2 0.0014103 -0.0018117 -0.0015874 - 3 -0.0026144 -0.0033399 0.0008211 - Max gradient component = 2.127E-02 - RMS gradient = 9.036E-03 - Gradient time: CPU 21.32 s wall 2.68 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 79 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.798289 Powell 0.201711 Murtagh-Sargent - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Transition State - - Optimization Cycle: 2 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.8071994951 -1.0621022185 0.2128651983 - 2 O -1.2022572486 -0.0055064000 -0.3932222955 - 3 O -0.8127124169 1.0596806713 0.2025199204 - 4 C 1.4345890349 -0.6846213538 -0.0293827927 - 5 C 1.4249128200 0.6910709592 -0.0180658787 - 6 H 1.6081861796 -1.2132342212 -0.9583993330 - 7 H 1.6154890914 -1.2391922465 0.8800735528 - 8 H 1.5972993888 1.2328845034 0.8990700192 - 9 H 1.5933568219 1.2350355801 -0.9407475293 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -304.007159954 - - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.707326 Powell 0.292674 Murtagh-Sargent - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - -0.027088 0.005004 0.008849 0.013053 0.014026 0.014479 - 0.017841 0.022692 0.036295 0.047722 0.049752 0.053801 - 0.080671 0.210894 0.212438 0.334601 0.340209 0.357133 - 0.365819 0.372574 0.410366 - - Transition state search - taking P-RFO step - Searching for Lamda that Maximizes Along the Lowest mode - Value Taken Lamda = 0.00005461 - Searching for Lamda that Minimizes Along All other modes - Value Taken Lamda = -0.00686136 - Calculated Step too Large. Step scaled by 0.647849 - Step Taken. Stepsize is 0.300000 - - Maximum Tolerance Cnvgd? - Gradient 0.019308 0.000300 NO - Displacement 0.192292 0.001200 NO - Energy change -0.012687 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.209250 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.7785896017 -1.0588463794 0.1939230473 - 2 O -1.1640742722 -0.0062765442 -0.3979948317 - 3 O -0.7859027508 1.0539870495 0.1857426765 - 4 C 1.4529536563 -0.6754952588 -0.0223615861 - 5 C 1.4454307657 0.6833193239 -0.0121636121 - 6 H 1.5456823969 -1.2220498121 -0.9529901583 - 7 H 1.6078393179 -1.2385786611 0.8885771243 - 8 H 1.5917231335 1.2340368356 0.9071110893 - 9 H 1.5366015304 1.2439187204 -0.9351328878 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 178.41837821 hartrees - There are 20 alpha and 20 beta electrons - Applying Cartesian multipole field - Component Value - --------- ----- - (2,0,0) 1.00000E-11 - (0,2,0) 2.00000E-10 - (0,0,2) -3.00000E-10 - Nucleus-field energy = 0.0000000174 hartrees - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - A cutoff of 1.0D-12 yielded 2465 shell pairs - There are 16145 function pairs ( 21083 Cartesian) - Smallest overlap matrix eigenvalue = 2.26E-04 - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.0089051564 5.14e-04 - 2 -304.0101054313 1.09e-04 - 3 -304.0102114556 5.24e-05 - 4 -304.0102302053 2.32e-05 - 5 -304.0102352015 1.12e-05 - 6 -304.0102360931 5.41e-06 - 7 -304.0102363136 4.16e-06 - 8 -304.0102364201 1.44e-06 - 9 -304.0102364430 8.62e-07 - 10 -304.0102364556 3.88e-07 - 11 -304.0102364607 1.41e-07 - 12 -304.0102364617 5.18e-08 - 13 -304.0102364617 1.76e-08 - 14 -304.0102364617 4.03e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 100.14s wall 12.00s - SCF energy in the final basis set = -304.0102364617 - Total energy in the final basis set = -304.0102364617 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4529 -19.3017 -19.3015 -10.2969 -10.2962 -1.4606 -1.1857 -0.9230 - -0.8745 -0.7308 -0.6846 -0.6754 -0.6671 -0.6010 -0.5453 -0.4815 - -0.4436 -0.4393 -0.4256 -0.3664 - -- Virtual -- - -0.0565 0.0905 0.1351 0.1616 0.1626 0.2102 0.2202 0.2688 - 0.2809 0.2914 0.2943 0.3411 0.3733 0.3785 0.4584 0.4787 - 0.4939 0.5028 0.5236 0.5243 0.5358 0.5455 0.5863 0.5870 - 0.6043 0.6369 0.6379 0.6728 0.7211 0.7345 0.8049 0.8084 - 0.8296 0.9069 0.9329 0.9361 0.9971 1.0239 1.0794 1.1515 - 1.1719 1.2310 1.2800 1.3110 1.3279 1.4173 1.4617 1.5284 - 1.5406 1.5564 1.6089 1.6812 1.6832 1.7321 1.7655 1.8095 - 1.8301 1.8707 1.8997 1.9082 1.9843 1.9895 2.0686 2.0907 - 2.1547 2.1560 2.1935 2.2028 2.2084 2.3048 2.3762 2.3985 - 2.4109 2.4191 2.4853 2.5378 2.5634 2.5701 2.6297 2.6316 - 2.7000 2.7507 2.7629 2.7865 2.7990 2.8980 2.9106 2.9538 - 2.9555 2.9860 3.0020 3.0155 3.0479 3.1502 3.1604 3.1810 - 3.2360 3.2623 3.2936 3.2954 3.3609 3.4031 3.4504 3.5833 - 3.6022 3.6104 3.7812 3.8303 4.1824 4.2162 4.2560 4.2656 - 4.3719 4.4159 4.5261 4.6214 4.6232 4.6450 4.6682 4.7443 - 4.7681 4.8033 4.8553 5.0217 5.0340 5.2323 5.2327 5.2635 - 5.2706 5.3276 5.4963 5.5396 5.8076 6.0882 6.2836 6.3051 - 6.3516 6.4063 6.4231 6.4844 6.4924 6.5291 6.5454 6.5586 - 6.6225 6.6728 7.0619 7.1154 7.2328 7.2745 7.5181 7.6538 - 8.5243 8.8989 22.1379 22.6506 43.4223 43.7093 43.9837 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.190952 - 2 O 0.259556 - 3 O -0.191245 - 4 C -0.232275 - 5 C -0.230938 - 6 H 0.150134 - 7 H 0.142795 - 8 H 0.142627 - 9 H 0.150298 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X 1.4474 Y 0.0031 Z -0.4768 - Tot 1.5239 - Quadrupole Moments (Debye-Ang) - XX -28.3131 XY 0.0026 YY -29.8293 - XZ 0.3185 YZ 0.0136 ZZ -27.8700 - Octopole Moments (Debye-Ang^2) - XXX -22.5798 XXY -0.0788 XYY 0.2608 - YYY 0.0771 XXZ 0.8517 XYZ -0.0099 - YYZ 0.7423 XZZ -2.7048 YZZ 0.0107 - ZZZ 0.2025 - Hexadecapole Moments (Debye-Ang^3) - XXXX -295.9045 XXXY -0.2446 XXYY -70.3272 - XYYY -0.1265 YYYY -155.5334 XXXZ -0.8727 - XXYZ -0.0217 XYYZ -0.3545 YYYZ -0.0854 - XXZZ -51.4286 XYZZ -0.0462 YYZZ -29.7835 - XZZZ -1.0228 YZZZ 0.0326 ZZZZ -45.2162 - ----------------------------------------------------------------- - Calculating analytic gradient of the SCF energy - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0013245 -0.0039746 0.0014548 -0.0045259 -0.0048396 0.0030555 - 2 -0.0033136 -0.0002129 0.0035801 -0.0054916 0.0054618 0.0009399 - 3 0.0042252 -0.0073636 0.0041397 -0.0004146 0.0005871 0.0009366 - 7 8 9 - 1 0.0022479 0.0021251 0.0031324 - 2 0.0005579 -0.0006958 -0.0008258 - 3 -0.0012256 -0.0014693 0.0005844 - Max gradient component = 7.364E-03 - RMS gradient = 3.180E-03 - Gradient time: CPU 21.47 s wall 2.70 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 79 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.968352 Powell 0.031648 Murtagh-Sargent - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Transition State - - Optimization Cycle: 3 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.7785896017 -1.0588463794 0.1939230473 - 2 O -1.1640742722 -0.0062765442 -0.3979948317 - 3 O -0.7859027508 1.0539870495 0.1857426765 - 4 C 1.4529536563 -0.6754952588 -0.0223615861 - 5 C 1.4454307657 0.6833193239 -0.0121636121 - 6 H 1.5456823969 -1.2220498121 -0.9529901583 - 7 H 1.6078393179 -1.2385786611 0.8885771243 - 8 H 1.5917231335 1.2340368356 