diff --git a/README.md b/README.md index 56fb951..7e61fa4 100644 --- a/README.md +++ b/README.md @@ -10,7 +10,7 @@ MolDscript is a Python workflow that converts Density Functional Theory (DFT) an - Parse optimization, single-point, NBO, NMR, charge, FMO, and Fukui calculations without manual file editing. - Match conformer ensembles, apply SMARTS-based substructure filters, and compute DBSTEP buried volumes on demand. - Generate ensembles (Boltzmann weighted, min/mnax within population windows, lowest-energy snapshots) in a single run. -- Emit descriptor CSVs alongside module logs (`MOLDSCRIPT_*.dat`) for traceability. +- Emit descriptor CSVs alongside a single run audit log (`MOLDSCRIPT.dat`) for traceability. ## Installation ```shell @@ -38,21 +38,23 @@ Prefer storing options in a key:value text file? Use `--varfile inputs.txt`; com - `--spc PATH` - single-point energies that replace optimization SCF energies. - `--nbo`, `--nmr`, `--charges`, `--fmo` PATH - add module-specific descriptors; pair with `--suffix_*` to specify filename tokens specific to calculation type (required for proper comformer matching). - `--fukui_neutral`, `--fukui_reduced`, `--fukui_oxidized` PATH - supply all three charge states for vertical IE/EA and condensed Fukui functions. Again, pair with `--suffix_*` for proper conformer matching. -- `--substructure SMARTS` - limit atom/bond descriptors to a SMARTS match; combine with `--volume` or `--vall` and optional `--radius` list for DBSTEP buried volumes. -- `--boltz`, `--min_max`, `--lowe` - compute Boltzmann-weighted averages, min/max/range tables (using `--cut`), and lowest-energy snapshots. Adjust `--temp` (K) as needed. -- `--output PREFIX` - prepend every generated filename; append a slash to target a directory. Use `--no_mol`, `--no_atom`, `--no_bond`, or `--no_bond_filter` to tailor CSV output. +- `--substructure SMARTS` - limit atom/bond descriptors to a SMARTS match; combine with `--volume` or `--vall` and optional `--radius` list for DBSTEP buried volumes. +- `--boltz`, `--min_max`, `--lowe` - compute Boltzmann-weighted averages, min/max/range tables (using `--cut`), and lowest-energy snapshots. Adjust `--temp` (K) as needed. +- `--output PREFIX` - prepend every generated filename; append a slash to target a directory. Use `--no_mol`, `--no_atom`, `--no_bond`, or `--no_bond_filter` to tailor CSV output. +- `--workers N` - parse independent quantum output files in parallel. Start with a modest value such as `--workers 4` for large batches, then increase if memory use is acceptable. +- `--write_args arguments.txt` - save the effective options for the current run as a reusable `--varfile`. ## Output Artefacts - `molecule_level.csv`, `bond_level.csv`, `atom_level.csv` - aligned descriptors per calculation, bond pair, or atom. - `ensemble_*.csv`, `boltzmann_weights.csv` - created when `--boltz` is enabled. - `min_max_range_*.csv`, `lowest_energy_*.csv` - created when `--min_max` or `--lowe` are requested. -- `MOLDSCRIPT_*.dat` - per-module logs capturing provenance and CPU-time summaries. +- `MOLDSCRIPT.dat` - a single run log capturing provenance, parsed files, module sections, and CPU-time summaries. ## Documentation The Read the Docs site (coming soon) will provide the full user guide: [https://moldscript.readthedocs.io](https://moldscript.readthedocs.io) ## Dependencies -Key Python dependencies include `pandas`, `cclib` (latest GitHub version for the most up-to-date package compatability), `dbstep`, `rdkit`, `networkx`, `numpy`, and `periodictable`. +Key Python dependencies include `pandas`, `cclib` (latest GitHub version for the most up-to-date package compatability), `dbstep`, `rdkit`, `networkx`, `numpy`, `periodictable`, `rich`, and `tqdm`. ## Supported Quantum Packages - Gaussian diff --git a/docs/source/README.rst b/docs/source/README.rst index fe5d414..76773e5 100644 --- a/docs/source/README.rst +++ b/docs/source/README.rst @@ -20,7 +20,7 @@ Key Capabilities - Merge descriptors across conformers and calculation types into aligned CSV datasets. - Restrict analysis to user-defined SMARTS substructures and optionally compute DBSTEP buried volumes. - Generate ensemble statistics such as Boltzmann-weighted averages, population windows, and lowest-energy snapshots. -- Produce audit logs (``MOLDSCRIPT_*.dat``) alongside descriptor files for reproducibility. +- Produce a single audit log (``MOLDSCRIPT.dat``) alongside descriptor files for reproducibility. Installation ------------ @@ -28,7 +28,7 @@ Installation 2. (Optional) create and activate a dedicated environment. 3. Install the package from the repository root: ``pip install -e .`` (or ``pip install .`` for a standard install). -Required Python dependencies are declared in ``setup.py`` and include ``pandas>=2.0.2``, ``cclib`` (latest from GitHub), ``dbstep``, ``rdkit``, ``networkx``, ``numpy``, and ``periodictable``. Install RDKit and Open Babel via conda-forge when pip wheels are not available: +Required Python dependencies are declared in ``setup.py`` and include ``pandas>=2.0.2``, ``cclib`` (latest from GitHub), ``dbstep``, ``rdkit``, ``networkx``, ``numpy``, ``periodictable``, ``rich``, and ``tqdm``. Install RDKit and Open Babel via conda-forge when pip wheels are not available: .. code-block:: shell @@ -180,7 +180,7 @@ Running molDscript creates the following artefacts in the working directory (or - ``atom_level.csv`` - atomic descriptors including charges, Fukui indices, NMR shielding, and buried volumes when requested. - ``boltzmann_weights.csv`` plus ``ensemble_*.csv`` tables when ``--boltz`` is enabled. - ``min_max_range_*.csv`` tables when ``--min_max`` is enabled and ``lowest_energy_*.csv`` tables when ``--lowe`` is requested. -- Module logs named ``MOLDSCRIPT_.dat`` that document parsing steps and CPU-time summaries. +- ``MOLDSCRIPT.dat`` - a single run log that documents command provenance, parsed files, module sections, and CPU-time summaries. Each run also reports the cumulative CPU time associated with the parsed quantum chemistry jobs. diff --git a/moldscript/MLIP.py b/moldscript/MLIP.py new file mode 100644 index 0000000..a5f434a --- /dev/null +++ b/moldscript/MLIP.py @@ -0,0 +1,339 @@ +######################################################. +# This file stores the mlip class # +######################################################. + +import datetime +import shlex +import time +from pathlib import Path + +import numpy as np +from rdkit import Chem + +from moldscript.argument_parser import load_variables +from moldscript.utils import eV_to_hartree + + +class mlip: + """ + Parse MACE-Polar extxyz files into a dictionary compatible with get_df. + + Expected folder layout: + - neutral/*.extxyz + - reduced/*.extxyz (optional) + - oxidized/*.extxyz (optional) + + The generated dictionary follows the same structure used by the other + modules: { + "CPU_time": [], + "": { + "mol": {...}, + "atom": {...}, + "bond": {...}, + "CPU_time": datetime.timedelta(...) + } + } + """ + + def __init__( + self, + neutral, + reduced="", + oxidized="", + data_dict=None, + atom_charge_property="q_mace_polar", + file_glob="*.extxyz", + output="", + create_dat=True, + ): + start_time_overall = time.time() + self.args = load_variables({"output": output}, "MLIP", create_dat=create_dat) + self.neutral = Path(neutral) + self.reduced = Path(reduced) if reduced else None + self.oxidized = Path(oxidized) if oxidized else None + self.file_glob = file_glob + self.atom_charge_property = atom_charge_property + self.ptable = Chem.GetPeriodicTable() + + self._progress_total = self._count_input_files() + self._progress_done = 0 + self._progress_step = 0 + + self.args.log.write("-- MLIP Parameter Collection starting") + + if data_dict is None or data_dict == {}: + self.data_dict = {"CPU_time": []} + else: + self.data_dict = data_dict + self.data_dict.setdefault("CPU_time", []) + + # key -> {"neutral": rec, "reduced": rec, "oxidized": rec} + self.state_records = {} + + self._parse_state_dir(self.neutral, "neutral") + if self.reduced is not None: + self._parse_state_dir(self.reduced, "reduced") + if self.oxidized is not None: + self._parse_state_dir(self.oxidized, "oxidized") + + self.file_data = self._build_data_dict() + elapsed_time = round(time.time() - start_time_overall, 2) + self.args.log.write(f"-- MLIP Parameter Collection complete in {elapsed_time} seconds") + self.args.log.finalize() + + def _count_input_files(self): + total = len(list(self.neutral.glob(self.file_glob))) + if self.reduced is not None: + total += len(list(self.reduced.glob(self.file_glob))) + if self.oxidized is not None: + total += len(list(self.oxidized.glob(self.file_glob))) + return total + + def _report_progress(self): + if self._progress_total == 0: + return + percent = int((self._progress_done / self._progress_total) * 100) + step = percent // 5 + if step > self._progress_step: + for marker in range(self._progress_step + 1, step + 1): + self.args.log.write( + f"Progress: {marker * 5}% ({self._progress_done}/{self._progress_total})" + ) + self._progress_step = step + + def _parse_state_dir(self, state_dir, state): + files = sorted(state_dir.glob(self.file_glob)) + total = len(files) + for file_path in files: + record = self._read_extxyz(file_path) + self.args.log.write_only(f"o Parsing MLIP data from {file_path.name}") + key = self._canonical_key(record["header"], file_path) + if key not in self.state_records: + self.state_records[key] = {} + self.state_records[key][state] = record + self._progress_done += 1 + self._report_progress() + if total == 0: + self.args.log.write(f"! No MLIP files found in {state_dir}") + + def _build_data_dict(self): + total = len(self.state_records) + if total == 0: + self.args.log.write("x Could not find MLIP files to obtain information") + return self.data_dict + + for key, states in self.state_records.items(): + base_state = self._pick_base_state(states) + base_record = states[base_state] + + symbols = base_record["symbols"] + coords = np.array(base_record["coords"], dtype=float) + atomnos = np.array([self.ptable.GetAtomicNumber(sym) for sym in symbols], dtype=int) + + entry = { + "mol": {}, + "atom": {}, + "bond": {}, + "CPU_time": datetime.timedelta(0), + } + + entry["atom"]["atomnos"] = atomnos + entry["bond"]["bond_length"] = self._bond_length_matrix(coords) + + entry["mol"].setdefault("smiles", "") + + # State energies + e_neutral_ev = self._state_energy_ev(states.get("neutral")) + e_reduced_ev = self._state_energy_ev(states.get("reduced")) + e_oxidized_ev = self._state_energy_ev(states.get("oxidized")) + + if np.isfinite(e_neutral_ev): + entry["mol"]["scfenergy"] = e_neutral_ev * eV_to_hartree + + else: + entry["mol"]["scfenergy"] = np.nan + + if np.isfinite(e_oxidized_ev) and np.isfinite(e_neutral_ev): + ie_h = (e_oxidized_ev - e_neutral_ev) * eV_to_hartree + entry["mol"]["vertical_ie"] = ie_h + entry["mol"]["ionization_potential"] = ie_h + else: + entry["mol"]["vertical_ie"] = np.nan + entry["mol"]["ionization_potential"] = np.nan + + if np.isfinite(e_reduced_ev) and np.isfinite(e_neutral_ev): + ea_h = (e_reduced_ev - e_neutral_ev) * eV_to_hartree + entry["mol"]["vertical_ea"] = ea_h + entry["mol"]["electron_affinity"] = ea_h + else: + entry["mol"]["vertical_ea"] = np.nan + entry["mol"]["electron_affinity"] = np.nan + + # Dipole from the first state that provides it (neutral preferred). + dip = self._dipole_vector(states) + entry["mol"]["dipole_x"] = dip[0] + entry["mol"]["dipole_y"] = dip[1] + entry["mol"]["dipole_z"] = dip[2] + entry["mol"]["dipole"] = float(np.linalg.norm(dip)) if np.all(np.isfinite(dip)) else np.nan + + q_neutral = self._state_charges(states.get("neutral"), len(atomnos)) + q_reduced = self._state_charges(states.get("reduced"), len(atomnos)) + q_oxidized = self._state_charges(states.get("oxidized"), len(atomnos)) + + # Follow sign convention