0.9071110893 - 9 H 1.5366015304 1.2439187204 -0.9351328878 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -304.010236462 - - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.755066 Powell 0.244934 Murtagh-Sargent - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - -0.026424 0.004985 0.008846 0.013094 0.014467 0.016255 - 0.017838 0.022653 0.036295 0.047913 0.049752 0.053825 - 0.080670 0.211425 0.212613 0.334529 0.340193 0.357219 - 0.365842 0.372576 0.415084 - - Transition state search - taking P-RFO step - Searching for Lamda that Maximizes Along the Lowest mode - Value Taken Lamda = 0.00009576 - Searching for Lamda that Minimizes Along All other modes - Value Taken Lamda = -0.00121244 - Step Taken. Stepsize is 0.246316 - - Maximum Tolerance Cnvgd? - Gradient 0.006305 0.000300 NO - Displacement 0.159586 0.001200 NO - Energy change -0.003077 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.207117 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.7477850678 -1.0599978092 0.1747212460 - 2 O -1.1300285684 -0.0067319996 -0.4128124540 - 3 O -0.7577649666 1.0525100563 0.1704780312 - 4 C 1.4620940030 -0.6739013069 -0.0148757683 - 5 C 1.4568895565 0.6830251440 -0.0057176436 - 6 H 1.4832115945 -1.2316309592 -0.9442530888 - 7 H 1.6094247406 -1.2375725086 0.8984958434 - 8 H 1.5983791594 1.2348031134 0.9159121955 - 9 H 1.4772437250 1.2535115434 -0.9272375000 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 179.27166116 hartrees - There are 20 alpha and 20 beta electrons - Applying Cartesian multipole field - Component Value - --------- ----- - (2,0,0) 1.00000E-11 - (0,2,0) 2.00000E-10 - (0,0,2) -3.00000E-10 - Nucleus-field energy = 0.0000000174 hartrees - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - A cutoff of 1.0D-12 yielded 2471 shell pairs - There are 16163 function pairs ( 21103 Cartesian) - Smallest overlap matrix eigenvalue = 2.17E-04 - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.0099800717 3.50e-04 - 2 -304.0106540819 7.59e-05 - 3 -304.0107251374 3.07e-05 - 4 -304.0107339489 2.59e-05 - 5 -304.0107373891 9.59e-06 - 6 -304.0107384555 4.66e-06 - 7 -304.0107388052 3.03e-06 - 8 -304.0107390239 2.32e-06 - 9 -304.0107390951 1.04e-06 - 10 -304.0107391228 2.45e-07 - 11 -304.0107391241 5.21e-08 - 12 -304.0107391241 1.55e-08 - 13 -304.0107391241 4.11e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 93.63s wall 12.00s - SCF energy in the final basis set = -304.0107391241 - Total energy in the final basis set = -304.0107391241 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4520 -19.3014 -19.3013 -10.2969 -10.2962 -1.4627 -1.1879 -0.9242 - -0.8731 -0.7321 -0.6860 -0.6765 -0.6668 -0.6009 -0.5457 -0.4828 - -0.4441 -0.4390 -0.4264 -0.3652 - -- Virtual -- - -0.0553 0.0935 0.1350 0.1610 0.1628 0.2114 0.2192 0.2686 - 0.2830 0.2914 0.2951 0.3437 0.3757 0.3801 0.4619 0.4749 - 0.4965 0.5027 0.5212 0.5230 0.5412 0.5485 0.5848 0.5874 - 0.6045 0.6396 0.6415 0.6717 0.7237 0.7493 0.7915 0.8182 - 0.8194 0.9094 0.9127 0.9322 0.9959 1.0302 1.0822 1.1587 - 1.1781 1.2181 1.2850 1.3141 1.3293 1.4202 1.4594 1.5267 - 1.5461 1.5568 1.6087 1.6780 1.6922 1.7369 1.7770 1.8120 - 1.8299 1.8564 1.8994 1.9085 1.9884 1.9965 2.0626 2.0944 - 2.1571 2.1590 2.1866 2.2120 2.2435 2.3119 2.3837 2.4084 - 2.4321 2.4332 2.4471 2.5538 2.5579 2.5678 2.6266 2.6318 - 2.7083 2.7377 2.7717 2.7728 2.8215 2.9035 2.9113 2.9579 - 2.9623 3.0047 3.0127 3.0226 3.0638 3.1470 3.1633 3.1835 - 3.2451 3.2652 3.2861 3.2932 3.3757 3.4004 3.4633 3.5734 - 3.5851 3.6063 3.7934 3.8049 4.1918 4.2055 4.2574 4.2745 - 4.3759 4.4193 4.5280 4.6227 4.6233 4.6468 4.6724 4.7454 - 4.7752 4.8063 4.8608 5.0256 5.0449 5.2376 5.2379 5.2697 - 5.2746 5.3336 5.5026 5.5463 5.8118 6.0916 6.2895 6.3120 - 6.3558 6.4149 6.4337 6.4896 6.4965 6.5345 6.5520 6.5699 - 6.6355 6.6795 7.0630 7.1221 7.2428 7.2803 7.5263 7.6615 - 8.5305 8.9103 22.1441 22.6559 43.4305 43.7186 43.9873 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.191700 - 2 O 0.258874 - 3 O -0.192050 - 4 C -0.234090 - 5 C -0.232945 - 6 H 0.152771 - 7 H 0.143227 - 8 H 0.142989 - 9 H 0.152922 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X 1.3578 Y 0.0031 Z -0.4492 - Tot 1.4302 - Quadrupole Moments (Debye-Ang) - XX -28.6437 XY 0.0072 YY -29.7574 - XZ 0.4404 YZ 0.0076 ZZ -27.8475 - Octopole Moments (Debye-Ang^2) - XXX -24.9410 XXY -0.0634 XYY -0.4661 - YYY 0.1054 XXZ 1.4120 XYZ -0.0065 - YYZ 0.8810 XZZ -3.3486 YZZ 0.0191 - ZZZ 0.7524 - Hexadecapole Moments (Debye-Ang^3) - XXXX -293.5910 XXXY -0.2743 XXYY -70.0304 - XYYY -0.1991 YYYY -155.2535 XXXZ -1.2495 - XXYZ -0.0413 XYYZ -0.6646 YYYZ -0.1525 - XXZZ -51.1366 XYZZ -0.0662 YYZZ -29.7042 - XZZZ -2.0948 YZZZ -0.0269 ZZZZ -45.1282 - ----------------------------------------------------------------- - Calculating analytic gradient of the SCF energy - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0014984 -0.0011002 0.0014563 -0.0007475 -0.0008931 -0.0002814 - 2 -0.0016392 -0.0000363 0.0016695 -0.0020095 0.0020403 0.0000358 - 3 0.0006704 -0.0016823 0.0005611 0.0001358 0.0001564 0.0000588 - 7 8 9 - 1 0.0001097 0.0001571 -0.0001993 - 2 0.0000701 -0.0000774 -0.0000533 - 3 -0.0000306 0.0000373 0.0000932 - Max gradient component = 2.040E-03 - RMS gradient = 9.512E-04 - Gradient time: CPU 21.61 s wall 2.71 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 79 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.973116 Powell 0.026884 Murtagh-Sargent - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Transition State - - Optimization Cycle: 4 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.7477850678 -1.0599978092 0.1747212460 - 2 O -1.1300285684 -0.0067319996 -0.4128124540 - 3 O -0.7577649666 1.0525100563 0.1704780312 - 4 C 1.4620940030 -0.6739013069 -0.0148757683 - 5 C 1.4568895565 0.6830251440 -0.0057176436 - 6 H 1.4832115945 -1.2316309592 -0.9442530888 - 7 H 1.6094247406 -1.2375725086 0.8984958434 - 8 H 1.5983791594 1.2348031134 0.9159121955 - 9 H 1.4772437250 1.2535115434 -0.9272375000 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -304.010739124 - - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.952451 Powell 0.047549 Murtagh-Sargent - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - -0.023703 0.005281 0.008851 0.013090 0.014438 0.017774 - 0.018865 0.022839 0.036295 0.047862 0.049752 0.053834 - 0.080669 0.211266 0.212569 0.334326 0.340156 0.357249 - 0.365850 0.372567 0.416015 - - Transition state search - taking P-RFO step - Searching for Lamda that Maximizes Along the Lowest mode - Value Taken Lamda = 0.00011020 - Searching for Lamda that Minimizes Along All other modes - Value Taken Lamda = -0.00005089 - Step Taken. Stepsize is 0.086162 - - Maximum Tolerance Cnvgd? - Gradient 0.002158 0.000300 NO - Displacement 0.054906 0.001200 NO - Energy change -0.000503 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.047230 