already used in fukui.py + if np.all(np.isfinite(q_neutral)) and np.all(np.isfinite(q_reduced)): + fplus = -1.0 * (q_reduced - q_neutral) + else: + fplus = np.full(len(atomnos), np.nan) + + if np.all(np.isfinite(q_neutral)) and np.all(np.isfinite(q_oxidized)): + fminus = -1.0 * (q_neutral - q_oxidized) + else: + fminus = np.full(len(atomnos), np.nan) + + frad = 0.5 * (fplus + fminus) + entry["atom"]["fplus"] = fplus + entry["atom"]["fminus"] = fminus + entry["atom"]["frad"] = frad + entry["atom"]["charges_neutral"] = q_neutral + + self.data_dict[key] = entry + + return self.data_dict + + def _read_extxyz(self, file_path): + lines = file_path.read_text(encoding="utf-8").splitlines() + if len(lines) < 2: + raise ValueError(f"Invalid extxyz file: {file_path}") + + natoms = int(lines[0].strip()) + header_line = lines[1].strip() + header = self._parse_header_line(header_line) + + schema = self._parse_properties_schema(header.get("Properties", "species:S:1:pos:R:3")) + atom_lines = lines[2 : 2 + natoms] + + symbols = [] + coords = [] + atom_props = {name: [] for (name, ncols) in schema if name not in ("species", "pos") and ncols == 1} + + for line in atom_lines: + toks = line.split() + idx = 0 + row = {} + for name, ncols in schema: + vals = toks[idx : idx + ncols] + idx += ncols + row[name] = vals if ncols > 1 else vals[0] + + symbols.append(str(row["species"])) + coords.append([float(x) for x in row["pos"]]) + + for prop_name in atom_props.keys(): + atom_props[prop_name].append(self._to_scalar(row[prop_name])) + + for prop_name, values in atom_props.items(): + atom_props[prop_name] = np.array(values, dtype=float) + + return { + "file_path": str(file_path), + "natoms": natoms, + "header": header, + "symbols": symbols, + "coords": coords, + "atom_props": atom_props, + } + + def _parse_header_line(self, line): + out = {} + for token in shlex.split(line): + if "=" not in token: + continue + k, v = token.split("=", 1) + out[k] = v + return out + + def _parse_properties_schema(self, properties): + # e.g. species:S:1:pos:R:3:q_mace_polar:R:1 + parts = properties.split(":") + schema = [] + i = 0 + while i + 2 < len(parts): + name = parts[i] + ncols = int(parts[i + 2]) + schema.append((name, ncols)) + i += 3 + return schema + + def _canonical_key(self, header, file_path): + source = header.get("source_file", "") + if source: + return Path(source).stem + + stem = file_path.stem + suffixes = [ + "_neutral_vertical", + "_anion_Nplus1_vertical", + "_cation_Nminus1_vertical", + "_neutral", + "_anion_Nplus1", + "_cation_Nminus1", + ] + for suffix in suffixes: + if stem.endswith(suffix): + return stem[: -len(suffix)] + return stem + + def _pick_base_state(self, states): + if "neutral" in states: + return "neutral" + if "reduced" in states: + return "reduced" + return "oxidized" + + def _state_energy_ev(self, record): + if record is None: + return np.nan + return self._to_scalar(record["header"].get("mace_polar_energy_eV", np.nan)) + + def _state_charges(self, record, natoms): + if record is None: + return np.full(natoms, np.nan) + values = record["atom_props"].get(self.atom_charge_property) + if values is None: + return np.full(natoms, np.nan) + arr = np.array(values, dtype=float) + if len(arr) == natoms: + return arr + padded = np.full(natoms, np.nan) + ncopy = min(natoms, len(arr)) + padded[:ncopy] = arr[:ncopy] + return padded + + def _dipole_vector(self, states): + for state in ["neutral", "reduced", "oxidized"]: + record = states.get(state) + if record is None: + continue + header = record["header"] + x = self._to_scalar(header.get("mace_polar_dipole_x", np.nan)) + y = self._to_scalar(header.get("mace_polar_dipole_y", np.nan)) + z = self._to_scalar(header.get("mace_polar_dipole_z", np.nan)) + vec = np.array([x, y, z], dtype=float) + if np.any(np.isfinite(vec)): + return vec + return np.array([np.nan, np.nan, np.nan], dtype=float) + + def _bond_length_matrix(self, coords): + nat = len(coords) + out = np.zeros((nat, nat), dtype=float) + for i in range(nat): + delta = coords - coords[i] + out[i, :] = np.sqrt(np.sum(delta * delta, axis=1)) + return out + + def _to_scalar(self, value): + try: + return float(value) + except (TypeError, ValueError): + return value diff --git a/moldscript/__main__.py b/moldscript/__main__.py index 6c686fd..c8110de 100644 --- a/moldscript/__main__.py +++ b/moldscript/__main__.py @@ -8,12 +8,13 @@ import sys from moldscript import moldscript +from moldscript.utils import terminal_error # If we are running from a wheel, add the wheel to sys.path # This allows the usage python pip-*.whl/pip install pip-*.whl if __package__ != 'moldscript': - print('moldscript is not installed! Use: pip install moldscript (anywhere, using a terminal) or python setup.py install (from the downloaded /moldscript/moldscript folder).') + terminal_error('moldscript is not installed! Use: pip install moldscript (anywhere, using a terminal) or python setup.py install (from the downloaded /moldscript/moldscript folder).') if __name__ == '__main__': moldscript.main() diff --git a/moldscript/argument_parser.py b/moldscript/argument_parser.py index 0a486c0..2daa3e9 100644 --- a/moldscript/argument_parser.py +++ b/moldscript/argument_parser.py @@ -2,8 +2,15 @@ # This file contains the argument parser # #####################################################. -import os, time, getopt, sys, shlex -from moldscript.utils import format_lists, Logger, build_log_path +import os, time, getopt, sys, shlex +from moldscript.utils import ( + format_lists, + Logger, + build_log_path, + terminal_error, + terminal_success, + terminal_warning, +) moldscript_version = "0.1" time_run = time.strftime("%Y/%m/%d %H:%M:%S", time.localtime()) @@ -25,6 +32,9 @@ "fukui_neutral": False, "fukui_oxidized": False, "fukui_reduced": False, + "mlip_neutral": False, + "mlip_reduced": False, + "mlip_oxidized": False, "link": False, "boltz": False, "min_max": False, @@ -47,11 +57,13 @@ "suffix_charges": "", "suffix_fmo": "", "no_mol" : False, - 'no_atom' : False, - 'no_bond' : False, - 'mol_vector' : False, - -} + 'no_atom' : False, + 'no_bond' : False, + 'mol_vector' : False, + "workers": 1, + "write_args": "", + +} # part for using the options in a script or jupyter notebook @@ -73,13 +85,17 @@ def load_arguments_from_file(filename): arg, value = map(str.strip, line.split(":", 1)) # Convert the value to the appropriate type - if value.lower() == "true": - value = True - elif value.lower() == "false": - value = False - elif value.isdigit(): - value = int(value) - else: + if value.lower() == "true": + value = True + elif value.lower() == "false": + value = False + elif value.lower() == "none": + value = None + elif value.startswith("[") and value.endswith("]"): + value = format_lists(value) + elif value.isdigit(): + value = int(value) + else: try: value = float(value) except ValueError: @@ -97,16 +113,12 @@ def set_options(kwargs): for key in kwargs: if key in var_dict: vars(options)[key] = kwargs[key] - elif key.lower() in var_dict: - vars(options)[key.lower()] = kwargs[key.lower()] - else: - print( - "Warning! Option: [", - key, - ":", - kwargs[key], - "] provided but no option exists, try the online documentation to see available options for each module.", - ) + elif key.lower() in var_dict: + vars(options)[key.lower()] = kwargs[key.lower()] + else: + terminal_warning( + f"Warning! Option: [{key}: {kwargs[key]}] provided but no option exists, try the online documentation to see available options for each module." + ) return options @@ -131,7 +143,7 @@ def command_line_args(): 'mol_vector' ] list_args = ["skip_list"] - int_args = ["syllables"] + int_args = ["syllables", "workers"] float_args = [ "temp", "cut" @@ -148,6 +160,9 @@ def command_line_args(): "fukui_neutral", "fukui_oxidized", "fukui_reduced", + "mlip_neutral", + "mlip_reduced", + "mlip_oxidized", "link", "substructure", "varfile", @@ -160,9 +175,10 @@ def command_line_args(): "fukui_neutral_suffix", "fukui_reduced_suffix", "fukui_oxidized_suffix", - "charges_suffix", - "fmo_suffix" - ] + "charges_suffix", + "fmo_suffix", + "write_args", + ] for arg in var_dict: if arg in bool_args: @@ -170,11 +186,11 @@ def command_line_args(): else: available_args.append(f"{arg} =") - try: - opts, _ = getopt.getopt(sys.argv[1:], "h", available_args) - except getopt.GetoptError as err: - print(err) - sys.exit() + try: + opts, _ = getopt.getopt(sys.argv[1:], "h", available_args) + except getopt.GetoptError as err: + terminal_error(str(err)) + sys.exit() for arg, value in opts: if arg.find("--") > -1: @@ -182,11 +198,11 @@ def command_line_args(): elif arg.find("-") > -1: arg_name = arg.split("-")[1].strip() - if arg_name in ("h", "help"): - print( - f"o MOLDSCRIPT v {moldscript_version} is installed correctly! For more information about the available options, see the documentation in XXX" - ) - sys.exit() + if arg_name in ("h", "help"): + terminal_success( + f"o MOLDSCRIPT v {moldscript_version} is installed correctly! For more information about the available options, see the documentation in XXX" + ) + sys.exit() else: # this converts the string parameters to lists if arg_name == "varfile" and value: @@ -214,10 +230,48 @@ def command_line_args(): # Second, load all the default variables as an "add_option" object args = load_variables(kwargs, "command") - return args - - -def load_variables(kwargs, moldscript_module, create_dat=True): + return args + + +def _format_argument_file_value(value): + if value is None: + return "None" + if isinstance(value, bool): + return "True" if value else "False" + if isinstance(value, (list, tuple)): + return repr(list(value)) + return str(value) + + +def write_arguments_file(args, filename=None): + """Write a varfile that can reproduce the effective options for this run.""" + target = filename if filename is not None else getattr(args, "write_args", "") + if target is True: + target = "arguments.txt" + if not target: + return None + + target = str(target) + if target.lower() == "true": + target = "arguments.txt" + + directory = os.path.dirname(target) + if directory: + os.makedirs(directory, exist_ok=True) + + with open(target, "w", encoding="utf-8") as handle: + handle.write("# MOLDSCRIPT arguments generated from the current run.