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.7384245922 -1.0588619948 0.1766055039 - 2 O -1.1236322892 -0.0060541077 -0.4099049777 - 3 O -0.7474518930 1.0517342617 0.1740866662 - 4 C 1.4520634979 -0.6747344812 -0.0157725245 - 5 C 1.4466731110 0.6832980734 -0.0068682432 - 6 H 1.4884712232 -1.2312253485 -0.9458452995 - 7 H 1.6025960022 -1.2378529636 0.8973986454 - 8 H 1.5908016326 1.2351488324 0.9141914153 - 9 H 1.4805674836 1.2525630021 -0.9291803245 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 179.72884361 hartrees - There are 20 alpha and 20 beta electrons - Applying Cartesian multipole field - Component Value - --------- ----- - (2,0,0) 1.00000E-11 - (0,2,0) 2.00000E-10 - (0,0,2) -3.00000E-10 - Nucleus-field energy = 0.0000000174 hartrees - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - A cutoff of 1.0D-12 yielded 2471 shell pairs - There are 16163 function pairs ( 21103 Cartesian) - Smallest overlap matrix eigenvalue = 2.17E-04 - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.0105777663 1.05e-04 - 2 -304.0106686110 3.48e-05 - 3 -304.0106862499 1.99e-05 - 4 -304.0106904482 1.22e-05 - 5 -304.0106923947 7.94e-06 - 6 -304.0106927660 2.82e-06 - 7 -304.0106929509 1.29e-06 - 8 -304.0106929940 1.01e-06 - 9 -304.0106930135 5.08e-07 - 10 -304.0106930194 1.40e-07 - 11 -304.0106930199 3.80e-08 - 12 -304.0106930199 9.32e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 87.33s wall 11.00s - SCF energy in the final basis set = -304.0106930199 - Total energy in the final basis set = -304.0106930199 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4484 -19.3004 -19.3002 -10.2983 -10.2976 -1.4610 -1.1863 -0.9255 - -0.8719 -0.7332 -0.6845 -0.6749 -0.6653 -0.6016 -0.5465 -0.4834 - -0.4439 -0.4387 -0.4252 -0.3645 - -- Virtual -- - -0.0534 0.0940 0.1345 0.1608 0.1622 0.2126 0.2189 0.2680 - 0.2838 0.2914 0.2948 0.3434 0.3760 0.3790 0.4617 0.4764 - 0.4965 0.5022 0.5206 0.5231 0.5423 0.5474 0.5857 0.5887 - 0.6047 0.6384 0.6437 0.6737 0.7239 0.7474 0.7944 0.8177 - 0.8225 0.9107 0.9172 0.9327 0.9954 1.0302 1.0810 1.1570 - 1.1772 1.2196 1.2849 1.3154 1.3296 1.4238 1.4589 1.5272 - 1.5462 1.5562 1.6083 1.6791 1.6940 1.7383 1.7806 1.8146 - 1.8301 1.8590 1.8993 1.9118 1.9891 1.9964 2.0664 2.0963 - 2.1572 2.1602 2.1890 2.2175 2.2395 2.3122 2.3798 2.4082 - 2.4292 2.4412 2.4551 2.5544 2.5608 2.5702 2.6279 2.6334 - 2.7052 2.7404 2.7750 2.7772 2.8257 2.9052 2.9155 2.9605 - 2.9641 3.0026 3.0124 3.0154 3.0637 3.1565 3.1624 3.1856 - 3.2431 3.2669 3.2908 3.2942 3.3752 3.4007 3.4653 3.5745 - 3.5901 3.6163 3.7979 3.8116 4.1899 4.2073 4.2600 4.2716 - 4.3773 4.4176 4.5258 4.6251 4.6266 4.6482 4.6690 4.7469 - 4.7795 4.8090 4.8646 5.0278 5.0407 5.2400 5.2407 5.2748 - 5.2790 5.3369 5.5030 5.5474 5.8152 6.0955 6.2948 6.3143 - 6.3599 6.4176 6.4382 6.4923 6.4991 6.5384 6.5564 6.5819 - 6.6463 6.6829 7.0663 7.1240 7.2433 7.2831 7.5283 7.6644 - 8.5341 8.9115 22.1434 22.6553 43.4364 43.7254 43.9909 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.192904 - 2 O 0.254659 - 3 O -0.193364 - 4 C -0.231461 - 5 C -0.230426 - 6 H 0.152974 - 7 H 0.143791 - 8 H 0.143589 - 9 H 0.153143 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - -0.0000 - Dipole Moment (Debye) - X 1.4433 Y 0.0036 Z -0.4482 - Tot 1.5113 - Quadrupole Moments (Debye-Ang) - XX -28.5440 XY 0.0053 YY -29.7629 - XZ 0.4092 YZ 0.0059 ZZ -27.8462 - Octopole Moments (Debye-Ang^2) - XXX -24.5616 XXY -0.0687 XYY -0.4330 - YYY 0.0971 XXZ 1.3119 XYZ -0.0026 - YYZ 0.8355 XZZ -3.3024 YZZ 0.0178 - ZZZ 0.6615 - Hexadecapole Moments (Debye-Ang^3) - XXXX -289.3035 XXXY -0.2615 XXYY -69.2828 - XYYY -0.1697 YYYY -155.2057 XXXZ -1.2324 - XXYZ -0.0453 XYYZ -0.5927 YYYZ -0.1738 - XXZZ -50.4860 XYZZ -0.0618 YYZZ -29.6720 - XZZZ -1.9444 YZZZ -0.0493 ZZZZ -45.1028 - ----------------------------------------------------------------- - Calculating analytic gradient of the SCF energy - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0001119 0.0004977 0.0001770 -0.0006084 -0.0006050 0.0000850 - 2 -0.0002103 -0.0001471 0.0003624 -0.0004306 0.0004252 -0.0000714 - 3 -0.0000477 0.0001322 -0.0000885 0.0001496 0.0001925 -0.0001761 - 7 8 9 - 1 0.0001370 0.0001439 0.0000610 - 2 0.0000114 -0.0000270 0.0000874 - 3 -0.0000232 -0.0000081 -0.0001308 - Max gradient component = 6.084E-04 - RMS gradient = 2.575E-04 - Gradient time: CPU 21.74 s wall 2.73 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 79 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.998949 Powell 0.001051 Murtagh-Sargent - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Transition State - - Optimization Cycle: 5 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.7384245922 -1.0588619948 0.1766055039 - 2 O -1.1236322892 -0.0060541077 -0.4099049777 - 3 O -0.7474518930 1.0517342617 0.1740866662 - 4 C 1.4520634979 -0.6747344812 -0.0157725245 - 5 C 1.4466731110 0.6832980734 -0.0068682432 - 6 H 1.4884712232 -1.2312253485 -0.9458452995 - 7 H 1.6025960022 -1.2378529636 0.8973986454 - 8 H 1.5908016326 1.2351488324 0.9141914153 - 9 H 1.4805674836 1.2525630021 -0.9291803245 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -304.010693020 - - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.861854 Powell 0.138146 Murtagh-Sargent - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - -0.016655 0.003583 0.008856 0.013078 0.014428 0.017834 - 0.018708 0.022816 0.036295 0.047872 0.049753 0.053982 - 0.080669 0.211726 0.213400 0.334469 0.340182 0.357252 - 0.365908 0.372645 0.416939 - - Transition state search - taking P-RFO step - Searching for Lamda that Maximizes Along the Lowest mode - Value Taken Lamda = 0.00001579 - Searching for Lamda that Minimizes Along All other modes - Value Taken Lamda = -0.00000469 - Step Taken. Stepsize is 0.036988 - - Maximum Tolerance Cnvgd? - Gradient 0.000462 0.000300 NO - Displacement 0.026291 0.001200 NO - Energy change 0.000046 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.021091 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.7321137012 -1.0590466589 0.1757491562 - 2 O -1.1214444658 -0.0056526580 -0.4101750634 - 3 O -0.7416081416 1.0510804711 0.1758357869 - 4 C 1.4485759444 -0.6750815798 -0.0157092858 - 5 C 1.4434301416 0.6838346945 -0.0071835863 - 6 H 1.4870334261 -1.2314377145 -0.9454236340 - 7 H 1.5996979733 -1.2378154097 0.8975254375 - 8 H 1.5883916801 1.2357668513 0.9136387490 - 9 H 1.4797013191 1.2523672778 -0.9295466988 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 179.88188376 hartrees - There are 20 alpha and 20 beta electrons - Applying Cartesian multipole field - Component Value - --------- ----- - (2,0,0) 1.00000E-11 - (0,2,0) 2.00000E-10 - (0,0,2) -3.00000E-10 - Nucleus-field energy = 0.0000000174 hartrees - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - A cutoff of 1.0D-12 yielded 2472 shell pairs - There are 16166 function pairs ( 21106 Cartesian) - Smallest overlap matrix eigenvalue = 2.18E-04 - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.0106483256 6.70e-05 - 2 -304.0106801154 2.06e-05 - 3 -304.0106855569 1.14e-05 - 4 -304.0106866060 1.02e-05 - 5 -304.0106871920 5.02e-06 - 6 -304.0106873768 1.53e-06 - 7 -304.0106874256 1.13e-06 - 8 -304.0106874417 5.64e-07 - 9 -304.0106874470 2.59e-07 - 10 -304.0106874498 9.54e-08 - 11 -304.0106874501 2.66e-08 - 12 -304.0106874501 6.61e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 86.54s wall 11.00s - SCF energy in the final basis set = -304.0106874501 - Total energy in the final basis set = -304.0106874501 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4464 -19.2997 -19.2997 -10.2992 -10.2985 -1.4589 -1.1845 -0.9262 - -0.8715 -0.7340 -0.6830 -0.6736 -0.6643 -0.6021 -0.5470 -0.4841 - -0.4440 -0.4382 -0.4244 -0.3642 - -- Virtual -- - -0.0527 0.0942 0.1343 0.1606 0.1620 0.2125 0.2187 0.2676 - 0.2831 0.2913 0.2945 0.3433 0.3763 0.3783 0.4617 0.4769 - 0.4964 0.5022 0.5202 0.5231 0.5428 0.5476 0.5857 0.5894 - 0.6047 0.6378 0.6450 0.6747 0.7240 0.7473 0.7947 0.8176 - 0.8239 0.9109 0.9181 0.9329 0.9951 1.0303 1.0803 1.1563 - 1.1773 1.2194 1.2847 1.3157 1.3299 1.4256 1.4581 1.5264 - 1.5465 1.5558 1.6082 1.6791 1.6946 1.7391 1.7823 1.8160 - 1.8303 1.8594 1.8989 1.9138 1.9893 1.9965 2.0675 2.0972 - 2.1557 2.1613 2.1892 2.2199 2.2396 2.3118 2.3776 2.4078 - 2.4290 2.4444 2.4569 2.5558 2.5621 2.5712 2.6281 2.6340 - 2.7043 2.7407 2.7761 2.7782 2.8289 2.9057 2.9172 2.9604 - 2.9650 3.0011 3.0125 3.0138 3.0637 3.1606 3.1610 3.1866 - 3.2424 3.2676 3.2916 3.2939 3.3759 3.4006 3.4667 3.5743 - 3.5902 3.6203 3.7999 3.8135 4.1888 4.2075 4.2610 4.2710 - 4.3762 4.4160 4.5244 4.6264 4.6291 4.6484 4.6675 4.7477 - 4.7816 4.8103 4.8657 5.0276 5.0392 5.2415 5.2425 5.2777 - 5.2809 5.3372 5.5010 5.5457 5.8153 6.0958 6.2967 6.3133 - 6.3614 6.4165 6.4396 6.4931 6.5002 6.5393 6.5572 6.5879 - 6.6512 6.6828 7.0674 7.1226 7.2391 7.2822 7.5263 7.6629 - 8.5335 8.9080 22.1439 22.6546 43.4361 43.7282 43.9925 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.193837 - 2 O 0.251443 - 3 O -0.194104 - 4 C -0.229575 - 5 C -0.228806 - 6 H 0.153315 - 7 H 0.144149 - 8 H 0.143973 - 9 H 0.153441 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X 1.4902 Y 0.0049 Z -0.4464 - Tot 1.5557 - Quadrupole Moments (Debye-Ang) - XX -28.5059 XY 0.0045 YY -29.7623 - XZ 0.4044 YZ 0.0030 ZZ -27.8426 - Octopole Moments (Debye-Ang^2) - XXX -24.4505 XXY -0.0650 XYY -0.4326 - YYY 0.1011 XXZ 1.2975 XYZ -0.0004 - YYZ 0.8287 XZZ -3.3041 YZZ 0.0214 - ZZZ 0.6592 - Hexadecapole Moments (Debye-Ang^3) - XXXX -287.5001 XXXY -0.2635 XXYY -68.9856 - XYYY -0.1773 YYYY -155.2356 XXXZ -1.2681 - XXYZ -0.0597 XYYZ -0.5805 YYYZ -0.2088 - XXZZ -50.2235 XYZZ -0.0636 YYZZ -29.6582 - XZZZ -1.9596 YZZZ -0.0848 ZZZZ -45.0923 - ----------------------------------------------------------------- - Calculating analytic gradient of the SCF energy - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 0.0000366 -0.0000469 -0.0000072 0.0000340 0.0000371 -0.0000376 - 2 -0.0003342 0.0000467 0.0002870 -0.0000110 0.0000151 -0.0000009 - 3 0.0002645 -0.0003647 0.0001455 -0.0000061 0.0000110 -0.0000181 - 7 8 9 - 1 0.0000005 -0.0000037 -0.0000128 - 2 -0.0000090 -0.0000069 0.0000134 - 3 -0.0000300 -0.0000022 0.0000001 - Max gradient component = 3.647E-04 - RMS gradient = 1.262E-04 - Gradient time: CPU 22.01 s wall 2.77 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 79 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.999999 Powell 0.000001 Murtagh-Sargent - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Transition State - - Optimization Cycle: 6 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.7321137012 -1.0590466589 0.1757491562 - 2 O -1.1214444658 -0.0056526580 -0.4101750634 - 3 O -0.7416081416 1.0510804711 0.1758357869 - 4 C 1.4485759444 -0.6750815798 -0.0157092858 - 5 C 1.4434301416 0.6838346945 -0.0071835863 - 6 H 1.4870334261 -1.2314377145 -0.9454236340 - 7 H 1.5996979733 -1.2378154097 0.8975254375 - 8 H 1.5883916801 1.2357668513 0.9136387490 - 9 H 1.4797013191 1.2523672778 -0.9295466988 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -304.010687450 - - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.999923 Powell 0.000077 Murtagh-Sargent - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - -0.015555 0.002720 0.008859 0.013012 0.014343 0.017776 - 0.018859 0.022821 0.036295 0.047747 0.049750 0.053651 - 0.080669 0.211707 0.213582 0.334719 0.340239 0.357314 - 0.365932 0.372665 0.416405 - - Transition state search - taking P-RFO step - Searching for Lamda that Maximizes Along the Lowest mode - Value Taken Lamda = 0.00000001 - Searching for Lamda that Minimizes Along All other modes - Value Taken Lamda = -0.00000165 - Step Taken. Stepsize is 0.015627 - - Maximum Tolerance Cnvgd? - Gradient 0.000405 0.000300 NO - Displacement 0.007237 0.001200 NO - Energy change 0.000006 0.000001 NO - - - New Cartesian Coordinates Obtained by Inverse Iteration - - Displacement from previous Coordinates is: 0.012260 - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.7319256187 -1.0587385380 0.1754482273 - 2 O -1.1222234266 -0.0052310730 -0.4081056217 - 3 O -0.7411108626 1.0505730993 0.1778895298 - 4 C 1.4486279935 -0.6750883527 -0.0162741861 - 5 C 1.4433832482 0.6837278134 -0.0080254610 - 6 H 1.4902263559 -1.2314685714 -0.9458624871 - 7 H 1.5969200616 -1.2377727483 0.8973937092 - 8 H 1.5859112497 1.2361497554 0.9128059223 - 9 H 1.4818551751 1.2518638891 -0.9305587712 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 179.91621125 hartrees - There are 20 alpha and 20 beta electrons - Applying Cartesian multipole field - Component Value - --------- ----- - (2,0,0) 1.00000E-11 - (0,2,0) 2.00000E-10 - (0,0,2) -3.00000E-10 - Nucleus-field energy = 0.0000000174 hartrees - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - A cutoff of 1.0D-12 yielded 2473 shell pairs - There are 16169 function pairs ( 21109 Cartesian) - Smallest overlap matrix eigenvalue = 2.18E-04 - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.0106802532 3.33e-05 - 2 -304.0106865484 7.95e-06 - 3 -304.0106873445 4.49e-06 - 4 -304.0106874454 3.85e-06 - 5 -304.0106875323 1.53e-06 - 6 -304.0106875598 6.83e-07 - 7 -304.0106875759 3.63e-07 - 8 -304.0106875804 2.30e-07 - 9 -304.0106875811 1.03e-07 - 10 -304.0106875812 2.33e-08 - 11 -304.0106875812 5.39e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 78.48s wall 9.00s - SCF energy in the final basis set = -304.0106875812 - Total energy in the final basis set = -304.0106875812 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4465 -19.2997 -19.2996 -10.2991 -10.2984 -1.4595 -1.1848 -0.9262 - -0.8714 -0.7340 -0.6833 -0.6738 -0.6644 -0.6021 -0.5470 -0.4840 - -0.4440 -0.4383 -0.4244 -0.3641 - -- Virtual -- - -0.0526 0.0942 0.1343 0.1606 0.1620 0.2129 0.2187 0.2677 - 0.2836 0.2914 0.2946 0.3432 0.3762 0.3784 0.4615 0.4771 - 0.4963 0.5020 0.5202 0.5231 0.5432 0.5478 0.5857 0.5895 - 0.6045 0.6378 0.6450 0.6751 0.7239 0.7471 0.7943 0.8176 - 0.8245 0.9105 0.9189 0.9329 0.9950 1.0299 1.0803 1.1563 - 1.1772 1.2200 1.2848 1.3158 1.3299 1.4260 1.4582 1.5266 - 1.5467 1.5558 1.6081 1.6791 1.6945 1.7390 1.7822 1.8165 - 1.8305 1.8595 1.8990 1.9141 1.9893 1.9962 2.0682 2.0973 - 2.1557 2.1615 2.1896 2.2202 2.2393 2.3119 2.3774 2.4078 - 2.4294 2.4444 2.4573 2.5552 2.5622 2.5716 2.6281 2.6341 - 2.7044 2.7409 2.7767 2.7786 2.8291 2.9059 2.9171 2.9613 - 2.9652 3.0009 3.0132 3.0140 3.0641 3.1606 3.1614 3.1869 - 3.2421 3.2677 3.2919 3.2940 3.3760 3.4006 3.4668 3.5744 - 3.5905 3.6206 3.7994 3.8145 4.1892 4.2076 4.2613 4.2712 - 4.3771 4.4163 4.5246 4.6262 4.6290 4.6487 4.6678 4.7473 - 4.7821 4.8100 4.8658 5.0283 5.0394 5.2414 5.2423 5.2776 - 5.2811 5.3380 5.5017 5.5466 5.8165 6.0972 6.2971 6.3144 - 6.3615 6.4175 6.4399 6.4935 6.5001 6.5400 6.5577 6.5883 - 6.6517 6.6840 7.0678 7.1236 7.2407 7.2833 7.5275 7.6642 - 8.5351 8.9096 22.1439 22.6549 43.4371 43.7287 43.9924 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.193833 - 2 O 0.251907 - 3 O -0.194248 - 4 C -0.229570 - 5 C -0.228921 - 6 H 0.153195 - 7 H 0.144146 - 8 H 0.144023 - 9 H 0.153302 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X 1.4852 Y 0.0046 Z -0.4471 - Tot 1.5511 - Quadrupole Moments (Debye-Ang) - XX -28.5072 XY 0.0048 YY -29.7638 - XZ 0.3922 YZ 0.0008 ZZ -27.8409 - Octopole Moments (Debye-Ang^2) - XXX -24.4704 XXY -0.0673 XYY -0.4355 - YYY 0.0967 XXZ 1.2605 XYZ 0.0041 - YYZ 0.8159 XZZ -3.3077 YZZ 0.0216 - ZZZ 0.6245 - Hexadecapole Moments (Debye-Ang^3) - XXXX -287.5420 XXXY -0.2570 XXYY -68.9832 - XYYY -0.1694 YYYY -155.1801 XXXZ -1.2376 - XXYZ -0.0666 XYYZ -0.5542 YYYZ -0.2406 - XXZZ -50.2205 XYZZ -0.0630 YYZZ -29.6446 - XZZZ -1.8690 YZZZ -0.1188 ZZZZ -45.0630 - ----------------------------------------------------------------- - Calculating analytic gradient of the SCF energy - Gradient of SCF Energy - 1 2 3 4 5 6 - 1 -0.0000626 0.0001761 -0.0000288 -0.0000319 -0.0000050 0.0000355 - 2 0.0002985 -0.0001338 -0.0001588 0.0000198 -0.0000219 0.0000056 - 3 -0.0000495 0.0001879 -0.0000525 -0.0000096 0.0000181 -0.0000180 - 7 8 9 - 1 -0.0000550 -0.0000534 0.0000250 - 2 -0.0000066 -0.0000033 0.0000004 - 3 -0.0000475 -0.0000331 0.0000042 - Max gradient component = 2.985E-04 - RMS gradient = 9.076E-05 - Gradient time: CPU 21.82 s wall 2.74 s - Geometry Optimization Parameters - NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis - 9 79 0 0 0 0 0 0 - - Cartesian Hessian Update - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.982739 Powell 0.017261 Murtagh-Sargent - - -** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** - Searching for a Transition State - - Optimization Cycle: 7 - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.7319256187 -1.0587385380 0.1754482273 - 2 O -1.1222234266 -0.0052310730 -0.4081056217 - 3 O -0.7411108626 1.0505730993 0.1778895298 - 4 C 1.4486279935 -0.6750883527 -0.0162741861 - 5 C 1.4433832482 0.6837278134 -0.0080254610 - 6 H 1.4902263559 -1.2314685714 -0.9458624871 - 7 H 1.5969200616 -1.2377727483 0.8973937092 - 8 H 1.5859112497 1.2361497554 0.9128059223 - 9 H 1.4818551751 1.2518638891 -0.9305587712 - Point Group: c1 Number of degrees of freedom: 21 - - - Energy is -304.010687581 - - Hessian updated using Powell/Murtagh-Sargent update - Mixing factors: 0.943516 Powell 0.056484 Murtagh-Sargent - - 21 Hessian modes will be used to form the next step - Hessian Eigenvalues: - -0.015841 0.004269 0.008860 0.012668 0.014195 0.017789 - 0.019093 0.022919 0.036303 0.047646 0.049743 0.053502 - 0.080670 0.211756 0.214479 0.336843 0.341438 0.359381 - 0.366147 0.372920 0.419703 - - Transition state search - taking P-RFO step - Searching for Lamda that Maximizes Along the Lowest mode - Value Taken Lamda = 0.00000003 - Searching for Lamda that Minimizes Along All other modes - Value Taken Lamda = -0.00000097 - Step Taken. Stepsize is 0.008836 - - Maximum Tolerance Cnvgd? - Gradient 0.000296 0.000300 YES - Displacement 0.004819 0.001200 NO - Energy change -0.000000 0.000001 YES - - - Distance Matrix (Angstroms) - O ( 1) O ( 2) O ( 3) C ( 4) C ( 5) H ( 6) - O ( 2) 1.265996 - O ( 3) 2.109333 1.266238 - C ( 4) 2.222332 2.685427 2.794738 - C ( 5) 2.793174 2.686460 2.222871 1.358851 - H ( 6) 2.495022 2.935598 3.383696 1.084170 2.133005 - H ( 7) 2.444746 3.258409 3.349717 1.083233 2.129676 1.846352 - H ( 8) 3.344036 3.258808 2.447360 2.129523 1.083243 3.090784 - H ( 9) 3.385699 2.938447 2.492138 2.133112 1.084125 2.483394 - H ( 7) H ( 8) - H ( 8) 2.473995 - H ( 9) 3.090783 1.846366 - - Final energy is -304.010687581189 - - - ****************************** - ** OPTIMIZATION CONVERGED ** - ****************************** - - Coordinates (Angstroms) - ATOM X Y Z - 1 O -0.7319256187 -1.0587385380 0.1754482273 - 2 O -1.1222234266 -0.0052310730 -0.4081056217 - 3 O -0.7411108626 1.0505730993 0.1778895298 - 4 C 1.4486279935 -0.6750883527 -0.0162741861 - 5 C 1.4433832482 0.6837278134 -0.0080254610 - 6 H 1.4902263559 -1.2314685714 -0.9458624871 - 7 H 1.5969200616 -1.2377727483 0.8973937092 - 8 H 1.5859112497 1.2361497554 0.9128059223 - 9 H 1.4818551751 1.2518638891 -0.9305587712 - -Z-matrix Print: -$molecule -0 1 -O -O 1 1.265996 -O 1 1.266238 2 112.814836 -C 2 2.222332 1 96.838588 3 -60.870204 0 -H 4 1.083233 2 88.388811 1 150.828056 0 -H 4 1.084170 2 91.319326 1 -92.362375 0 -C 4 1.358851 2 99.690083 1 29.650000 0 -H 7 1.083243 4 120.971379 2 93.879581 0 -H 7 1.084125 4 121.247395 2 -97.595214 0 -$end - - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4465 -19.2997 -19.2996 -10.2991 -10.2984 -1.4595 -1.1848 -0.9262 - -0.8714 -0.7340 -0.6833 -0.6738 -0.6644 -0.6021 -0.5470 -0.4840 - -0.4440 -0.4383 -0.4244 -0.3641 - -- Virtual -- - -0.0526 0.0942 0.1343 0.1606 0.1620 0.2129 0.2187 0.2677 - 0.2836 0.2914 0.2946 0.3432 0.3762 0.3784 0.4615 0.4771 - 0.4963 0.5020 0.5202 0.5231 0.5432 0.5478 0.5857 0.5895 - 0.6045 0.6378 0.6450 0.6751 0.7239 0.7471 0.7943 0.8176 - 0.8245 0.9105 0.9189 0.9329 0.9950 1.0299 1.0803 1.1563 - 1.1772 1.2200 1.2848 1.3158 1.3299 1.4260 1.4582 1.5266 - 1.5467 1.5558 1.6081 1.6791 1.6945 1.7390 1.7822 1.8165 - 1.8305 1.8595 1.8990 1.9141 1.9893 1.9962 2.0682 2.0973 - 2.1557 2.1615 2.1896 2.2202 2.2393 2.3119 2.3774 2.4078 - 2.4294 2.4444 2.4573 2.5552 2.5622 2.5716 2.6281 2.6341 - 2.7044 2.7409 2.7767 2.7786 2.8291 2.9059 2.9171 2.9613 - 2.9652 3.0009 3.0132 3.0140 3.0641 3.1606 3.1614 3.1869 - 3.2421 3.2677 3.2919 3.2940 3.3760 3.4006 3.4668 3.5744 - 3.5905 3.6206 3.7994 3.8145 4.1892 4.2076 4.2613 4.2712 - 4.3771 4.4163 4.5246 4.6262 4.6290 4.6487 4.6678 4.7473 - 4.7821 4.8100 4.8658 5.0283 5.0394 5.2414 5.2423 5.2776 - 5.2811 5.3380 5.5017 5.5466 5.8165 6.0972 6.2971 6.3144 - 6.3615 6.4175 6.4399 6.4935 6.5001 6.5400 6.5577 6.5883 - 6.6517 6.6840 7.0678 7.1236 7.2407 7.2833 7.5275 7.6642 - 8.5351 8.9096 22.1439 22.6549 43.4371 43.7287 43.9924 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.193833 - 2 O 0.251907 - 3 O -0.194248 - 4 C -0.229570 - 5 C -0.228921 - 6 H 0.153195 - 7 H 0.144146 - 8 H 0.144023 - 9 H 0.153302 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X 1.4852 Y 0.0046 Z -0.4471 - Tot 1.5511 - Quadrupole Moments (Debye-Ang) - XX -28.5072 XY 0.0048 YY -29.7638 - XZ 0.3922 YZ 0.0008 ZZ -27.8409 - Octopole Moments (Debye-Ang^2) - XXX -24.4704 XXY -0.0673 XYY -0.4355 - YYY 0.0967 XXZ 1.2605 XYZ 0.0041 - YYZ 0.8159 XZZ -3.3077 YZZ 0.0216 - ZZZ 0.6245 - Hexadecapole Moments (Debye-Ang^3) - XXXX -287.5420 XXXY -0.2570 XXYY -68.9832 - XYYY -0.1694 YYYY -155.1801 XXXZ -1.2376 - XXYZ -0.0666 XYYZ -0.5542 YYYZ -0.2406 - XXZZ -50.2205 XYZZ -0.0630 YYZZ -29.6446 - XZZZ -1.8690 YZZZ -0.1188 ZZZZ -45.0630 - ----------------------------------------------------------------- - Total job time: 90.71s(wall), 718.44s(cpu) - Wed May 7 07:31:20 2025 - - ************************************************************* - * * - * Thank you very much for using Q-Chem. Have a nice day. * - * * - ************************************************************* - - - -User input: 3 of 3 - - Welcome to Q-Chem - A Quantum Leap Into The Future Of Chemistry - - - Q-Chem 6.0 (devel), Q-Chem, Inc., Pleasanton, CA (2022) - - E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, - N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, - A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, - I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, - S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn, - M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, - A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, - K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, - H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty, - Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, - V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, - M. 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Zhang, Yan Zhao - - Please cite Q-Chem as follows: - "Software for the frontiers of quantum chemistry: - An overview of developments in the Q-Chem 5 package" - J. Chem. Phys. 155, 084801 (2021) - https://doi.org/10.1063/5.0055522 (open access) - - Q-Chem 6.0.2 for Intel X86 EM64T Linux - - Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). - http://arma.sourceforge.net/ - - Q-Chem begins on Wed May 7 07:31:20 2025 - - Host: argon-itf-bx38-11.hpc -0 - - Scratch files written to /localscratch/Users/jonmarks/qchem10957// - Processing $rem in /Users/jonmarks/qchem/config/preferences: - Processing $rem in /Users/jonmarks/.qchemrc: - - Checking the input file for inconsistencies... ...done. - --------------------------------------------------------------- -User input: --------------------------------------------------------------- - -$molecule -read -$end - -$rem -jobtype freq -method wB97x-v -basis def2-tzvp -scf_guess read -$end --------------------------------------------------------------- - ---------------------------------------------------------------- - Standard Nuclear Orientation (Angstroms) - I Atom X Y Z - ---------------------------------------------------------------- - 1 O -0.7976817282 -1.0544872340 0.2199550564 - 2 O -1.2025790590 -0.0013444030 -0.3542346172 - 3 O -0.7996920756 1.0548416945 0.2163024633 - 4 C 1.3770482764 -0.6789372616 -0.0413314339 - 5 C 1.3766350412 0.6799072009 -0.0370328366 - 6 H 1.3875436681 -1.2381682064 -0.9700802579 - 7 H 1.5520847834 -1.2394622729 0.8689252454 - 8 H 1.5498855553 1.2345179452 0.8771913434 - 9 H 1.3880089898 1.2452124390 -0.9620339280 - ---------------------------------------------------------------- - Molecular Point Group C1 NOp = 1 - Largest Abelian Subgroup C1 NOp = 1 - Nuclear Repulsion Energy = 179.91621125 hartrees - There are 20 alpha and 20 beta electrons - Requested basis set is def2-TZVP - There are 71 shells and 179 basis functions - - Total QAlloc Memory Limit 2000 MB - Mega-Array Size 188 MB - MEM_STATIC part 192 MB - - - Distance Matrix (Angstroms) - O ( 1) O ( 2) O ( 3) C ( 4) C ( 5) H ( 6) - O ( 2) 1.265996 - O ( 3) 2.109333 1.266238 - C ( 4) 2.222332 2.685427 2.794738 - C ( 5) 2.793174 2.686460 2.222871 1.358851 - H ( 6) 2.495022 2.935598 3.383696 1.084170 2.133005 - H ( 7) 2.444746 3.258409 3.349717 1.083233 2.129676 1.846352 - H ( 8) 3.344036 3.258808 2.447360 2.129523 1.083243 3.090784 - H ( 9) 3.385699 2.938447 2.492138 2.133112 1.084125 2.483394 - H ( 7) H ( 8) - H ( 8) 2.473995 - H ( 9) 3.090783 1.846366 - - A cutoff of 1.0D-12 yielded 2473 shell pairs - There are 16169 function pairs ( 21109 Cartesian) - Smallest overlap matrix eigenvalue = 2.18E-04 - Guess MOs from SCF MO coefficient file - - ----------------------------------------------------------------------- - General SCF calculation program by - Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, - David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, - Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, - Bang C. Huynh - ----------------------------------------------------------------------- - Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF - Correlation: 1.0000 wB97X-V - Using SG-2 standard quadrature grid - Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000 - Grid used for NLC: SG-1 standard quadrature - using 8 threads for integral computing - ------------------------------------------------------- - OpenMP Integral computing Module - Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh - ------------------------------------------------------- - A restricted SCF calculation will be - performed using DIIS - SCF converges when DIIS error is below 1.0e-08 - --------------------------------------- - Cycle Energy DIIS error - --------------------------------------- - 1 -304.0097122378 3.49e-04 - 2 -304.0105330711 9.19e-05 - 3 -304.0106525742 5.13e-05 - 4 -304.0106683215 3.96e-05 - 5 -304.0106811293 1.19e-05 - 6 -304.0106835803 1.12e-05 - 7 -304.0106861337 3.94e-06 - 8 -304.0106865561 1.93e-06 - 9 -304.0106866108 5.42e-07 - 10 -304.0106866157 2.02e-07 - 11 -304.0106866162 7.28e-08 - 12 -304.0106866162 3.24e-08 - 13 -304.0106866162 1.18e-08 - 14 -304.0106866162 4.00e-09 Convergence criterion met - --------------------------------------- - SCF time: CPU 101.04s wall 13.00s - SCF energy in the final basis set = -304.0106866162 - Total energy in the final basis set = -304.0106866162 - - -------------------------------------------------------------- - - Orbital Energies (a.u.) - -------------------------------------------------------------- - - Alpha MOs - -- Occupied -- --19.4465 -19.2997 -19.2996 -10.2991 -10.2984 -1.4595 -1.1848 -0.9262 - -0.8714 -0.7340 -0.6833 -0.6738 -0.6644 -0.6021 -0.5470 -0.4840 - -0.4440 -0.4383 -0.4244 -0.3641 - -- Virtual -- - -0.0526 0.0942 0.1343 0.1606 0.1620 0.2129 0.2187 0.2677 - 0.2836 0.2914 0.2946 0.3432 0.3762 0.3784 0.4615 0.4771 - 0.4963 0.5020 0.5202 0.5231 0.5432 0.5478 0.5857 0.5894 - 0.6045 0.6378 0.6450 0.6751 0.7239 0.7471 0.7943 0.8176 - 0.8245 0.9105 0.9189 0.9329 0.9950 1.0299 1.0803 1.1563 - 1.1772 1.2200 1.2848 1.3158 1.3299 1.4260 1.4582 1.5266 - 1.5467 1.5558 1.6081 1.6791 1.6945 1.7390 1.7822 1.8165 - 1.8305 1.8595 1.8990 1.9141 1.9893 1.9962 2.0682 2.0973 - 2.1557 2.1615 2.1896 2.2202 2.2393 2.3119 2.3774 2.4078 - 2.4294 2.4444 2.4573 2.5552 2.5622 2.5716 2.6281 2.6341 - 2.7044 2.7409 2.7767 2.7786 2.8291 2.9059 2.9171 2.9613 - 2.9652 3.0009 3.0132 3.0140 3.0641 3.1606 3.1614 3.1869 - 3.2421 3.2677 3.2919 3.2939 3.3760 3.4006 3.4668 3.5744 - 3.5905 3.6206 3.7994 3.8145 4.1892 4.2076 4.2613 4.2712 - 4.3771 4.4163 4.5246 4.6262 4.6290 4.6487 4.6678 4.7473 - 4.7821 4.8100 4.8658 5.0283 5.0394 5.2414 5.2423 5.2776 - 5.2811 5.3380 5.5017 5.5466 5.8166 6.0972 6.2971 6.3144 - 6.3615 6.4175 6.4400 6.4935 6.5001 6.5400 6.5577 6.5883 - 6.6517 6.6840 7.0678 7.1236 7.2407 7.2833 7.5275 7.6642 - 8.5351 8.9096 22.1439 22.6549 43.4371 43.7287 43.9924 - -------------------------------------------------------------- - - Ground-State Mulliken Net Atomic Charges - - Atom Charge (a.u.) - ---------------------------------------- - 1 O -0.193857 - 2 O 0.251931 - 3 O -0.194269 - 4 C -0.229536 - 5 C -0.228898 - 6 H 0.153195 - 7 H 0.144133 - 8 H 0.144002 - 9 H 0.153300 - ---------------------------------------- - Sum of atomic charges = 0.000000 - - ----------------------------------------------------------------- - Cartesian Multipole Moments - ----------------------------------------------------------------- - Charge (ESU x 10^10) - 0.0000 - Dipole Moment (Debye) - X 1.4704 Y -0.0018 Z -0.4935 - Tot 1.5510 - Quadrupole Moments (Debye-Ang) - XX -28.6821 XY 0.0037 YY -29.7638 - XZ 0.4730 YZ 0.0043 ZZ -27.8844 - Octopole Moments (Debye-Ang^2) - XXX -18.4886 XXY -0.0169 XYY 1.6170 - YYY 0.0014 XXZ 1.2312 XYZ -0.0052 - YYZ 0.2813 XZZ -1.4659 YZZ -0.0028 - ZZZ -0.5994 - Hexadecapole Moments (Debye-Ang^3) - XXXX -281.5997 XXXY -0.0088 XXYY -69.0614 - XYYY 0.0017 YYYY -155.1803 XXXZ 2.3550 - XXYZ -0.0090 XYYZ 0.6554 YYYZ -0.0386 - XXZZ -49.9049 XYZZ 0.0031 YYZZ -29.6275 - XZZZ 1.3085 YZZZ 0.0160 ZZZZ -45.0237 - ----------------------------------------------------------------- - Calculating MO derivatives via CPSCF - 1 0 30 0.0416636 - 2 0 30 0.0171085 - 3 0 30 0.0064183 - 4 0 30 0.0011305 - 5 0 30 0.0001957 - 6 14 16 0.0000324 - 7 28 2 0.0000041 - 8 30 0 0.0000004 Converged - Polarizability Matrix (a.u.) - 1 2 3 - 1 -59.8549576 0.0107724 0.5075321 - 2 0.0107724 -49.3112611 -0.0052751 - 3 0.5075321 -0.0052751 -30.2398589 - Calculating analytic Hessian of the SCF energy - - Direct stationary perturbation theory relativistic correction: - - rels = 0.108982086487 - relv = -0.467435357497 - rel2e = 0.000000000000 - E_rel = -0.358453271011 - - ********************************************************************** - ** ** - ** VIBRATIONAL ANALYSIS ** - ** -------------------- ** - ** ** - ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** - ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** - ** INFRARED INTENSITIES (KM/MOL) ** - ** ** - ********************************************************************** - - - Mode: 1 2 3 - Frequency: -306.50 127.87 263.80 - Force Cnst: 0.6388 0.0268 0.4209 - Red. Mass: 11.5421 2.7819 10.2658 - IR Active: YES YES YES - IR Intens: 96.015 0.467 11.290 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.369 -0.001 0.010 0.042 0.047 0.159 -0.472 -0.168 0.093 - O -0.100 -0.000 0.049 0.000 -0.057 0.000 -0.000 -0.029 0.000 - O -0.369 0.001 0.008 -0.040 0.047 -0.159 0.473 -0.168 -0.092 - C 0.528 0.066 -0.045 -0.014 -0.021 -0.195 0.138 0.208 -0.064 - C 0.527 -0.066 -0.042 0.013 -0.022 0.195 -0.139 0.207 0.063 - H 0.224 0.010 -0.020 -0.089 0.252 -0.361 0.108 0.292 -0.115 - H 0.149 0.007 -0.005 0.039 -0.295 -0.374 0.176 0.139 -0.115 - H 0.152 -0.010 -0.001 -0.041 -0.297 0.373 -0.177 0.138 0.113 - H 0.220 -0.006 -0.016 0.087 0.250 0.363 -0.109 0.291 0.114 - TransDip -0.314 -0.000 -0.005 0.001 -0.022 0.000 -0.000 0.108 -0.000 - - Mode: 4 5 6 - Frequency: 373.14 422.37 567.79 - Force Cnst: 0.2631 0.2188 0.3452 - Red. Mass: 3.2076 2.0821 1.8172 - IR Active: YES YES YES - IR Intens: 0.203 3.617 9.180 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O 0.010 0.069 -0.006 -0.070 0.010 0.066 -0.049 0.020 0.079 - O -0.002 0.054 0.002 0.195 0.001 -0.116 0.158 -0.000 -0.061 - O -0.008 0.069 0.005 -0.070 -0.009 0.066 -0.049 -0.020 0.079 - C 0.280 -0.114 -0.011 -0.025 0.001 -0.003 -0.033 0.002 -0.062 - C -0.280 -0.114 0.010 -0.030 -0.004 -0.002 -0.032 -0.002 -0.062 - H 0.466 -0.109 -0.014 -0.524 -0.007 -0.001 0.440 0.006 -0.063 - H 0.414 -0.061 -0.000 0.424 -0.003 -0.089 -0.523 -0.001 0.026 - H -0.429 -0.062 0.003 0.417 0.002 -0.088 -0.521 -0.000 0.025 - H -0.448 -0.109 0.013 -0.533 0.004 -0.001 0.442 -0.005 -0.063 - TransDip 0.000 -0.014 0.000 -0.048 -0.000 -0.037 -0.088 -0.000 -0.041 - - Mode: 7 8 9 - Frequency: 785.99 832.51 967.07 - Force Cnst: 4.9951 0.4254 0.6391 - Red. Mass: 13.7235 1.0418 1.1598 - IR Active: YES YES YES - IR Intens: 10.883 0.536 228.040 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O 0.093 0.514 0.177 -0.001 -0.002 -0.000 -0.019 -0.041 0.021 - O -0.322 -0.001 -0.362 -0.000 0.000 -0.000 -0.019 -0.000 -0.033 - O 0.095 -0.513 0.179 -0.001 0.002 -0.000 -0.019 0.041 0.021 - C 0.058 -0.017 0.007 0.002 -0.001 0.039 -0.045 -0.023 0.001 - C 0.058 0.017 0.007 0.001 0.000 0.039 -0.045 0.023 0.001 - H 0.140 0.002 -0.004 0.017 0.442 -0.233 0.492 0.036 -0.032 - H 0.233 -0.015 -0.023 -0.020 -0.441 -0.232 0.492 0.072 -0.041 - H 0.233 0.014 -0.022 -0.021 0.442 -0.229 0.489 -0.071 -0.040 - H 0.140 -0.001 -0.003 0.017 -0.441 -0.235 0.498 -0.035 -0.031 - TransDip 0.083 -0.000 -0.065 0.015 0.000 -0.018 0.483 0.000 -0.026 - - Mode: 10 11 12 - Frequency: 1019.86 1037.82 1205.87 - Force Cnst: 0.8448 0.6496 5.6822 - Red. Mass: 1.3785 1.0236 6.6324 - IR Active: YES YES YES - IR Intens: 0.404 0.004 100.970 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.008 -0.003 0.003 -0.002 0.004 0.006 -0.071 0.246 -0.168 - O 0.000 0.007 -0.000 0.000 -0.010 0.000 0.208 0.007 0.323 - O 0.008 -0.003 -0.003 0.002 0.004 -0.006 -0.073 -0.253 -0.171 - C -0.128 -0.013 0.013 0.002 0.002 -0.024 -0.088 0.127 0.014 - C 0.128 -0.013 -0.013 -0.003 0.001 0.024 -0.088 -0.127 0.014 - H 0.519 0.086 -0.042 0.471 0.010 -0.026 0.234 0.265 -0.057 - H 0.448 0.061 -0.049 -0.521 -0.003 0.070 0.313 0.281 0.022 - H -0.447 0.060 0.049 0.525 -0.003 -0.070 0.308 -0.275 0.020 - H -0.517 0.085 0.042 -0.467 0.008 0.025 0.240 -0.271 -0.060 - TransDip 0.001 0.020 -0.000 -0.000 -0.002 0.000 -0.321 0.004 0.023 - - Mode: 13 14 15 - Frequency: 1240.95 1245.64 1342.15 - Force Cnst: 3.6669 1.8900 1.6989 - Red. Mass: 4.0415 2.0674 1.6007 - IR Active: YES YES YES - IR Intens: 63.412 27.484 2.316 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O 0.064 -0.159 0.089 0.031 -0.075 0.041 0.022 -0.037 0.028 - O -0.002 0.319 -0.003 -0.001 0.153 -0.001 -0.035 0.000 -0.055 - O -0.062 -0.155 -0.086 -0.031 -0.074 -0.040 0.022 0.037 0.028 - C -0.005 -0.003 -0.138 0.021 -0.001 0.144 0.003 0.143 0.000 - C 0.007 -0.001 0.138 -0.021 0.001 -0.144 0.003 -0.143 -0.001 - H 0.005 -0.436 0.129 0.027 0.441 -0.126 -0.068 0.456 -0.165 - H 0.022 0.416 0.117 -0.080 -0.474 -0.131 -0.039 0.451 0.173 - H -0.027 0.422 -0.115 0.079 -0.471 0.127 -0.039 -0.454 0.171 - H -0.009 -0.430 -0.130 -0.028 0.443 0.130 -0.067 -0.454 -0.168 - TransDip 0.004 0.255 -0.001 0.001 0.168 -0.001 -0.049 0.000 -0.001 - - Mode: 16 17 18 - Frequency: 1478.89 1614.02 3175.31 - Force Cnst: 1.4323 3.2568 6.2296 - Red. Mass: 1.1115 2.1219 1.0487 - IR Active: YES YES YES - IR Intens: 9.557 21.716 2.758 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O 0.001 -0.001 0.001 -0.013 0.016 -0.011 -0.000 0.000 -0.000 - O -0.000 0.003 -0.000 0.014 0.000 0.023 0.000 -0.000 0.000 - O -0.001 -0.001 -0.001 -0.013 -0.016 -0.011 0.000 0.000 0.000 - C 0.007 -0.068 0.001 0.019 -0.222 -0.002 0.007 -0.043 -0.005 - C -0.007 -0.068 -0.001 0.019 0.222 -0.000 -0.007 -0.042 0.004 - H -0.088 0.410 -0.278 -0.099 0.314 -0.344 -0.001 0.268 0.459 - H -0.025 0.400 0.285 -0.030 0.310 0.354 -0.073 0.238 -0.403 - H 0.025 0.402 -0.282 -0.030 -0.313 0.352 0.072 0.232 0.399 - H 0.087 0.408 0.280 -0.099 -0.312 -0.346 0.002 0.266 -0.449 - TransDip 0.000 0.099 0.000 0.149 0.000 0.002 0.001 -0.053 -0.001 - - Mode: 19 20 21 - Frequency: 3186.67 3259.94 3283.25 - Force Cnst: 6.3828 6.9970 7.1078 - Red. Mass: 1.0668 1.1175 1.1191 - IR Active: YES YES YES - IR Intens: 10.909 0.005 3.810 - Raman Active: YES YES YES - X Y Z X Y Z X Y Z - O -0.001 0.001 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 - O 0.001 0.000 0.001 0.000 -0.000 0.000 0.000 0.000 0.000 - O -0.001 -0.001 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 - C 0.007 -0.051 -0.004 -0.007 0.003 -0.070 -0.007 0.002 -0.071 - C 0.008 0.051 -0.003 0.007 0.002 0.070 -0.007 -0.002 -0.071 - H -0.003 0.261 0.444 -0.002 0.243 0.399 -0.001 0.247 0.403 - H -0.075 0.239 -0.401 0.082 -0.276 0.444 0.080 -0.271 0.434 - H -0.076 -0.241 -0.411 -0.081 -0.270 -0.442 0.079 0.270 0.438 - H -0.003 -0.268 0.449 0.003 0.245 -0.396 -0.002 -0.252 0.405 - TransDip 0.104 0.000 -0.018 -0.000 0.002 -0.000 -0.009 -0.000 -0.062 - - STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM - - This Molecule has 1 Imaginary Frequencies - Zero point vibrational energy: 39.214 kcal/mol - - Atom 1 Element O Has Mass 15.99491 - Atom 2 Element O Has Mass 15.99491 - Atom 3 Element O Has Mass 15.99491 - Atom 4 Element C Has Mass 12.00000 - Atom 5 Element C Has Mass 12.00000 - Atom 6 Element H Has Mass 1.00783 - Atom 7 Element H Has Mass 1.00783 - Atom 8 Element H Has Mass 1.00783 - Atom 9 Element H Has Mass 1.00783 - Molecular Mass: 76.016050 amu - Principal axes and moments of inertia in amu*Bohr^2: - 1 2 3 - Eigenvalues -- 213.68187 372.47555 536.28119 - X 1.00000 0.00000 0.00014 - Y -0.00000 1.00000 0.00020 - Z -0.00014 -0.00020 1.00000 - Rotational Symmetry Number is 1 - The Molecule is an Asymmetric Top - Translational Enthalpy: 0.889 kcal/mol - Rotational Enthalpy: 0.889 kcal/mol - Vibrational Enthalpy: 40.642 kcal/mol - gas constant (RT): 0.592 kcal/mol - Translational Entropy: 38.900 cal/mol.K - Rotational Entropy: 25.260 cal/mol.K - Vibrational Entropy: 7.901 cal/mol.K - - Total Enthalpy: 43.012 kcal/mol - Total Entropy: 72.061 cal/mol.K - Total job time: 324.87s(wall), 2597.05s(cpu) - Wed May 7 07:36:45 2025 - - ************************************************************* - * * - * Thank you very much for using Q-Chem. Have a nice day. * - * * - ************************************************************* - - From f5e1560d703a93a0343c1483ac791283df604ea0 Mon Sep 17 00:00:00 2001 From: joegomes Date: Wed, 20 May 2026 22:27:23 -0500 Subject: [PATCH 8/8] Apply Ruff formatting --- src/mlfsm/cos.py | 8 ++++---- src/mlfsm/interp.py | 4 +++- 2 files changed, 7 insertions(+), 5 deletions(-) diff --git a/src/mlfsm/cos.py b/src/mlfsm/cos.py index d726e79..8f80685 100644 --- a/src/mlfsm/cos.py +++ b/src/mlfsm/cos.py @@ -164,7 +164,7 @@ def interpolate(self, outdir: Path | str) -> None: r_atoms = self.r_string[-1] p_atoms = self.p_string[-1] - r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(),p_atoms.get_positions()) + r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(), p_atoms.get_positions()) r_xyz, p_xyz = r_xyz.flatten(), p_xyz.flatten() interp = self.interp(r_atoms, p_atoms, ninterp=self.ninterp) @@ -204,7 +204,7 @@ def grow(self) -> None: r_atoms = self.r_string[-1] p_atoms = self.p_string[-1] - r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(),p_atoms.get_positions()) + r_xyz, p_xyz = project_trans_rot(r_atoms.get_positions(), p_atoms.get_positions()) r_xyz, p_xyz = r_xyz.flatten(), p_xyz.flatten() return_q = self.use_cartesian_distance @@ -408,7 +408,7 @@ def optimize(self, optimizer: Any) -> None: if self.output is not None: self.output.write_optimized_node("p", i, self.p_string[i], self.p_energy[i], nfev, nit) - self.dist = distance(self.r_string[-1].get_positions().flatten(),self.p_string[-1].get_positions().flatten()) + self.dist = distance(self.r_string[-1].get_positions().flatten(), self.p_string[-1].get_positions().flatten()) if self.dist < self.stepsize: self.growing = False @@ -447,7 +447,7 @@ def write(self, outdir: Path | str) -> None: with outfile.open("w") as f: for i, atoms in enumerate(path): if fixed: - _, xyz = project_trans_rot_fixed(string[0],string[i],fixed=fixed_atoms) + _, xyz = project_trans_rot_fixed(string[0], string[i], fixed=fixed_atoms) else: _, xyz = project_trans_rot(string[0], string[i]) xyz = xyz.reshape(-1, 3) diff --git a/src/mlfsm/interp.py b/src/mlfsm/interp.py index 60afb44..e6a5d3a 100644 --- a/src/mlfsm/interp.py +++ b/src/mlfsm/interp.py @@ -189,7 +189,9 @@ class RIC(Interpolate): def __post_init__(self) -> None: """Build the shared redundant internal coordinate system.""" - self.coords = Redundant(self.atoms1,self.atoms2,verbose=False,raise_on_backtransf_fail=self.raise_on_backtransf_fail) + self.coords = Redundant( + self.atoms1, self.atoms2, verbose=False, raise_on_backtransf_fail=self.raise_on_backtransf_fail + ) def interpolate(self) -> NDArray[np.float32]: """Return RIC-interpolated path in Cartesian (or internal) coordinates.