\n") + handle.write("# Re-run with: python -m moldscript --varfile {}\n\n".format(target)) + for key in var_dict: + if key in ("varfile", "write_args"): + continue + value = getattr(args, key, var_dict[key]) + handle.write(f"{key}: {_format_argument_file_value(value)}\n") + + return target + + +def load_variables(kwargs, moldscript_module, create_dat=True): """ Load default and user-defined variables """ @@ -233,20 +287,25 @@ def load_variables(kwargs, moldscript_module, create_dat=True): "SPC": "SPC", "NBO": "NBO", "NMR": "NMR", - "IE_EA": "IE_EA", - "FUKUI": "FUKUI", - "SUBSTRUCTURE": "SUBSTRUCTURE", - "FMO": "FMO", - } - logger_code = module_codes.get(moldscript_module, moldscript_module) - log_path = build_log_path(self.output, logger_code) - self.log = Logger(log_path, verbose=self.verbose) - self.log.write_only( - f" MOLDSCRIPT v {moldscript_version} {time_run} \n Citation: {moldscript_ref}\n" - ) - command_line = shlex.join(["python", "-m", "moldscript", *sys.argv[1:]]) - self.log.write(f"Command line used in MOLDSCRIPT: {command_line}") - - return self + "IE_EA": "IE_EA", + "FUKUI": "FUKUI", + "SUBSTRUCTURE": "SUBSTRUCTURE", + "FMO": "FMO", + "CHARGES": "CHARGES", + "STERICS": "STERICS", + "MLIP": "MLIP", + } + logger_code = module_codes.get(moldscript_module, moldscript_module) + log_path = build_log_path(self.output, logger_code) + self.log = Logger(log_path, verbose=self.verbose) + if self.log.started_new_file: + self.log.write_only( + f" MOLDSCRIPT v {moldscript_version} {time_run} \n Citation: {moldscript_ref}\n" + ) + command_line = shlex.join(["python", "-m", "moldscript", *sys.argv[1:]]) + self.log.write_only(f"Command line used in MOLDSCRIPT: {command_line}") + self.log.write_only(f"\n=== {logger_code} ===") + + return self diff --git a/moldscript/boltz.py b/moldscript/boltz.py index 2058377..8646086 100644 --- a/moldscript/boltz.py +++ b/moldscript/boltz.py @@ -4,6 +4,7 @@ import pandas as pd import numpy as np +from moldscript.utils import emit boltzmann_constant = 3.1668114e-6 class boltz: @@ -22,7 +23,7 @@ def mol_boltz(self): mol_df = pd.read_csv(str(self.prefix) + 'molecule_level.csv') mol_df = pd.merge(mol_df, self.energies, on='filename') - print('\u25A1 AVERAGING MOLECULE-LEVEL DESCRIPTORS OVER CONFORMERS INTO {}'.format(ensemble_mol_csv)) + emit('Averaging molecule-level descriptors over conformers into {}'.format(ensemble_mol_csv), style="cyan") basenames = mol_df['filename'].str.split('_conf').str[0].unique() weighted_df = pd.DataFrame() for name in basenames: @@ -82,11 +83,11 @@ def atom_boltz(self): try: atom_df = pd.read_csv(str(self.prefix) + 'atom_level.csv') except FileNotFoundError: - print(f"atom_level.csv not found at {str(self.prefix) + 'atom_level.csv'}, skipping atom_boltz.") + emit(f"atom_level.csv not found at {str(self.prefix) + 'atom_level.csv'}, skipping atom_boltz.", style="yellow") return ensemble_atom_csv =str(self.prefix) + 'ensemble_atom_level.csv' - print('\u25A1 AVERAGING ATOM-LEVEL DESCRIPTORS OVER CONFORMERS INTO {}'.format(ensemble_atom_csv)) + emit('Averaging atom-level descriptors over conformers into {}'.format(ensemble_atom_csv), style="cyan") # Map the weights to the atomic DataFrame based on 'filename' atom_df['Weight'] = atom_df['filename'].map(self.weight_dict) atom_df = atom_df.dropna(subset=['Weight']) @@ -123,14 +124,13 @@ def atom_boltz(self): def bond_boltz(self): - bond_df = pd.read_csv(str(self.prefix) + 'bond_level.csv') try: bond_df = pd.read_csv(str(self.prefix) + 'bond_level.csv') except FileNotFoundError: - print(f"bond_level.csv not found at {str(self.prefix) + 'bond_level.csv'}, skipping bond_boltz.") + emit(f"bond_level.csv not found at {str(self.prefix) + 'bond_level.csv'}, skipping bond_boltz.", style="yellow") return ensemble_bond_csv =str(self.prefix) + 'ensemble_bond_level.csv' - print('\u25A1 AVERAGING BOND-LEVEL DESCRIPTORS OVER CONFORMERS INTO {}\n'.format(ensemble_bond_csv)) + emit('Averaging bond-level descriptors over conformers into {}'.format(ensemble_bond_csv), style="cyan") # Map the weights to the atomic DataFrame based on 'filename' bond_df['Weight'] = bond_df['filename'].map(self.weight_dict) bond_df = bond_df.dropna(subset=['Weight']) @@ -160,6 +160,5 @@ def bond_boltz(self): weighted_df = weighted_df.drop('basename', axis=1) columns_order = ['filename', 'atom1_idx', 'atom1', 'atom2_idx', 'atom2'] + [col for col in weighted_df.columns if col not in ['filename', 'atom1_idx', 'atom1', 'atom2_idx', 'atom2']] weighted_df = weighted_df[columns_order] - weighted_df = weighted_df.round(4) + weighted_df = weighted_df.round(4) weighted_df.to_csv(ensemble_bond_csv, index=False) - \ No newline at end of file diff --git a/moldscript/charges.py b/moldscript/charges.py index 464e0cf..6d21f6b 100644 --- a/moldscript/charges.py +++ b/moldscript/charges.py @@ -3,12 +3,91 @@ ######################################################. -import sys, os -import time -import datetime -import cclib as cc -from moldscript.argument_parser import load_variables -from moldscript.utils import initiate_data_dict, record_cpu_time, format_timedelta +import sys, os +import time +import datetime +import numpy as np +import cclib as cc +from moldscript.argument_parser import load_variables +from moldscript.utils import ( + initiate_data_dict, + record_cpu_time, + format_timedelta, + resolve_data_key, + run_file_jobs, + cpu_times_seconds, +) + + +def _parse_gaussian_mulliken_spins(file): + spin_tables = [] + with open(file, encoding="utf-8", errors="replace") as handle: + lines = handle.readlines() + + i = 0 + while i < len(lines): + if lines[i].strip() != "Mulliken charges and spin densities:": + i += 1 + continue + + table = [] + i += 1 + while i < len(lines): + parts = lines[i].split() + if len(parts) == 4 and parts[0].isdigit(): + try: + table.append(float(parts[3])) + except ValueError: + break + elif table: + break + i += 1 + + if table: + spin_tables.append(table) + continue + + if not spin_tables: + return None + return np.array(spin_tables[-1]) + + +def _parse_charges_job(job): + file_name, source_path, matched_name = job + try: + parser = cc.io.ccopen(source_path) + chg_data = parser.parse() + atom_values = {} + if len(chg_data.atomcharges.keys()) == 1 and "mulliken" in chg_data.atomcharges: + atom_values["mulliken_charge"] = chg_data.atomcharges["mulliken"] + else: + for charge_type in chg_data.atomcharges.keys(): + if "mulliken" not in charge_type and "sum" not in charge_type: + atom_values[f"{charge_type}_charge"] = chg_data.atomcharges[charge_type] + + atom_spins = getattr(chg_data, "atomspins", None) + if not atom_spins: + mulliken_spins = _parse_gaussian_mulliken_spins(source_path) + atom_spins = {"mulliken": mulliken_spins} if mulliken_spins is not None else {} + for spin_type, spins in atom_spins.items(): + atom_values[f"{spin_type}_spin"] = spins + + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "atom_values": atom_values, + "metadata": getattr(chg_data, "metadata", {}), + "cpu_times": chg_data.metadata.get("cpu_time") if hasattr(chg_data, "metadata") else None, + "error": None, + } + except BaseException as exc: + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "error": f"Could not parse {file_name} to obtain charge information: {exc}", + } class charges: """ @@ -19,55 +98,58 @@ def __init__(self, data, data_dict, create_dat=True, **kwargs): start_time_overall = time.time() # load default and user-specified variables - self.args = load_variables(kwargs, "SPC", create_dat=create_dat) + self.args = load_variables(kwargs, "CHARGES", create_dat=create_dat) self.data = data - self.data_dict = data_dict - self.module_cpu_seconds = 0.0 - if self.data_dict == {}: - self.data_dict = initiate_data_dict(self.data, logger=self.args.log) + self.data_dict = data_dict + self.module_cpu_seconds = 0.0 + if self.data_dict == {}: + self.data_dict = initiate_data_dict( + self.data, + logger=self.args.log, + workers=self.args.workers, + ) if len(self.data.keys()) == 0: self.args.log.write(f"\nx Could not find files to obtain information for charge data") sys.exit() else: self.file_data = self.get_data() - if create_dat: - elapsed_time = round(time.time() - start_time_overall, 2) - self.args.log.write(f"-- Charges Collection complete in {elapsed_time} seconds") + if create_dat: + elapsed_time = round(time.time() - start_time_overall, 2) + self.args.log.write(f"-- Charges Collection complete in {elapsed_time} seconds") + self.args.log.finalize() def get_data(self): - self.args.log.write(f"-- Charges Collection starting") - self.module_cpu_seconds = 0.0 - total = len(self.data) - last_step = 0 - for idx, file_name in enumerate(self.data.keys(), start=1): - percent = int((idx / total) * 100) if total else 100 - step = percent // 5 - if step > last_step: - for s in range(last_step + 1, step + 1): - self.args.log.write(f"Progress: {s * 5}% ({idx}/{total})") - last_step = step - chg_data = self.parse_cc_data(file_name, self.data[file_name]) - filename = self.get_filename(file_name) - - try: - if list(self.data.keys()).index(file_name) == 0: - self.args.log.write(f" Functional used: {chg_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {chg_data.metadata['basis_set']}") - except: - pass - self.args.log.write_only(f"o Parsing Charge Data from {os.path.basename(file_name)}") - if len(chg_data.atomcharges.keys()) == 1 and 'mulliken' in chg_data.atomcharges: - self.data_dict[filename]['atom']['mulliken_charge'] = chg_data.atomcharges['mulliken'] - else: - for i in chg_data.atomcharges.keys(): - if 'mulliken' not in i and 'sum' not in i: - self.data_dict[filename]['atom'][str(i)+'_charge'] = chg_data.atomcharges[i] - - - cpu_times = chg_data.metadata.get("cpu_time") if chg_data and hasattr(chg_data, "metadata") else None - self.module_cpu_seconds += record_cpu_time(self.data_dict, file_name, self.data[file_name], cpu_times) + self.args.log.write(f"-- Charges Collection starting") + self.module_cpu_seconds = 0.0 + jobs = [] + for file_name in self.data.keys(): + source_path = self.data[file_name] + filename = self.get_filename(file_name) + jobs.append((file_name, source_path, filename)) + + for idx, result in enumerate( + run_file_jobs(jobs, _parse_charges_job, workers=self.args.workers, logger=self.args.log) + ): + if result.get("error"): + self.args.log.write(f"\nx {result['error']}") + raise SystemExit + + if idx == 0: + metadata = result["metadata"] + try: + self.args.log.write(f" Functional used: {metadata['functional']}") + self.args.log.write(f" Basis set used: {metadata['basis_set']}") + except: + pass + self.args.log.write_only(f"o Parsing Charge Data from {os.path.basename(result['file_name'])}") + filename = result["matched_name"] + for key, value in result["atom_values"].items(): + self.data_dict[filename]['atom'][key] = value + + self.module_cpu_seconds += cpu_times_seconds(result["cpu_times"]) + record_cpu_time(self.data_dict, filename, result["source_path"], result["cpu_times"]) module_cpu_td = datetime.timedelta(seconds=self.module_cpu_seconds) if self.module_cpu_seconds: self.args.log.write(f"-- Charges CPU time: {format_timedelta(module_cpu_td)}") @@ -83,28 +165,22 @@ def parse_cc_data(self, file_name, file): self.args.log.write_only( f"\nx Could not parse {file_name} to obtain charge energy information") cc_data = None - return cc_data - - def get_filename(self, fullname): - try: - flist = list(self.data_dict.keys()) - tempname = fullname - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except ValueError: - pass - for i in range(fullname.count("_")+1): - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except: - tempname = tempname.rsplit("_", 1)[0] - self.args.log.write_only(tempname) - - except: - self.args.log.write('Issue matching one of your filenames, make sure you have a charge file for each opt file') - raise SystemExit + return cc_data + + def get_atom_spins(self, cc_data, file): + atom_spins = getattr(cc_data, "atomspins", None) if cc_data is not None else None + if atom_spins: + return atom_spins + + mulliken_spins = self.parse_gaussian_mulliken_spins(file) + if mulliken_spins is None: + return {} + return {"mulliken": mulliken_spins} + + @staticmethod + def parse_gaussian_mulliken_spins(file): + return _parse_gaussian_mulliken_spins(file) + + def get_filename(self, fullname): + return resolve_data_key(fullname, self.data_dict, module_name="CHARGES", logger=self.args.log) diff --git a/moldscript/examples/arbr/mlip/neutral/arbr141_wb97xd_neutral_vertical.extxyz b/moldscript/examples/arbr/mlip/neutral/arbr141_wb97xd_neutral_vertical.extxyz new file mode 100644 index 0000000..5aae01f --- /dev/null +++ b/moldscript/examples/arbr/mlip/neutral/arbr141_wb97xd_neutral_vertical.extxyz @@ -0,0 +1,17 @@ +15 +Properties=species:S:1:pos:R:3:q_mace_polar:R:1 source_file=arbr141_wb97xd.com gaussian_charge=0 gaussian_multiplicity=1 charge=0 spin=1 external_field="_JSON [0.0, 0.0, 0.0]" mace_polar_model=polar-1-m mace_polar_state=neutral mace_polar_charge=0 mace_polar_spin=1 mace_polar_energy_eV=-86425.234375 mace_polar_geometry_type=vertical_neutral_optimized mace_polar_charge_convention=positive_atomic_charge mace_polar_opt_converged=1 mace_polar_dipole_x=-1.1098721027374268 mace_polar_dipole_y=-0.11217078566551208 mace_polar_dipole_z=-0.17991302907466888 pbc="F F F" +C -2.47178202 0.21792328 0.39921730 0.00467898 +C -1.06265890 -0.01285161 -0.01051100 -0.00270531 +N -0.70472745 -0.66990959 -1.13768365 0.11127330 +N 0.61520291 -0.76611894 -1.31636643 -0.07294081 +C 1.12846984 -0.15113882 -0.27053090 -0.01182845 +C 2.60679007 -0.03519722 -0.08833220 0.02424241 +F 2.99562714 -0.60934078 1.06479432 -0.01486355 +F 2.98384458 1.25487132 -0.02561862 -0.01487167 +F 3.28655818 -0.61074800 -1.07960002 -0.01344590 +C 0.12405768 0.34172663 0.58289979 -0.03137562 +Br 0.31908371 1.27876877 2.18279472 -0.01216313 +H -2.67740440 1.28506085 0.48103547 0.00644232 +H -2.66780437 -0.23570540 1.37058632 0.00643099 +H -3.15874010 -0.21190643 -0.32820873 0.00414347 +H -1.31661604 -1.07553171 -1.82457569 0.01698296 diff --git a/moldscript/examples/arbr/mlip/oxidized/arbr141_wb97xd_cation_Nminus1_vertical.extxyz b/moldscript/examples/arbr/mlip/oxidized/arbr141_wb97xd_cation_Nminus1_vertical.extxyz new file mode 100644 index 0000000..d5cfb30 --- /dev/null +++ b/moldscript/examples/arbr/mlip/oxidized/arbr141_wb97xd_cation_Nminus1_vertical.extxyz @@ -0,0 +1,17 @@ +15 +Properties=species:S:1:pos:R:3:q_mace_polar:R:1 source_file=arbr141_wb97xd.com gaussian_charge=0 gaussian_multiplicity=1 charge=0 spin=1 external_field="_JSON [0.0, 0.0, 0.0]" mace_polar_model=polar-1-m mace_polar_state=cation_Nminus1 mace_polar_charge=1 mace_polar_spin=2 mace_polar_energy_eV=-86416.0546875 mace_polar_geometry_type=vertical_neutral_optimized mace_polar_charge_convention=positive_atomic_charge mace_polar_dipole_x=-1.1937153339385986 mace_polar_dipole_y=0.175857812166214 mace_polar_dipole_z=0.3127480149269104 pbc="F F F" +C -2.47178202 0.21792328 0.39921730 0.01855556 +C -1.06265890 -0.01285161 -0.01051100 0.16391574 +N -0.70472745 -0.66990959 -1.13768365 0.16162641 +N 0.61520291 -0.76611894 -1.31636643 0.01726797 +C 1.12846984 -0.15113882 -0.27053090 0.03034973 +C 2.60679007 -0.03519722 -0.08833220 0.01649275 +F 2.99562714 -0.60934078 1.06479432 0.00523809 +F 2.98384458 1.25487132 -0.02561862 0.00529989 +F 3.28655818 -0.61074800 -1.07960002 0.00965840 +C 0.12405768 0.34172663 0.58289979 0.27630472 +Br 0.31908371 1.27876877 2.18279472 0.16166651 +H -2.67740440 1.28506085 0.48103547 0.02614430 +H -2.66780437 -0.23570540 1.37058632 0.02599732 +H -3.15874010 -0.21190643 -0.32820873 0.02538601 +H -1.31661604 -1.07553171 -1.82457569 0.05609662 diff --git a/moldscript/examples/arbr/mlip/reduced/arbr141_wb97xd_anion_Nplus1_vertical.extxyz b/moldscript/examples/arbr/mlip/reduced/arbr141_wb97xd_anion_Nplus1_vertical.extxyz new file mode 100644 index 0000000..de67e19 --- /dev/null +++ b/moldscript/examples/arbr/mlip/reduced/arbr141_wb97xd_anion_Nplus1_vertical.extxyz @@ -0,0 +1,17 @@ +15 +Properties=species:S:1:pos:R:3:q_mace_polar:R:1 source_file=arbr141_wb97xd.com gaussian_charge=0 gaussian_multiplicity=1 charge=0 spin=1 external_field="_JSON [0.0, 0.0, 0.0]" mace_polar_model=polar-1-m mace_polar_state=anion_Nplus1 mace_polar_charge=-1 mace_polar_spin=2 mace_polar_energy_eV=-86424.1171875 mace_polar_geometry_type=vertical_neutral_optimized mace_polar_charge_convention=positive_atomic_charge mace_polar_dipole_x=-0.1427658200263977 mace_polar_dipole_y=-0.2935555875301361 mace_polar_dipole_z=-0.500504732131958 pbc="F F F" +C -2.47178202 0.21792328 0.39921730 -0.00100828 +C -1.06265890 -0.01285161 -0.01051100 -0.03588311 +N -0.70472745 -0.66990959 -1.13768365 0.11778475 +N 0.61520291 -0.76611894 -1.31636643 -0.15077969 +C 1.12846984 -0.15113882 -0.27053090 -0.06396194 +C 2.60679007 -0.03519722 -0.08833220 0.02548753 +F 2.99562714 -0.60934078 1.06479432 -0.03711466 +F 2.98384458 1.25487132 -0.02561862 -0.03723118 +F 3.28655818 -0.61074800 -1.07960002 -0.03745676 +C 0.12405768 0.34172663 0.58289979 -0.06155983 +Br 0.31908371 1.27876877 2.18279472 -0.19956234 +H -2.67740440 1.28506085 0.48103547 -0.09592579 +H -2.66780437 -0.23570540 1.37058632 -0.09638281 +H -3.15874010 -0.21190643 -0.32820873 -0.14702687 +H -1.31661604 -1.07553171 -1.82457569 -0.17937894 diff --git a/moldscript/examples/spin_examples/A1a_cat_rad_opt.log b/moldscript/examples/spin_examples/A1a_cat_rad_opt.log new file mode 100644 index 0000000..4e23859 --- /dev/null +++ b/moldscript/examples/spin_examples/A1a_cat_rad_opt.log @@ -0,0 +1,8814 @@ + Entering Gaussian System, Link 0=g16 + AtFile(1): /home/aplatt/nrel_redox/def2-svpd.gbs + -H 0 + S 3 1.00 + 13.0107010 0.19682158D-01 + 1.9622572 0.13796524 + 0.44453796 0.47831935 + S 1 1.00 + 0.12194962 1.0000000 + P 1 1.00 + 0.8000000 1.0000000 + P 1 1.00 + 0.11704099050 1.0000000 + **** + -C 0 + S 5 1.00 + 1238.4016938 0.54568832082D-02 + 186.29004992 0.40638409211D-01 + 42.251176346 0.18025593888 + 11.676557932 0.46315121755 + 3.5930506482 0.44087173314 + S 1 1.00 + 0.40245147363 1.0000000 + S 1 1.00 + 0.13090182668 1.0000000 + S 1 1.00 + 0.67053540256D-01 1.0000000 + P 3 1.00 + 9.4680970621 0.38387871728D-01 + 2.0103545142 0.21117025112 + 0.54771004707 0.51328172114 + P 1 1.00 + 0.15268613795 1.0000000 + D 1 1.00 + 0.8000000 1.0000000 + D 1 1.00 + 0.11713185140 1.0000000 + **** + -N 0 + S 5 1.00 + 1712.8415853 -0.53934125305D-02 + 257.64812677 -0.40221581118D-01 + 58.458245853 -0.17931144990 + 16.198367905 -0.46376317823 + 5.0052600809 -0.44171422662 + S 1 1.00 + 0.58731856571 1.0000000 + S 1 1.00 + 0.18764592253 1.0000000 + S 1 1.00 + 0.96171241529D-01 1.0000000 + P 3 1.00 + 13.571470233 -0.40072398852D-01 + 2.9257372874 -0.21807045028 + 0.79927750754 -0.51294466049 + P 1 1.00 + 0.21954348034 1.0000000 + D 1 1.00 + 1.0000000 1.0000000 + D 1 1.00 + 0.16697708112 1.0000000 + **** + -O 0 + S 5 1.00 + 2266.1767785 -0.53431809926D-02 + 340.87010191 -0.39890039230D-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + S 1 1.00 + 0.80975975668 1.0000000 + S 1 1.00 + 0.25530772234 1.0000000 + S 1 1.00 + 0.76572453250D-01 1.0000000 + P 3 1.00 + 17.721504317 0.43394573193D-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + P 1 1.00 + 0.27641544411 1.0000000 + P 1 1.00 + 0.69002276350D-01 1.0000000 + D 1 1.00 + 1.2000000 1.0000000 + D 1 1.00 + 0.17992024323 1.0000000 + **** + -F 0 + S 5 1.00 + 2894.8325990 -0.53408255515D-02 + 435.41939120 -0.39904258866D-01 + 98.843328866 -0.17912768038 + 27.485198001 -0.46758090825 + 8.5405498171 -0.44653131020 + S 1 1.00 + 1.0654578038 1.0000000 + S 1 1.00 + 0.33247346748 1.0000000 + S 1 1.00 + 0.98097752264D-01 1.0000000 + P 3 1.00 + 22.696633924 -0.45212874436D-01 + 4.9872339257 -0.23754317067 + 1.3491613954 -0.51287353587 + P 1 1.00 + 0.34829881977 1.0000000 + P 1 1.00 + 0.83372148304D-01 1.0000000 + D 1 1.00 + 1.4000000 1.0000000 + D 1 1.00 + 0.22301361948 1.0000000 + **** + -Si 0 + S 5 1.00 + 6903.7118686 0.13373962995D-02 + 1038.4346419 0.99966546241D-02 + 235.87581480 0.44910165101D-01 + 66.069385169 0.11463638540 + 20.247945761 0.10280063858 + S 3 1.00 + 34.353481730 0.70837285010D-01 + 3.6370788192 -0.43028836252 + 1.4002048599 -0.41382774969 + S 1 1.00 + 0.20484414805 1.0000000 + S 1 1.00 + 0.77994095468D-01 1.0000000 + S 1 1.00 + 0.46834778282D-01 1.0000000 + P 5 1.00 + 179.83907373 0.61916656462D-02 + 41.907258846 0.43399431982D-01 + 12.955294367 0.15632019351 + 4.4383267393 0.29419996982 + 1.5462247904 0.23536823814 + P 1 1.00 + 0.35607612302 1.0000000 + P 1 1.00 + 0.10008513762 1.0000000 + D 1 1.00 + 0.3500000 1.0000000 + D 1 1.00 + 0.74117707708D-01 1.0000000 + **** + -S 0 + S 5 1.00 + 9184.9303010 -0.22294387756D-02 + 1381.5105503 -0.16683029937D-01 + 313.87147580 -0.75262436116D-01 + 88.053870623 -0.19376827038 + 27.039914905 -0.17718020803 + S 3 1.00 + 45.648731303 -0.10736062573 + 4.9664522326 0.65066293018 + 2.0116242047 0.59712155354 + S 1 1.00 + 0.35661077013 1.0000000 + S 1 1.00 + 0.13507221477 1.0000000 + S 1 1.00 + 0.44999823506D-01 1.0000000 + P 5 1.00 + 261.98233439 -0.92729929822D-02 + 61.306894736 -0.66547669241D-01 + 19.103729887 -0.24828595903 + 6.6567720378 -0.48703847402 + 2.3959635161 -0.39337850312 + P 1 1.00 + 0.61776161679 1.0000000 + P 1 1.00 + 0.16993376871 1.0000000 + P 1 1.00 + 0.41706793676D-01 1.0000000 + D 1 1.00 + 0.5500000 1.0000000 + D 1 1.00 + 0.10172853717 1.0000000 + **** + -Cl 0 + S 5 1.00 + 10449.8275660 0.19708362484D-02 + 1571.7365221 0.14754727977D-01 + 357.12065523 0.66679112875D-01 + 100.25185935 0.17228924084 + 30.812727554 0.15883786100 + S 3 1.00 + 51.923789434 -0.10009298909 + 5.7045760975 0.60841752753 + 2.3508376809 0.54352153355 + S 1 1.00 + 0.44605124672 1.0000000 + S 1 1.00 + 0.16848856190 1.0000000 + S 1 1.00 + 0.55344229413D-01 1.0000000 + P 5 1.00 + 307.66790569 -0.87801484118D-02 + 72.102015515 -0.63563355471D-01 + 22.532680262 -0.24016428276 + 7.8991765444 -0.47798866557 + 2.8767268321 -0.38515850005 + P 1 1.00 + 0.77459363955 1.0000000 + P 1 1.00 + 0.21037699698 1.0000000 + P 1 1.00 + 0.50046271086D-01 1.0000000 + D 1 1.00 + 0.6500000 1.0000000 + D 1 1.00 + 0.12284803390 1.0000000 + **** + -I 0 + S 2 1.00 + 11.720547572 -0.16160234511D-01 + 1.7625986449 0.35271525193 + S 6 1.00 + 445.90489176 0.20037290389D-02 + 23.336842412 -0.14989397324 + 19.583446104 0.36436474913 + 8.5112089186 -0.75538138199 + 2.1996161861 0.82816359356 + 1.0668970454 0.42161048110 + S 1 1.00 + 0.28697476318 1.0000000 + S 1 1.00 + 0.11227609607 1.0000000 + S 1 1.00 + 0.45123635492D-01 1.0000000 + P 1 1.00 + 3.0288656771 1.0000000 + P 4 1.00 + 20.499027254 0.77159335656D-01 + 10.558754576 -0.38370372780 + 1.5015895485 0.83554174719 + 0.64597173095 0.16787259488 + P 1 1.00 + 0.34506591841 1.0000000 + P 1 1.00 + 0.11134513813 1.0000000 + P 1 1.00 + 0.29795507230D-01 1.0000000 + D 5 1.00 + 51.235354920 0.40345130346D-02 + 15.616239482 -0.50768108881D-02 + 4.5266002139 0.29151065356 + 2.0529808766 0.51145783605 + 0.87640281623 0.31232025297 + D 1 1.00 + 0.30900000000 1.0000000 + D 1 1.00 + 0.77987255180D-01 1.0000000 + **** + + -I 0 + I-ECP 3 28 + f potential + 4 + 2 19.45860900 -21.84204000 + 2 19.34926000 -28.46819100 + 2 4.82376700 -0.24371300 + 2 4.88431500 -0.32080400 + s-f potential + 7 + 2 40.01583500 49.99429300 + 2 17.42974700 281.02531700 + 2 9.00548400 61.57332600 + 2 19.45860900 21.84204000 + 2 19.34926000 28.46819100 + 2 4.82376700 0.24371300 + 2 4.88431500 0.32080400 + p-f potential + 8 + 2 15.35546600 67.44284100 + 2 14.97183300 134.88113700 + 2 8.96016400 14.67505100 + 2 8.25909600 29.37566600 + 2 19.45860900 21.84204000 + 2 19.34926000 28.46819100 + 2 4.82376700 0.24371300 + 2 4.88431500 0.32080400 + d-f potential + 10 + 2 15.06890800 35.43952900 + 2 14.55532200 53.17605700 + 2 6.71864700 9.06719500 + 2 6.45639300 13.20693700 + 2 1.19177900 0.08933500 + 2 1.29115700 0.05238000 + 2 19.45860900 21.84204000 + 2 19.34926000 28.46819100 + 2 4.82376700 0.24371300 + 2 4.88431500 0.32080400 + + Initial command: + /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/aplatt/job_46371413/Gau-499390.inp" -scrdir="/scratch/aplatt/job_46371413/" + Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 499391. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 11-Feb-2026 + ****************************************** + %nprocshared=16 + Will use up to 16 processors via shared memory. + %mem=64GB + ----------------------------------------------------------- + # pbe1pbe emp=gd3bj genECP scrf=(smd,solvent=DMSO) opt freq + ----------------------------------------------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=21,74=-13,124=41/1,2,3; + 4//1; + 5/5=2,38=5,53=21/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=21,74=-13,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=21/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + -------------------------- + A1a_rad_lowestE_conf_1_opt + -------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -0.5389 1.764 0.4607 + C -1.6328 1.0098 0.0948 + N -1.5073 -0.293 -0.1972 + C -2.6836 -1.0486 -0.5639 + C -0.314 -0.8784 -0.1443 + C 0.835 -0.1765 0.1972 + C 2.1042 -1.0109 0.2682 + N 3.2628 -0.3402 0.2096 + O 2.0078 -2.2089 0.3815 + C 0.7191 1.1725 0.5151 + H -0.669 2.8065 0.7044 + H -2.6237 1.4364 0.0379 + H -3.119 -0.6451 -1.4794 + H -3.4321 -0.9863 0.2269 + H -2.4293 -2.0934 -0.726 + H -0.2314 -1.9373 -0.3556 + H 3.3379 0.6447 0.0288 + H 4.1143 -0.8801 0.248 + H 1.5729 1.7566 0.8215 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3782 estimate D2E/DX2 ! + ! R2 R(1,10) 1.3912 estimate D2E/DX2 ! + ! R3 R(1,11) 1.0785 estimate D2E/DX2 ! + ! R4 R(2,3) 1.341 estimate D2E/DX2 ! + ! R5 R(2,12) 1.0803 estimate D2E/DX2 ! + ! R6 R(3,4) 1.4454 estimate D2E/DX2 ! + ! R7 R(3,5) 1.3302 estimate D2E/DX2 ! + ! R8 R(4,13) 1.0911 estimate D2E/DX2 ! + ! R9 R(4,14) 1.0906 estimate D2E/DX2 ! + ! R10 R(4,15) 1.0875 estimate D2E/DX2 ! + ! R11 R(5,6) 1.3891 estimate D2E/DX2 ! + ! R12 R(5,16) 1.0829 estimate D2E/DX2 ! + ! R13 R(6,7) 1.5206 estimate D2E/DX2 ! + ! R14 R(6,10) 1.3908 estimate D2E/DX2 ! + ! R15 R(7,8) 1.34 estimate D2E/DX2 ! + ! R16 R(7,9) 1.2072 estimate D2E/DX2 ! + ! R17 R(8,17) 1.0042 estimate D2E/DX2 ! + ! R18 R(8,18) 1.009 estimate D2E/DX2 ! + ! R19 R(10,19) 1.0789 estimate D2E/DX2 ! + ! A1 A(2,1,10) 119.6998 estimate D2E/DX2 ! + ! A2 A(2,1,11) 119.5536 estimate D2E/DX2 ! + ! A3 A(10,1,11) 120.7464 estimate D2E/DX2 ! + ! A4 A(1,2,3) 121.0101 estimate D2E/DX2 ! + ! A5 A(1,2,12) 121.7303 estimate D2E/DX2 ! + ! A6 A(3,2,12) 117.2581 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.1409 estimate D2E/DX2 ! + ! A8 A(2,3,5) 120.1879 estimate D2E/DX2 ! + ! A9 A(4,3,5) 120.6709 estimate D2E/DX2 ! + ! A10 A(3,4,13) 110.1395 estimate D2E/DX2 ! + ! A11 A(3,4,14) 110.1644 estimate D2E/DX2 ! + ! A12 A(3,4,15) 110.4734 estimate D2E/DX2 ! + ! A13 A(13,4,14) 108.2639 estimate D2E/DX2 ! + ! A14 A(13,4,15) 108.8774 estimate D2E/DX2 ! + ! A15 A(14,4,15) 108.872 estimate D2E/DX2 ! + ! A16 A(3,5,6) 121.9679 estimate D2E/DX2 ! + ! A17 A(3,5,16) 119.405 estimate D2E/DX2 ! + ! A18 A(6,5,16) 118.6182 estimate D2E/DX2 ! + ! A19 A(5,6,7) 115.1274 estimate D2E/DX2 ! + ! A20 A(5,6,10) 118.5148 estimate D2E/DX2 ! + ! A21 A(7,6,10) 126.2378 estimate D2E/DX2 ! + ! A22 A(6,7,8) 116.4227 estimate D2E/DX2 ! + ! A23 A(6,7,9) 118.835 estimate D2E/DX2 ! + ! A24 A(8,7,9) 124.7399 estimate D2E/DX2 ! + ! A25 A(7,8,17) 124.2948 estimate D2E/DX2 ! + ! A26 A(7,8,18) 117.3992 estimate D2E/DX2 ! + ! A27 A(17,8,18) 117.9414 estimate D2E/DX2 ! + ! A28 A(1,10,6) 118.6083 estimate D2E/DX2 ! + ! A29 A(1,10,19) 119.7701 estimate D2E/DX2 ! + ! A30 A(6,10,19) 121.6066 estimate D2E/DX2 ! + ! D1 D(10,1,2,3) 0.7143 estimate D2E/DX2 ! + ! D2 D(10,1,2,12) -179.7504 estimate D2E/DX2 ! + ! D3 D(11,1,2,3) -179.1181 estimate D2E/DX2 ! + ! D4 D(11,1,2,12) 0.4172 estimate D2E/DX2 ! + ! D5 D(2,1,10,6) -0.0991 estimate D2E/DX2 ! + ! D6 D(2,1,10,19) -178.7127 estimate D2E/DX2 ! + ! D7 D(11,1,10,6) 179.7312 estimate D2E/DX2 ! + ! D8 D(11,1,10,19) 1.1177 estimate D2E/DX2 ! + ! D9 D(1,2,3,4) 179.4146 estimate D2E/DX2 ! + ! D10 D(1,2,3,5) -0.3705 estimate D2E/DX2 ! + ! D11 D(12,2,3,4) -0.1407 estimate D2E/DX2 ! + ! D12 D(12,2,3,5) -179.9259 estimate D2E/DX2 ! + ! D13 D(2,3,4,13) 62.2687 estimate D2E/DX2 ! + ! D14 D(2,3,4,14) -57.0896 estimate D2E/DX2 ! + ! D15 D(2,3,4,15) -177.4151 estimate D2E/DX2 ! + ! D16 D(5,3,4,13) -117.9472 estimate D2E/DX2 ! + ! D17 D(5,3,4,14) 122.6944 estimate D2E/DX2 ! + ! D18 D(5,3,4,15) 2.369 estimate D2E/DX2 ! + ! D19 D(2,3,5,6) -0.5994 estimate D2E/DX2 ! + ! D20 D(2,3,5,16) 178.2976 estimate D2E/DX2 ! + ! D21 D(4,3,5,6) 179.6188 estimate D2E/DX2 ! + ! D22 D(4,3,5,16) -1.4842 estimate D2E/DX2 ! + ! D23 D(3,5,6,7) 177.4588 estimate D2E/DX2 ! + ! D24 D(3,5,6,10) 1.1913 estimate D2E/DX2 ! + ! D25 D(16,5,6,7) -1.4466 estimate D2E/DX2 ! + ! D26 D(16,5,6,10) -177.7141 estimate D2E/DX2 ! + ! D27 D(5,6,7,8) 161.3919 estimate D2E/DX2 ! + ! D28 D(5,6,7,9) -19.1487 estimate D2E/DX2 ! + ! D29 D(10,6,7,8) -22.6749 estimate D2E/DX2 ! + ! D30 D(10,6,7,9) 156.7845 estimate D2E/DX2 ! + ! D31 D(5,6,10,1) -0.8118 estimate D2E/DX2 ! + ! D32 D(5,6,10,19) 177.7751 estimate D2E/DX2 ! + ! D33 D(7,6,10,1) -176.6213 estimate D2E/DX2 ! + ! D34 D(7,6,10,19) 1.9656 estimate D2E/DX2 ! + ! D35 D(6,7,8,17) -6.6128 estimate D2E/DX2 ! + ! D36 D(6,7,8,18) -179.5208 estimate D2E/DX2 ! + ! D37 D(9,7,8,17) 173.9634 estimate D2E/DX2 ! + ! D38 D(9,7,8,18) 1.0554 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 97 maximum allowed number of steps= 114. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.538900 1.764000 0.460700 + 2 6 0 -1.632800 1.009800 0.094800 + 3 7 0 -1.507300 -0.293000 -0.197200 + 4 6 0 -2.683600 -1.048600 -0.563900 + 5 6 0 -0.314000 -0.878400 -0.144300 + 6 6 0 0.835000 -0.176500 0.197200 + 7 6 0 2.104200 -1.010900 0.268200 + 8 7 0 3.262800 -0.340200 0.209600 + 9 8 0 2.007800 -2.208900 0.381500 + 10 6 0 0.719100 1.172500 0.515100 + 11 1 0 -0.669000 2.806500 0.704400 + 12 1 0 -2.623700 1.436400 0.037900 + 13 1 0 -3.119000 -0.645100 -1.479400 + 14 1 0 -3.432100 -0.986300 0.226900 + 15 1 0 -2.429300 -2.093400 -0.726000 + 16 1 0 -0.231400 -1.937300 -0.355600 + 17 1 0 3.337900 0.644700 0.028800 + 18 1 0 4.114300 -0.880100 0.248000 + 19 1 0 1.572900 1.756600 0.821500 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.378157 0.000000 + 3 N 2.366829 1.341008 0.000000 + 4 C 3.682426 2.403139 1.445366 0.000000 + 5 C 2.720089 2.315535 1.330209 2.412475 0.000000 + 6 C 2.392190 2.740042 2.378128 3.704103 1.389060 + 7 C 3.837070 4.251878 3.711457 4.859716 2.456706 + 8 N 4.352428 5.079624 4.787647 6.038196 3.634337 + 9 O 4.719734 4.867874 4.044934 4.924359 2.727169 + 10 C 1.391185 2.394694 2.758971 4.204271 2.389204 + 11 H 1.078481 2.128063 3.335046 4.530893 3.798000 + 12 H 2.152318 1.080328 2.071822 2.557533 3.275089 + 13 H 4.027985 2.724994 2.089399 1.091112 3.115276 + 14 H 3.998677 2.690603 2.089349 1.090641 3.141971 + 15 H 4.456613 3.307261 2.090730 1.087452 2.507807 + 16 H 3.802700 3.294265 2.087279 2.616574 1.082931 + 17 H 4.058195 4.984527 4.940275 6.283074 3.960577 + 18 H 5.356190 6.051806 5.669680 6.848286 4.445643 + 19 H 2.142412 3.370803 3.837479 5.282639 3.381773 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.520570 0.000000 + 8 N 2.433344 1.340010 0.000000 + 9 O 2.353737 1.207201 2.257568 0.000000 + 10 C 1.390789 2.597441 2.975231 3.621113 0.000000 + 11 H 3.378988 4.738507 5.060198 5.694186 2.152350 + 12 H 3.819611 5.328729 6.151152 5.903987 3.386986 + 13 H 4.320265 5.519940 6.608559 5.673843 4.691771 + 14 H 4.343363 5.536509 6.726026 5.577738 4.687850 + 15 H 3.896467 4.765801 6.029018 4.574686 4.703069 + 16 H 2.131482 2.588894 3.883248 2.372994 3.366367 + 17 H 2.639552 2.078543 1.004170 3.168059 2.715359 + 18 H 3.354317 2.014452 1.008969 2.494168 3.976417 + 19 H 2.161278 2.871842 2.761658 4.013468 1.078901 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.478356 0.000000 + 13 H 4.762880 2.623007 0.000000 + 14 H 4.716785 2.560997 1.768024 0.000000 + 15 H 5.399419 3.616742 1.772250 1.771806 0.000000 + 16 H 4.880444 4.154491 3.357222 3.389423 2.234352 + 17 H 4.602723 6.013946 6.754984 6.966513 6.428648 + 18 H 6.056342 7.128181 7.440414 7.547177 6.726030 + 19 H 2.478330 4.281122 5.751194 5.738212 5.764968 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.422035 0.000000 + 18 H 4.512994 1.725068 0.000000 + 19 H 4.276209 2.231573 3.706724 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.072306 1.876022 -0.128316 + 2 6 0 2.038938 0.897616 -0.040781 + 3 7 0 1.704462 -0.397744 0.051263 + 4 6 0 2.751416 -1.391250 0.128181 + 5 6 0 0.424204 -0.758512 0.066817 + 6 6 0 -0.603433 0.173833 0.002158 + 7 6 0 -2.006078 -0.412421 -0.029904 + 8 7 0 -3.006983 0.418046 0.292802 + 9 8 0 -2.146731 -1.568651 -0.347209 + 10 6 0 -0.272452 1.520292 -0.106441 + 11 1 0 1.367892 2.909509 -0.215810 + 12 1 0 3.092331 1.137145 -0.050627 + 13 1 0 3.347780 -1.239583 1.029221 + 14 1 0 3.411390 -1.309649 -0.736268 + 15 1 0 2.325519 -2.391539 0.152380 + 16 1 0 0.168576 -1.809802 0.113550 + 17 1 0 -2.878109 1.351879 0.638785 + 18 1 0 -3.943340 0.042323 0.283531 + 19 1 0 -1.029946 2.283336 -0.195843 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.6469335 0.9669656 0.7203313 + General basis read from cards: (5D, 7F) + ====================================================================================================== + Pseudopotential Parameters + ====================================================================================================== + Center Atomic Valence Angular Power + Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient + ====================================================================================================== + 1 6 + No pseudopotential on this center. + 2 6 + No pseudopotential on this center. + 3 7 + No pseudopotential on this center. + 4 6 + No pseudopotential on this center. + 5 6 + No pseudopotential on this center. + 6 6 + No pseudopotential on this center. + 7 6 + No pseudopotential on this center. + 8 7 + No pseudopotential on this center. + 9 8 + No pseudopotential on this center. + 10 6 + No pseudopotential on this center. + 11 1 + No pseudopotential on this center. + 12 1 + No pseudopotential on this center. + 13 1 + No pseudopotential on this center. + 14 1 + No pseudopotential on this center. + 15 1 + No pseudopotential on this center. + 16 1 + No pseudopotential on this center. + 17 1 + No pseudopotential on this center. + 18 1 + No pseudopotential on this center. + 19 1 + No pseudopotential on this center. + ====================================================================================================== + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 509.5808503674 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 509.5638938475 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.072306 1.876022 -0.128316 + 2 C 2 1.8500 1.000 2.038938 0.897616 -0.040781 + 3 N 3 1.8900 1.000 1.704462 -0.397744 0.051263 + 4 C 4 1.8500 1.000 2.751416 -1.391250 0.128181 + 5 C 5 1.8500 1.000 0.424204 -0.758512 0.066817 + 6 C 6 1.8500 1.000 -0.603433 0.173833 0.002158 + 7 C 7 1.8500 1.000 -2.006078 -0.412421 -0.029904 + 8 N 8 1.8900 1.000 -3.006983 0.418046 0.292802 + 9 O 9 2.2940 1.000 -2.146731 -1.568651 -0.347209 + 10 C 10 1.8500 1.000 -0.272452 1.520292 -0.106441 + 11 H 11 1.2000 1.000 1.367892 2.909509 -0.215810 + 12 H 12 1.2000 1.000 3.092331 1.137145 -0.050627 + 13 H 13 1.2000 1.000 3.347780 -1.239583 1.029221 + 14 H 14 1.2000 1.000 3.411390 -1.309649 -0.736268 + 15 H 15 1.2000 1.000 2.325519 -2.391539 0.152380 + 16 H 16 1.2000 1.000 0.168576 -1.809802 0.113550 + 17 H 17 1.2000 1.000 -2.878109 1.351879 0.638785 + 18 H 18 1.2000 1.000 -3.943340 0.042323 0.283531 + 19 H 19 1.2000 1.000 -1.029946 2.283336 -0.195843 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 509.5641647660 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6825 LenP2D= 15943. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.43D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7641648. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. + Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 810 382. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. + Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 911 215. + Error on total polarization charges = 0.03528 + SCF Done: E(UPBE1PBE) = -456.066063545 A.U. after 20 cycles + NFock= 20 Conv=0.67D-08 -V/T= 2.0097 + = 0.0000 = 0.0000 = 0.5000 = 0.7669 S= 0.5084 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.17 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7669, after 0.7501 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.17516 -14.44889 -14.40602 -10.33058 -10.27310 + Alpha occ. eigenvalues -- -10.25937 -10.25258 -10.23419 -10.23418 -10.21573 + Alpha occ. eigenvalues -- -1.05999 -1.02197 -0.92013 -0.83959 -0.79072 + Alpha occ. eigenvalues -- -0.73369 -0.68071 -0.64006 -0.60824 -0.56637 + Alpha occ. eigenvalues -- -0.53516 -0.50852 -0.49163 -0.48842 -0.46939 + Alpha occ. eigenvalues -- -0.45185 -0.43695 -0.43121 -0.40481 -0.39113 + Alpha occ. eigenvalues -- -0.38375 -0.36752 -0.31311 -0.28844 -0.28649 + Alpha occ. eigenvalues -- -0.26981 -0.11794 + Alpha virt. eigenvalues -- -0.02945 0.02881 0.04702 0.04892 0.05945 + Alpha virt. eigenvalues -- 0.07749 0.08243 0.08737 0.10238 0.10877 + Alpha virt. eigenvalues -- 0.11536 0.12089 0.12701 0.13353 0.14775 + Alpha virt. eigenvalues -- 0.15009 0.16069 0.16917 0.17517 0.18233 + Alpha virt. eigenvalues -- 0.18682 0.19585 0.20904 0.21201 0.22040 + Alpha virt. eigenvalues -- 0.22614 0.22903 0.24040 0.24664 0.26160 + Alpha virt. eigenvalues -- 0.26386 0.27561 0.27701 0.28874 0.29574 + Alpha virt. eigenvalues -- 0.29913 0.30561 0.31090 0.32153 0.32760 + Alpha virt. eigenvalues -- 0.33167 0.34072 0.35421 0.35801 0.36061 + Alpha virt. eigenvalues -- 0.36778 0.37259 0.37866 0.38354 0.38596 + Alpha virt. eigenvalues -- 0.38803 0.39502 0.39962 0.40808 0.41364 + Alpha virt. eigenvalues -- 0.41579 0.41855 0.42766 0.43272 0.43851 + Alpha virt. eigenvalues -- 0.44211 0.44816 0.46282 0.46984 0.47936 + Alpha virt. eigenvalues -- 0.48151 0.48684 0.49243 0.49914 0.50425 + Alpha virt. eigenvalues -- 0.50533 0.52077 0.52222 0.52618 0.53173 + Alpha virt. eigenvalues -- 0.54937 0.54970 0.56499 0.56886 0.57691 + Alpha virt. eigenvalues -- 0.58889 0.59363 0.59887 0.60207 0.60908 + Alpha virt. eigenvalues -- 0.63072 0.64179 0.64440 0.65279 0.66306 + Alpha virt. eigenvalues -- 0.66671 0.67878 0.69363 0.69845 0.70793 + Alpha virt. eigenvalues -- 0.72195 0.73321 0.74691 0.75480 0.76068 + Alpha virt. eigenvalues -- 0.76754 0.77518 0.78022 0.78735 0.79470 + Alpha virt. eigenvalues -- 0.81676 0.82487 0.83798 0.86098 0.86488 + Alpha virt. eigenvalues -- 0.89299 0.90249 0.92563 0.95699 0.96180 + Alpha virt. eigenvalues -- 0.97309 0.98393 0.99405 1.00057 1.01350 + Alpha virt. eigenvalues -- 1.01872 1.04313 1.05668 1.06089 1.06861 + Alpha virt. eigenvalues -- 1.09329 1.11351 1.12378 1.12914 1.13659 + Alpha virt. eigenvalues -- 1.14989 1.16039 1.18298 1.18609 1.21063 + Alpha virt. eigenvalues -- 1.21486 1.24473 1.27198 1.28201 1.29308 + Alpha virt. eigenvalues -- 1.31206 1.34278 1.35587 1.36253 1.38349 + Alpha virt. eigenvalues -- 1.38724 1.39309 1.45593 1.53051 1.55037 + Alpha virt. eigenvalues -- 1.56342 1.58097 1.58911 1.60772 1.61469 + Alpha virt. eigenvalues -- 1.61953 1.64085 1.65421 1.68356 1.69058 + Alpha virt. eigenvalues -- 1.69859 1.71422 1.72389 1.74303 1.75745 + Alpha virt. eigenvalues -- 1.77067 1.78711 1.80363 1.80977 1.84248 + Alpha virt. eigenvalues -- 1.86888 1.88549 1.91945 1.93464 1.94686 + Alpha virt. eigenvalues -- 1.97393 1.98341 1.99235 2.00580 2.01451 + Alpha virt. eigenvalues -- 2.03289 2.05009 2.05689 2.07458 2.10642 + Alpha virt. eigenvalues -- 2.10800 2.11954 2.13787 2.15131 2.18462 + Alpha virt. eigenvalues -- 2.19326 2.21920 2.22944 2.25243 2.26965 + Alpha virt. eigenvalues -- 2.28157 2.33138 2.38134 2.40613 2.42003 + Alpha virt. eigenvalues -- 2.42585 2.45873 2.48352 2.49437 2.52681 + Alpha virt. eigenvalues -- 2.55714 2.56346 2.57278 2.59406 2.63981 + Alpha virt. eigenvalues -- 2.65527 2.71039 2.73951 2.75710 2.78884 + Alpha virt. eigenvalues -- 2.79780 2.87341 2.89041 2.90956 2.95146 + Alpha virt. eigenvalues -- 2.97284 2.99866 3.02079 3.06520 3.09164 + Alpha virt. eigenvalues -- 3.12072 3.17472 3.19551 3.20891 3.24053 + Alpha virt. eigenvalues -- 3.27060 3.28840 3.35545 3.46444 3.58744 + Alpha virt. eigenvalues -- 3.63444 3.80612 3.89119 + Beta occ. eigenvalues -- -19.17429 -14.44294 -14.40604 -10.33038 -10.27232 + Beta occ. eigenvalues -- -10.25977 -10.24723 -10.23666 -10.23393 -10.20844 + Beta occ. eigenvalues -- -1.05863 -1.01222 -0.91974 -0.83279 -0.78431 + Beta occ. eigenvalues -- -0.72958 -0.67735 -0.63051 -0.60701 -0.56514 + Beta occ. eigenvalues -- -0.53277 -0.50359 -0.48535 -0.47447 -0.46574 + Beta occ. eigenvalues -- -0.45105 -0.43375 -0.42898 -0.40409 -0.38137 + Beta occ. eigenvalues -- -0.37946 -0.36463 -0.28704 -0.28247 -0.27547 + Beta occ. eigenvalues -- -0.26107 + Beta virt. eigenvalues -- -0.02537 -0.01997 0.03072 0.05019 0.05737 + Beta virt. eigenvalues -- 0.06082 0.07868 0.08464 0.08923 0.10404 + Beta virt. eigenvalues -- 0.11054 0.11722 0.12629 0.12941 0.13700 + Beta virt. eigenvalues -- 0.14999 0.15942 0.16429 0.17279 0.18109 + Beta virt. eigenvalues -- 0.18626 0.18956 0.19854 0.21089 0.21495 + Beta virt. eigenvalues -- 0.22267 0.22778 0.23268 0.24232 0.24864 + Beta virt. eigenvalues -- 0.26370 0.26650 0.27817 0.28206 0.29101 + Beta virt. eigenvalues -- 0.29869 0.30308 0.30846 0.31353 0.32425 + Beta virt. eigenvalues -- 0.33067 0.33740 0.34306 0.35617 0.35946 + Beta virt. eigenvalues -- 0.36322 0.36975 0.37544 0.38158 0.38609 + Beta virt. eigenvalues -- 0.38933 0.39176 0.39708 0.40208 0.41079 + Beta virt. eigenvalues -- 0.41630 0.41934 0.42243 0.43004 0.43468 + Beta virt. eigenvalues -- 0.44101 0.44459 0.45310 0.46655 0.47316 + Beta virt. eigenvalues -- 0.48072 0.48335 0.48896 0.49537 0.50192 + Beta virt. eigenvalues -- 0.50683 0.50807 0.52332 0.52487 0.52838 + Beta virt. eigenvalues -- 0.53323 0.55140 0.55259 0.56706 0.57070 + Beta virt. eigenvalues -- 0.57966 0.59118 0.59552 0.60129 0.60412 + Beta virt. eigenvalues -- 0.61433 0.63426 0.64434 0.64687 0.65571 + Beta virt. eigenvalues -- 0.66546 0.66933 0.68115 0.69669 0.70070 + Beta virt. eigenvalues -- 0.70990 0.72482 0.73591 0.74983 0.75742 + Beta virt. eigenvalues -- 0.76370 0.77014 0.77699 0.78423 0.79015 + Beta virt. eigenvalues -- 0.79767 0.81870 0.82869 0.84019 0.86410 + Beta virt. eigenvalues -- 0.86753 0.89611 0.90457 0.92849 0.95851 + Beta virt. eigenvalues -- 0.96327 0.97572 0.99268 0.99668 1.00352 + Beta virt. eigenvalues -- 1.01988 1.02461 1.04433 1.05870 1.06265 + Beta virt. eigenvalues -- 1.07153 1.09742 1.11686 1.12744 1.13373 + Beta virt. eigenvalues -- 1.14018 1.15659 1.16886 1.18615 1.18941 + Beta virt. eigenvalues -- 1.21264 1.21816 1.24788 1.27370 1.28513 + Beta virt. eigenvalues -- 1.29603 1.31435 1.34794 1.35985 1.36646 + Beta virt. eigenvalues -- 1.38581 1.39397 1.39708 1.45885 1.53542 + Beta virt. eigenvalues -- 1.55209 1.56855 1.58413 1.59563 1.61172 + Beta virt. eigenvalues -- 1.61679 1.62617 1.64439 1.65754 1.68739 + Beta virt. eigenvalues -- 1.69326 1.70202 1.71684 1.72710 1.74571 + Beta virt. eigenvalues -- 1.75986 1.77427 1.78963 1.80605 1.81322 + Beta virt. eigenvalues -- 1.84471 1.87167 1.88792 1.92228 1.93772 + Beta virt. eigenvalues -- 1.94874 1.97765 1.98656 1.99474 2.00857 + Beta virt. eigenvalues -- 2.01756 2.03906 2.05309 2.06511 2.07815 + Beta virt. eigenvalues -- 2.10933 2.11232 2.12530 2.14220 2.15583 + Beta virt. eigenvalues -- 2.18622 2.19821 2.22127 2.23152 2.25473 + Beta virt. eigenvalues -- 2.27585 2.28444 2.33382 2.38436 2.41571 + Beta virt. eigenvalues -- 2.42470 2.42885 2.45987 2.49158 2.49708 + Beta virt. eigenvalues -- 2.53431 2.56521 2.56959 2.57886 2.59697 + Beta virt. eigenvalues -- 2.64050 2.65644 2.71164 2.74044 2.76006 + Beta virt. eigenvalues -- 2.78993 2.81297 2.88579 2.89159 2.91363 + Beta virt. eigenvalues -- 2.95748 2.97630 3.00333 3.02338 3.06640 + Beta virt. eigenvalues -- 3.09368 3.12163 3.17678 3.19771 3.21024 + Beta virt. eigenvalues -- 3.25095 3.27271 3.29163 3.35569 3.46704 + Beta virt. eigenvalues -- 3.58818 3.63517 3.80818 3.89198 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 7.486702 -0.882203 -0.265828 -0.039531 0.150129 0.366784 + 2 C -0.882203 6.619148 0.067410 -0.162758 -0.446843 -0.318010 + 3 N -0.265828 0.067410 8.542789 0.514979 -0.244841 -0.370148 + 4 C -0.039531 -0.162758 0.514979 4.424528 -0.232153 -0.058998 + 5 C 0.150129 -0.446843 -0.244841 -0.232153 6.847119 -0.235312 + 6 C 0.366784 -0.318010 -0.370148 -0.058998 -0.235312 8.857954 + 7 C 0.002404 0.058320 0.097416 0.000885 -0.294823 -0.682567 + 8 N 0.004459 -0.000469 0.000891 -0.000095 0.002093 0.084154 + 9 O -0.010381 0.001561 0.026349 -0.002265 -0.105299 -0.025423 + 10 C -0.044258 0.219590 0.204607 -0.022069 -0.323370 0.152961 + 11 H -0.171581 -0.059125 0.166902 -0.000686 0.029009 -0.166936 + 12 H -0.340829 0.333408 -0.456713 0.010774 0.133591 0.146136 + 13 H 0.003884 0.047111 0.042824 0.244384 0.004915 0.003586 + 14 H 0.006268 0.048975 0.058888 0.231101 -0.000684 0.003234 + 15 H 0.010867 0.005832 0.042642 0.252475 0.069180 0.013451 + 16 H 0.028310 0.097474 -0.346551 0.024320 -0.014544 -0.365771 + 17 H 0.000075 0.000120 0.000160 0.000004 -0.008003 -0.053221 + 18 H -0.000551 0.000038 -0.000075 0.000000 0.000664 0.022318 + 19 H -0.171255 0.005360 -0.071090 0.002524 0.068680 -0.124304 + 7 8 9 10 11 12 + 1 C 0.002404 0.004459 -0.010381 -0.044258 -0.171581 -0.340829 + 2 C 0.058320 -0.000469 0.001561 0.219590 -0.059125 0.333408 + 3 N 0.097416 0.000891 0.026349 0.204607 0.166902 -0.456713 + 4 C 0.000885 -0.000095 -0.002265 -0.022069 -0.000686 0.010774 + 5 C -0.294823 0.002093 -0.105299 -0.323370 0.029009 0.133591 + 6 C -0.682567 0.084154 -0.025423 0.152961 -0.166936 0.146136 + 7 C 6.537357 -0.057859 0.189215 -0.409861 -0.000960 -0.001831 + 8 N -0.057859 6.188213 0.034457 0.017696 0.000235 -0.000033 + 9 O 0.189215 0.034457 8.544166 0.000236 0.001417 -0.000710 + 10 C -0.409861 0.017696 0.000236 6.573337 -0.019676 -0.053715 + 11 H -0.000960 0.000235 0.001417 -0.019676 1.758354 -0.238227 + 12 H -0.001831 -0.000033 -0.000710 -0.053715 -0.238227 1.664962 + 13 H 0.000310 -0.000009 -0.000049 0.001132 0.000038 -0.019944 + 14 H 0.000191 -0.000002 -0.000023 0.000969 -0.000178 -0.022686 + 15 H -0.001241 0.000025 0.000820 -0.000337 -0.000030 0.015902 + 16 H -0.109848 0.007245 0.077528 0.028435 -0.005811 0.018015 + 17 H 0.032933 0.366057 -0.014373 0.010137 -0.000476 0.000010 + 18 H -0.045315 0.374784 -0.025589 0.012478 -0.000023 -0.000000 + 19 H -0.105453 -0.035356 -0.006874 -0.406975 -0.205102 0.025131 + 13 14 15 16 17 18 + 1 C 0.003884 0.006268 0.010867 0.028310 0.000075 -0.000551 + 2 C 0.047111 0.048975 0.005832 0.097474 0.000120 0.000038 + 3 N 0.042824 0.058888 0.042642 -0.346551 0.000160 -0.000075 + 4 C 0.244384 0.231101 0.252475 0.024320 0.000004 0.000000 + 5 C 0.004915 -0.000684 0.069180 -0.014544 -0.008003 0.000664 + 6 C 0.003586 0.003234 0.013451 -0.365771 -0.053221 0.022318 + 7 C 0.000310 0.000191 -0.001241 -0.109848 0.032933 -0.045315 + 8 N -0.000009 -0.000002 0.000025 0.007245 0.366057 0.374784 + 9 O -0.000049 -0.000023 0.000820 0.077528 -0.014373 -0.025589 + 10 C 0.001132 0.000969 -0.000337 0.028435 0.010137 0.012478 + 11 H 0.000038 -0.000178 -0.000030 -0.005811 -0.000476 -0.000023 + 12 H -0.019944 -0.022686 0.015902 0.018015 0.000010 -0.000000 + 13 H 0.645868 -0.025992 -0.025692 0.010375 0.000001 0.000000 + 14 H -0.025992 0.649985 -0.038183 0.007489 0.000001 0.000000 + 15 H -0.025692 -0.038183 0.759344 -0.011351 -0.000004 0.000001 + 16 H 0.010375 0.007489 -0.011351 1.493537 0.001115 -0.000374 + 17 H 0.000001 0.000001 -0.000004 0.001115 1.101606 -0.324130 + 18 H 0.000000 0.000000 0.000001 -0.000374 -0.324130 0.918338 + 19 H -0.000011 -0.000024 -0.000140 0.008176 0.005388 0.001907 + 19 + 1 C -0.171255 + 2 C 0.005360 + 3 N -0.071090 + 4 C 0.002524 + 5 C 0.068680 + 6 C -0.124304 + 7 C -0.105453 + 8 N -0.035356 + 9 O -0.006874 + 10 C -0.406975 + 11 H -0.205102 + 12 H 0.025131 + 13 H -0.000011 + 14 H -0.000024 + 15 H -0.000140 + 16 H 0.008176 + 17 H 0.005388 + 18 H 0.001907 + 19 H 1.326098 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C -0.429943 0.073532 0.054489 0.000229 0.036274 -0.032524 + 2 C 0.073532 0.464005 -0.114138 0.012936 0.006403 0.043636 + 3 N 0.054489 -0.114138 0.192137 -0.029895 -0.017585 0.003617 + 4 C 0.000229 0.012936 -0.029895 -0.037505 0.016773 0.000194 + 5 C 0.036274 0.006403 -0.017585 0.016773 0.114086 0.002297 + 6 C -0.032524 0.043636 0.003617 0.000194 0.002297 0.099907 + 7 C -0.010399 0.000561 -0.001969 -0.000538 0.010961 -0.052902 + 8 N -0.000364 -0.000660 -0.000133 0.000019 -0.000186 0.030738 + 9 O 0.001503 -0.000974 -0.001836 0.000100 -0.006471 0.017096 + 10 C 0.020382 -0.028759 0.024552 -0.001004 -0.027144 -0.100888 + 11 H 0.016359 -0.017020 -0.004612 -0.000345 -0.003696 -0.009969 + 12 H 0.006742 0.077321 0.028505 -0.001259 -0.008715 -0.006369 + 13 H -0.000483 0.002473 -0.002041 0.002353 -0.000796 -0.000128 + 14 H -0.000998 0.001992 0.000400 0.003207 -0.000069 -0.000798 + 15 H -0.001216 -0.002124 0.008669 0.003170 -0.003664 -0.000041 + 16 H -0.009480 0.000680 0.026218 0.002857 -0.017245 0.000410 + 17 H 0.000101 0.000106 0.000079 -0.000000 -0.000032 -0.006673 + 18 H 0.000018 0.000044 0.000021 -0.000001 -0.000150 -0.008018 + 19 H -0.009507 -0.007918 -0.006214 0.000077 -0.000287 -0.032550 + 7 8 9 10 11 12 + 1 C -0.010399 -0.000364 0.001503 0.020382 0.016359 0.006742 + 2 C 0.000561 -0.000660 -0.000974 -0.028759 -0.017020 0.077321 + 3 N -0.001969 -0.000133 -0.001836 0.024552 -0.004612 0.028505 + 4 C -0.000538 0.000019 0.000100 -0.001004 -0.000345 -0.001259 + 5 C 0.010961 -0.000186 -0.006471 -0.027144 -0.003696 -0.008715 + 6 C -0.052902 0.030738 0.017096 -0.100888 -0.009969 -0.006369 + 7 C 0.337113 -0.121694 -0.119639 -0.034615 0.001389 -0.000537 + 8 N -0.121694 0.061619 0.038977 0.013426 -0.000213 0.000027 + 9 O -0.119639 0.038977 0.096621 0.001909 -0.000139 0.000111 + 10 C -0.034615 0.013426 0.001909 0.800049 0.022022 -0.014467 + 11 H 0.001389 -0.000213 -0.000139 0.022022 0.046628 0.003924 + 12 H -0.000537 0.000027 0.000111 -0.014467 0.003924 -0.138420 + 13 H -0.000096 0.000004 0.000087 -0.000062 0.000037 0.001503 + 14 H 0.000171 -0.000006 -0.000103 0.000197 0.000019 0.002224 + 15 H 0.000243 -0.000010 -0.000161 -0.000042 0.000031 -0.001106 + 16 H -0.011711 0.001839 0.011594 -0.000325 0.000456 -0.002873 + 17 H 0.017226 -0.009921 -0.004296 -0.000983 0.000055 -0.000004 + 18 H 0.029734 -0.021780 -0.010222 -0.001541 0.000011 -0.000001 + 19 H -0.027715 0.004688 0.001122 -0.030562 -0.035474 0.000851 + 13 14 15 16 17 18 + 1 C -0.000483 -0.000998 -0.001216 -0.009480 0.000101 0.000018 + 2 C 0.002473 0.001992 -0.002124 0.000680 0.000106 0.000044 + 3 N -0.002041 0.000400 0.008669 0.026218 0.000079 0.000021 + 4 C 0.002353 0.003207 0.003170 0.002857 -0.000000 -0.000001 + 5 C -0.000796 -0.000069 -0.003664 -0.017245 -0.000032 -0.000150 + 6 C -0.000128 -0.000798 -0.000041 0.000410 -0.006673 -0.008018 + 7 C -0.000096 0.000171 0.000243 -0.011711 0.017226 0.029734 + 8 N 0.000004 -0.000006 -0.000010 0.001839 -0.009921 -0.021780 + 9 O 0.000087 -0.000103 -0.000161 0.011594 -0.004296 -0.010222 + 10 C -0.000062 0.000197 -0.000042 -0.000325 -0.000983 -0.001541 + 11 H 0.000037 0.000019 0.000031 0.000456 0.000055 0.000011 + 12 H 0.001503 0.002224 -0.001106 -0.002873 -0.000004 -0.000001 + 13 H 0.014320 0.000996 -0.000631 0.000403 -0.000000 -0.000000 + 14 H 0.000996 0.010975 -0.001107 -0.000903 0.000000 0.000000 + 15 H -0.000631 -0.001107 -0.001842 -0.001555 0.000000 0.000000 + 16 H 0.000403 -0.000903 -0.001555 -0.013112 -0.000138 -0.000172 + 17 H -0.000000 0.000000 0.000000 -0.000138 0.001660 0.005163 + 18 H -0.000000 0.000000 0.000000 -0.000172 0.005163 0.008298 + 19 H 0.000010 0.000007 0.000013 0.000950 0.000027 -0.000739 + 19 + 1 C -0.009507 + 2 C -0.007918 + 3 N -0.006214 + 4 C 0.000077 + 5 C -0.000287 + 6 C -0.032550 + 7 C -0.027715 + 8 N 0.004688 + 9 O 0.001122 + 10 C -0.030562 + 11 H -0.035474 + 12 H 0.000851 + 13 H 0.000010 + 14 H 0.000007 + 15 H 0.000013 + 16 H 0.000950 + 17 H 0.000027 + 18 H -0.000739 + 19 H 0.066983 + Mulliken charges and spin densities: + 1 2 + 1 C -0.133466 -0.285285 + 2 C 0.365058 0.512094 + 3 N -1.010610 0.160266 + 4 C 0.812580 -0.028632 + 5 C 0.600491 0.100754 + 6 C -1.249886 -0.052966 + 7 C 0.790724 0.015582 + 8 N 0.013511 -0.003629 + 9 O -0.684761 0.025277 + 10 C 0.058683 0.642145 + 11 H -0.087144 0.019465 + 12 H -0.213241 -0.052541 + 13 H 0.067269 0.017949 + 14 H 0.080672 0.016204 + 15 H -0.093561 -0.001373 + 16 H 0.052231 -0.012105 + 17 H -0.117400 0.002370 + 18 H 0.065529 0.000665 + 19 H 0.683321 -0.076239 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.220610 -0.265820 + 2 C 0.151817 0.459554 + 3 N -1.010610 0.160266 + 4 C 0.866961 0.004148 + 5 C 0.652721 0.088648 + 6 C -1.249886 -0.052966 + 7 C 0.790724 0.015582 + 8 N -0.038360 -0.000594 + 9 O -0.684761 0.025277 + 10 C 0.742004 0.565906 + Electronic spatial extent (au): = 1555.0653 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 2.6841 Y= 2.0747 Z= 1.6586 Tot= 3.7762 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -42.2021 YY= -58.0564 ZZ= -62.9600 + XY= -14.1298 XZ= -4.0101 YZ= -1.1517 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 12.2040 YY= -3.6502 ZZ= -8.5538 + XY= -14.1298 XZ= -4.0101 YZ= -1.1517 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -21.5482 YYY= 8.7487 ZZZ= 1.1868 XYY= 16.0830 + XXY= 17.3285 XXZ= 13.6275 XZZ= -1.8699 YZZ= -4.8907 + YYZ= 4.1151 XYZ= -0.9012 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1081.8006 YYYY= -535.4752 ZZZZ= -85.9120 XXXY= -86.4021 + XXXZ= -41.7547 YYYX= -45.4688 YYYZ= -6.1159 ZZZX= 0.4784 + ZZZY= 2.9186 XXYY= -324.7765 XXZZ= -252.3322 YYZZ= -118.3889 + XXYZ= 1.5998 YYXZ= -12.9100 ZZXY= -9.1139 + N-N= 5.095641647660D+02 E-N=-2.080265957973D+03 KE= 4.517044284947D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.05008 -56.29686 -20.08812 -18.77861 + 2 C(13) 0.05320 59.80797 21.34097 19.94979 + 3 N(14) 0.07582 24.49703 8.74115 8.17133 + 4 C(13) -0.01365 -15.34746 -5.47636 -5.11936 + 5 C(13) -0.00236 -2.64752 -0.94470 -0.88312 + 6 C(13) -0.01399 -15.72387 -5.61067 -5.24492 + 7 C(13) -0.00105 -1.17836 -0.42047 -0.39306 + 8 N(14) -0.00160 -0.51774 -0.18474 -0.17270 + 9 O(17) 0.01346 -8.15950 -2.91151 -2.72172 + 10 C(13) 0.08025 90.22023 32.19282 30.09423 + 11 H(1) 0.00176 7.88350 2.81303 2.62965 + 12 H(1) -0.00645 -28.82106 -10.28407 -9.61367 + 13 H(1) 0.00485 21.68537 7.73788 7.23346 + 14 H(1) 0.00436 19.47156 6.94794 6.49501 + 15 H(1) 0.00008 0.37675 0.13443 0.12567 + 16 H(1) -0.00145 -6.46945 -2.30846 -2.15798 + 17 H(1) 0.00004 0.17421 0.06216 0.05811 + 18 H(1) -0.00010 -0.43943 -0.15680 -0.14658 + 19 H(1) -0.00803 -35.90428 -12.81154 -11.97638 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.076548 0.054830 -0.131378 + 2 Atom -0.195671 -0.192955 0.388627 + 3 Atom -0.312583 -0.304377 0.616960 + 4 Atom 0.002721 0.005288 -0.008009 + 5 Atom -0.027694 -0.041595 0.069289 + 6 Atom -0.029116 -0.015984 0.045100 + 7 Atom -0.006523 -0.007037 0.013561 + 8 Atom 0.004492 0.001798 -0.006290 + 9 Atom -0.057640 -0.045947 0.103587 + 10 Atom -0.258014 -0.247678 0.505692 + 11 Atom 0.007065 -0.000028 -0.007038 + 12 Atom 0.023776 -0.025320 0.001544 + 13 Atom 0.002713 0.000720 -0.003433 + 14 Atom 0.003115 0.001207 -0.004322 + 15 Atom -0.002703 0.006701 -0.003998 + 16 Atom -0.005169 0.009063 -0.003894 + 17 Atom 0.005727 -0.003175 -0.002553 + 18 Atom 0.002605 -0.000946 -0.001658 + 19 Atom -0.001760 -0.001972 0.003732 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.005521 0.001422 -0.015463 + 2 Atom 0.003799 -0.004757 0.041606 + 3 Atom -0.001958 -0.003812 0.065891 + 4 Atom -0.008652 0.000592 -0.000949 + 5 Atom 0.002904 0.005794 0.001006 + 6 Atom 0.002700 0.006882 0.010741 + 7 Atom 0.002960 0.001067 -0.008546 + 8 Atom -0.000023 -0.000850 -0.003934 + 9 Atom 0.011127 -0.028010 -0.051193 + 10 Atom -0.007080 -0.004527 0.085658 + 11 Atom -0.002929 0.000350 -0.000700 + 12 Atom 0.011950 -0.000728 0.002154 + 13 Atom -0.005542 0.003221 -0.003016 + 14 Atom -0.006032 -0.002272 0.002119 + 15 Atom -0.004585 0.000236 -0.000606 + 16 Atom 0.003249 -0.000147 -0.001056 + 17 Atom -0.000280 -0.001490 0.000577 + 18 Atom 0.000345 -0.000442 -0.000229 + 19 Atom -0.035193 0.003194 0.000483 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.1327 -17.801 -6.352 -5.938 -0.0046 0.0821 0.9966 + 1 C(13) Bbb 0.0547 7.335 2.617 2.447 0.2486 0.9654 -0.0783 + Bcc 0.0780 10.466 3.735 3.491 0.9686 -0.2474 0.0249 + + Baa -0.1999 -26.830 -9.574 -8.949 -0.6980 0.7139 -0.0561 + 2 C(13) Bbb -0.1917 -25.722 -9.178 -8.580 0.7161 0.6966 -0.0441 + Bcc 0.3916 52.552 18.752 17.529 -0.0076 0.0709 0.9975 + + Baa -0.3133 -12.082 -4.311 -4.030 0.9285 0.3706 -0.0224 + 3 N(14) Bbb -0.3084 -11.894 -4.244 -3.967 -0.3712 0.9261 -0.0675 + Bcc 0.6217 23.976 8.555 7.998 -0.0042 0.0710 0.9975 + + Baa -0.0081 -1.084 -0.387 -0.362 0.0043 0.0736 0.9973 + 4 C(13) Bbb -0.0047 -0.635 -0.227 -0.212 0.7583 0.6499 -0.0512 + Bcc 0.0128 1.719 0.613 0.573 -0.6519 0.7565 -0.0530 + + Baa -0.0422 -5.660 -2.020 -1.888 -0.1971 0.9804 0.0014 + 5 C(13) Bbb -0.0275 -3.686 -1.315 -1.230 0.9786 0.1969 -0.0606 + Bcc 0.0696 9.346 3.335 3.117 0.0597 0.0106 0.9982 + + Baa -0.0300 -4.023 -1.436 -1.342 0.9882 -0.1360 -0.0711 + 6 C(13) Bbb -0.0176 -2.366 -0.844 -0.789 0.1214 0.9761 -0.1804 + Bcc 0.0476 6.390 2.280 2.131 0.0939 0.1697 0.9810 + + Baa -0.0119 -1.603 -0.572 -0.535 -0.5018 0.8136 0.2936 + 7 C(13) Bbb -0.0047 -0.630 -0.225 -0.210 0.8650 0.4720 0.1704 + Bcc 0.0166 2.234 0.797 0.745 -0.0001 -0.3395 0.9406 + + Baa -0.0079 -0.306 -0.109 -0.102 0.0640 0.3740 0.9252 + 8 N(14) Bbb 0.0033 0.128 0.046 0.043 -0.2364 0.9064 -0.3500 + Bcc 0.0046 0.178 0.064 0.059 0.9696 0.1963 -0.1464 + + Baa -0.0645 4.671 1.667 1.558 0.7553 -0.6513 -0.0725 + 9 O(17) Bbb -0.0598 4.331 1.545 1.445 0.6348 0.6996 0.3279 + Bcc 0.1244 -9.001 -3.212 -3.002 -0.1629 -0.2937 0.9419 + + Baa -0.2642 -35.455 -12.651 -11.827 0.7272 0.6827 -0.0717 + 10 C(13) Bbb -0.2511 -33.699 -12.025 -11.241 -0.6864 0.7222 -0.0858 + Bcc 0.5153 69.154 24.676 23.067 -0.0068 0.1116 0.9937 + + Baa -0.0071 -3.792 -1.353 -1.265 -0.0046 0.0965 0.9953 + 11 H(1) Bbb -0.0010 -0.551 -0.197 -0.184 0.3422 0.9354 -0.0891 + Bcc 0.0081 4.343 1.550 1.449 0.9396 -0.3402 0.0374 + + Baa -0.0282 -15.071 -5.378 -5.027 -0.2242 0.9716 -0.0757 + 12 H(1) Bbb 0.0017 0.914 0.326 0.305 -0.0082 0.0758 0.9971 + Bcc 0.0265 14.156 5.051 4.722 0.9745 0.2242 -0.0091 + + Baa -0.0051 -2.695 -0.962 -0.899 -0.1229 0.3643 0.9231 + 13 H(1) Bbb -0.0039 -2.063 -0.736 -0.688 0.6848 0.7044 -0.1869 + Bcc 0.0089 4.759 1.698 1.587 0.7183 -0.6092 0.3360 + + Baa -0.0051 -2.700 -0.964 -0.901 0.0952 -0.2354 0.9672 + 14 H(1) Bbb -0.0039 -2.097 -0.748 -0.699 0.6670 0.7364 0.1135 + Bcc 0.0090 4.797 1.712 1.600 0.7389 -0.6343 -0.2271 + + Baa -0.0046 -2.438 -0.870 -0.813 0.9257 0.3777 0.0188 + 15 H(1) Bbb -0.0040 -2.151 -0.768 -0.718 -0.0369 0.0406 0.9985 + Bcc 0.0086 4.589 1.637 1.531 -0.3763 0.9250 -0.0515 + + Baa -0.0059 -3.137 -1.119 -1.046 0.9757 -0.2151 -0.0421 + 16 H(1) Bbb -0.0040 -2.120 -0.756 -0.707 0.0576 0.0663 0.9961 + Bcc 0.0099 5.257 1.876 1.753 0.2115 0.9743 -0.0771 + + Baa -0.0036 -1.897 -0.677 -0.633 -0.0670 0.8183 -0.5709 + 17 H(1) Bbb -0.0024 -1.306 -0.466 -0.436 0.1658 0.5734 0.8023 + Bcc 0.0060 3.203 1.143 1.068 0.9839 -0.0409 -0.1741 + + Baa -0.0018 -0.935 -0.334 -0.312 0.0790 0.2415 0.9672 + 18 H(1) Bbb -0.0009 -0.499 -0.178 -0.166 -0.1229 0.9652 -0.2310 + Bcc 0.0027 1.434 0.512 0.478 0.9893 0.1006 -0.1060 + + Baa -0.0372 -19.861 -7.087 -6.625 0.7058 0.7055 -0.0634 + 19 H(1) Bbb 0.0038 2.013 0.718 0.671 -0.0011 0.0905 0.9959 + Bcc 0.0335 17.848 6.369 5.953 0.7084 -0.7029 0.0647 + + + --------------------------------------------------------------------------------- + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6825 LenP2D= 15943. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.009111439 -0.010675451 -0.004934592 + 2 6 -0.004044460 0.057417392 0.013231342 + 3 7 -0.019504083 -0.043841973 -0.013394899 + 4 6 0.001639335 0.002937831 0.000145042 + 5 6 0.044429397 -0.001881188 0.007392406 + 6 6 -0.000728871 -0.050303114 -0.009439776 + 7 6 -0.034519440 0.041793073 -0.004735495 + 8 7 0.009528798 -0.005573210 0.002204499 + 9 8 0.010002345 -0.039208855 0.002347339 + 10 6 0.010725725 0.034891177 0.007561961 + 11 1 -0.002558466 0.008186135 0.001591830 + 12 1 -0.006034693 0.000742541 -0.000680305 + 13 1 -0.002716837 0.002435083 -0.005442320 + 14 1 -0.004187233 0.000555591 0.004847029 + 15 1 0.002725656 -0.003932791 -0.000355631 + 16 1 -0.003777942 -0.004021123 -0.001786773 + 17 1 -0.002184936 0.005364908 -0.000870582 + 18 1 0.003339567 0.000775841 -0.000118157 + 19 1 0.006977577 0.004338133 0.002437082 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.057417392 RMS 0.017446102 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.053616489 RMS 0.010163109 + Search for a local minimum. + Step number 1 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00494 0.01092 0.01553 0.01693 0.01949 + Eigenvalues --- 0.02209 0.02226 0.02293 0.02331 0.02415 + Eigenvalues --- 0.02428 0.02485 0.02520 0.02533 0.07532 + Eigenvalues --- 0.07601 0.15995 0.15997 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.22000 0.23445 0.23511 0.24935 0.24999 + Eigenvalues --- 0.25000 0.25000 0.30312 0.34684 0.34739 + Eigenvalues --- 0.35109 0.35642 0.35955 0.36127 0.36178 + Eigenvalues --- 0.38859 0.43727 0.44405 0.46146 0.46963 + Eigenvalues --- 0.47262 0.48789 0.55145 0.57203 0.58004 + Eigenvalues --- 1.01287 + RFO step: Lambda=-1.79023913D-02 EMin= 4.93846404D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.05171141 RMS(Int)= 0.00163767 + Iteration 2 RMS(Cart)= 0.00209326 RMS(Int)= 0.00014067 + Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00014065 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014065 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60434 -0.00097 0.00000 -0.00117 -0.00116 2.60318 + R2 2.62896 0.01530 0.00000 0.02961 0.02967 2.65863 + R3 2.03803 0.00858 0.00000 0.02260 0.02260 2.06063 + R4 2.53414 0.05362 0.00000 0.09322 0.09318 2.62732 + R5 2.04152 0.00586 0.00000 0.01554 0.01554 2.05706 + R6 2.73135 0.00123 0.00000 0.00303 0.00303 2.73438 + R7 2.51373 0.03031 0.00000 0.05085 0.05079 2.56452 + R8 2.06190 0.00655 0.00000 0.01794 0.01794 2.07985 + R9 2.06101 0.00642 0.00000 0.01758 0.01758 2.07859 + R10 2.05499 0.00447 0.00000 0.01213 0.01213 2.06711 + R11 2.62494 -0.01271 0.00000 -0.02641 -0.02643 2.59851 + R12 2.04644 0.00399 0.00000 0.01067 0.01067 2.05711 + R13 2.87346 -0.01334 0.00000 -0.04156 -0.04156 2.83190 + R14 2.62821 0.04318 0.00000 0.08579 0.08584 2.71405 + R15 2.53225 0.00948 0.00000 0.01607 0.01607 2.54832 + R16 2.28128 0.03833 0.00000 0.03718 0.03718 2.31846 + R17 1.89761 0.00526 0.00000 0.01079 0.01079 1.90840 + R18 1.90668 0.00240 0.00000 0.00500 0.00500 1.91167 + R19 2.03883 0.00856 0.00000 0.02258 0.02258 2.06141 + A1 2.08915 0.00505 0.00000 0.01932 0.01945 2.10860 + A2 2.08660 -0.00413 0.00000 -0.01865 -0.01871 2.06789 + A3 2.10742 -0.00093 0.00000 -0.00067 -0.00073 2.10669 + A4 2.11202 -0.00496 0.00000 -0.01437 -0.01437 2.09766 + A5 2.12459 0.00426 0.00000 0.01723 0.01722 2.14181 + A6 2.04654 0.00070 0.00000 -0.00281 -0.00283 2.04371 + A7 2.07940 -0.00114 0.00000 -0.00799 -0.00797 2.07144 + A8 2.09767 -0.00256 0.00000 -0.00206 -0.00213 2.09554 + A9 2.10610 0.00370 0.00000 0.01007 0.01010 2.11620 + A10 1.92230 0.00068 0.00000 0.00448 0.00448 1.92677 + A11 1.92273 -0.00008 0.00000 -0.00020 -0.00022 1.92251 + A12 1.92812 -0.00260 0.00000 -0.01557 -0.01558 1.91255 + A13 1.88956 0.00016 0.00000 0.00275 0.00274 1.89230 + A14 1.90027 0.00086 0.00000 0.00429 0.00430 1.90457 + A15 1.90017 0.00106 0.00000 0.00467 0.00464 1.90482 + A16 2.12874 -0.00058 0.00000 -0.00012 -0.00018 2.12857 + A17 2.08401 -0.00399 0.00000 -0.02393 -0.02393 2.06008 + A18 2.07028 0.00458 0.00000 0.02423 0.02423 2.09451 + A19 2.00935 0.00297 0.00000 0.01469 0.01438 2.02373 + A20 2.06847 0.00482 0.00000 0.01330 0.01308 2.08156 + A21 2.20327 -0.00770 0.00000 -0.02530 -0.02563 2.17763 + A22 2.03196 -0.00800 0.00000 -0.02984 -0.02984 2.00212 + A23 2.07406 0.01896 0.00000 0.07078 0.07078 2.14484 + A24 2.17712 -0.01096 0.00000 -0.04091 -0.04092 2.13621 + A25 2.16935 -0.00482 0.00000 -0.02699 -0.02699 2.14237 + A26 2.04900 0.00476 0.00000 0.02685 0.02685 2.07585 + A27 2.05847 0.00007 0.00000 0.00050 0.00050 2.05896 + A28 2.07011 -0.00178 0.00000 -0.01589 -0.01574 2.05437 + A29 2.09038 0.00126 0.00000 0.01006 0.00998 2.10036 + A30 2.12243 0.00052 0.00000 0.00593 0.00585 2.12829 + D1 0.01247 -0.00024 0.00000 -0.00539 -0.00537 0.00709 + D2 -3.13724 0.00007 0.00000 0.00234 0.00235 -3.13489 + D3 -3.12620 -0.00040 0.00000 -0.00873 -0.00860 -3.13480 + D4 0.00728 -0.00010 0.00000 -0.00100 -0.00088 0.00640 + D5 -0.00173 -0.00021 0.00000 -0.00414 -0.00396 -0.00569 + D6 -3.11913 -0.00045 0.00000 -0.00906 -0.00884 -3.12796 + D7 3.13690 -0.00005 0.00000 -0.00079 -0.00069 3.13621 + D8 0.01951 -0.00029 0.00000 -0.00571 -0.00557 0.01394 + D9 3.13138 0.00050 0.00000 0.01361 0.01357 -3.13823 + D10 -0.00647 0.00030 0.00000 0.00771 0.00768 0.00122 + D11 -0.00246 0.00020 0.00000 0.00612 0.00618 0.00373 + D12 -3.14030 -0.00001 0.00000 0.00022 0.00029 -3.14001 + D13 1.08679 0.00009 0.00000 -0.00226 -0.00227 1.08453 + D14 -0.99640 -0.00048 0.00000 -0.00834 -0.00835 -1.00475 + D15 -3.09648 -0.00007 0.00000 -0.00402 -0.00405 -3.10053 + D16 -2.05857 0.00029 0.00000 0.00364 0.00367 -2.05490 + D17 2.14142 -0.00028 0.00000 -0.00244 -0.00242 2.13901 + D18 0.04135 0.00012 0.00000 0.00188 0.00188 0.04323 + D19 -0.01046 -0.00014 0.00000 -0.00074 -0.00062 -0.01108 + D20 3.11188 0.00035 0.00000 0.01063 0.01069 3.12257 + D21 3.13494 -0.00034 0.00000 -0.00669 -0.00662 3.12832 + D22 -0.02590 0.00015 0.00000 0.00468 0.00469 -0.02122 + D23 3.09724 0.00091 0.00000 0.03240 0.03309 3.13033 + D24 0.02079 -0.00019 0.00000 -0.00841 -0.00854 0.01226 + D25 -0.02525 0.00051 0.00000 0.02163 0.02208 -0.00317 + D26 -3.10170 -0.00059 0.00000 -0.01918 -0.01955 -3.12124 + D27 2.81682 0.00045 0.00000 0.03429 0.03440 2.85122 + D28 -0.33421 0.00045 0.00000 0.03681 0.03701 -0.29720 + D29 -0.39575 0.00223 0.00000 0.08060 0.08040 -0.31535 + D30 2.73641 0.00223 0.00000 0.08312 0.08301 2.81941 + D31 -0.01417 0.00021 0.00000 0.01033 0.01041 -0.00376 + D32 3.10276 0.00046 0.00000 0.01540 0.01542 3.11818 + D33 -3.08262 -0.00154 0.00000 -0.03737 -0.03698 -3.11960 + D34 0.03431 -0.00128 0.00000 -0.03230 -0.03197 0.00234 + D35 -0.11542 0.00029 0.00000 0.00630 0.00625 -0.10916 + D36 -3.13323 0.00013 0.00000 0.00257 0.00253 -3.13070 + D37 3.03623 0.00010 0.00000 0.00294 0.00298 3.03922 + D38 0.01842 -0.00006 0.00000 -0.00078 -0.00074 0.01768 + Item Value Threshold Converged? + Maximum Force 0.053616 0.000450 NO + RMS Force 0.010163 0.000300 NO + Maximum Displacement 0.182826 0.001800 NO + RMS Displacement 0.051946 0.001200 NO + Predicted change in Energy=-9.495269D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.517520 1.771952 0.450192 + 2 6 0 -1.631144 1.041930 0.097287 + 3 7 0 -1.515814 -0.312849 -0.192974 + 4 6 0 -2.705947 -1.047387 -0.564128 + 5 6 0 -0.304542 -0.921363 -0.128087 + 6 6 0 0.838115 -0.234179 0.207987 + 7 6 0 2.099631 -1.041799 0.253407 + 8 7 0 3.235355 -0.315014 0.233434 + 9 8 0 2.104412 -2.267277 0.311795 + 10 6 0 0.750612 1.166146 0.514807 + 11 1 0 -0.640885 2.831101 0.678328 + 12 1 0 -2.625409 1.480184 0.031623 + 13 1 0 -3.134304 -0.639866 -1.492446 + 14 1 0 -3.462231 -0.970180 0.230825 + 15 1 0 -2.453645 -2.100578 -0.718019 + 16 1 0 -0.255133 -1.987090 -0.344379 + 17 1 0 3.241153 0.685857 0.098967 + 18 1 0 4.124905 -0.796381 0.252121 + 19 1 0 1.625290 1.748593 0.807463 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.377546 0.000000 + 3 N 2.399302 1.390317 0.000000 + 4 C 3.710356 2.440885 1.446969 0.000000 + 5 C 2.762917 2.380165 1.357085 2.443924 0.000000 + 6 C 2.433304 2.781716 2.389129 3.717236 1.375075 + 7 C 3.847779 4.276094 3.715113 4.874626 2.437230 + 8 N 4.299591 5.053973 4.770265 6.039168 3.609602 + 9 O 4.817578 4.995122 4.144951 5.039339 2.794287 + 10 C 1.406888 2.421262 2.797332 4.244012 2.425769 + 11 H 1.090441 2.125877 3.377735 4.566273 3.852845 + 12 H 2.168761 1.088550 2.120522 2.598081 3.343555 + 13 H 4.054414 2.759562 2.101209 1.100608 3.154089 + 14 H 4.029732 2.723840 2.097673 1.099944 3.178396 + 15 H 4.484393 3.349117 2.085946 1.093869 2.521351 + 16 H 3.851050 3.356104 2.101266 2.633975 1.088576 + 17 H 3.928177 4.885290 4.869432 6.229914 3.899571 + 18 H 5.309207 6.044457 5.678875 6.884026 4.447491 + 19 H 2.172515 3.407063 3.888052 5.334640 3.424641 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.498579 0.000000 + 8 N 2.398738 1.348512 0.000000 + 9 O 2.397452 1.226878 2.257544 0.000000 + 10 C 1.436212 2.600617 2.906365 3.696267 0.000000 + 11 H 3.435783 4.763438 5.012106 5.802109 2.176023 + 12 H 3.868610 5.360559 6.132864 6.040958 3.424851 + 13 H 4.340065 5.532055 6.607325 5.774765 4.731101 + 14 H 4.362934 5.562369 6.729555 5.716339 4.732080 + 15 H 3.895717 4.774620 6.038064 4.675916 4.739051 + 16 H 2.138456 2.606882 3.913210 2.465060 3.419447 + 17 H 2.575450 2.076468 1.009880 3.171510 2.570291 + 18 H 3.334818 2.040090 1.011614 2.499898 3.912336 + 19 H 2.215942 2.884141 2.679607 4.074612 1.090850 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.486270 0.000000 + 13 H 4.793434 2.660146 0.000000 + 14 H 4.754996 2.596968 1.785023 0.000000 + 15 H 5.436666 3.662420 1.787936 1.787554 0.000000 + 16 H 4.940617 4.216820 3.379748 3.413274 2.232922 + 17 H 4.473024 5.920476 6.703476 6.906171 6.392370 + 18 H 6.004418 7.127279 7.467539 7.589157 6.776387 + 19 H 2.514766 4.329250 5.800694 5.797164 5.812135 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.423258 0.000000 + 18 H 4.578027 1.732485 0.000000 + 19 H 4.337978 2.059706 3.610177 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.079229 1.888170 -0.109800 + 2 6 0 2.060839 0.924503 -0.036184 + 3 7 0 1.716047 -0.420256 0.039472 + 4 6 0 2.773309 -1.404869 0.119817 + 5 6 0 0.409811 -0.788258 0.039606 + 6 6 0 -0.606686 0.135823 -0.020705 + 7 6 0 -1.998460 -0.419745 -0.027604 + 8 7 0 -2.964038 0.474805 0.265526 + 9 8 0 -2.246115 -1.593212 -0.286194 + 10 6 0 -0.281936 1.532518 -0.101258 + 11 1 0 1.381055 2.934000 -0.174624 + 12 1 0 3.122482 1.165025 -0.034282 + 13 1 0 3.365249 -1.258175 1.036018 + 14 1 0 3.444698 -1.311515 -0.746438 + 15 1 0 2.339214 -2.408859 0.130539 + 16 1 0 0.177662 -1.850956 0.081766 + 17 1 0 -2.762345 1.418625 0.562817 + 18 1 0 -3.927028 0.165780 0.288234 + 19 1 0 -1.052759 2.301076 -0.172699 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5872277 0.9575890 0.7085598 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.2592729550 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.2423591313 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.079229 1.888170 -0.109800 + 2 C 2 1.8500 1.000 2.060839 0.924503 -0.036184 + 3 N 3 1.8900 1.000 1.716047 -0.420256 0.039472 + 4 C 4 1.8500 1.000 2.773309 -1.404869 0.119817 + 5 C 5 1.8500 1.000 0.409811 -0.788258 0.039606 + 6 C 6 1.8500 1.000 -0.606686 0.135823 -0.020705 + 7 C 7 1.8500 1.000 -1.998460 -0.419745 -0.027604 + 8 N 8 1.8900 1.000 -2.964038 0.474805 0.265526 + 9 O 9 2.2940 1.000 -2.246115 -1.593212 -0.286194 + 10 C 10 1.8500 1.000 -0.281936 1.532518 -0.101258 + 11 H 11 1.2000 1.000 1.381055 2.934000 -0.174624 + 12 H 12 1.2000 1.000 3.122482 1.165025 -0.034282 + 13 H 13 1.2000 1.000 3.365249 -1.258175 1.036018 + 14 H 14 1.2000 1.000 3.444698 -1.311515 -0.746438 + 15 H 15 1.2000 1.000 2.339214 -2.408859 0.130539 + 16 H 16 1.2000 1.000 0.177662 -1.850956 0.081766 + 17 H 17 1.2000 1.000 -2.762345 1.418625 0.562817 + 18 H 18 1.2000 1.000 -3.927028 0.165780 0.288234 + 19 H 19 1.2000 1.000 -1.052759 2.301076 -0.172699 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.2427092531 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6823 LenP2D= 15918. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.38D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999992 0.001505 -0.001410 0.003492 Ang= 0.46 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7641648. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1151. + Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 993 72. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 211. + Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 695 384. + Error on total polarization charges = 0.03505 + SCF Done: E(UPBE1PBE) = -456.075882902 A.U. after 18 cycles + NFock= 18 Conv=0.39D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7688 S= 0.5093 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.22 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7688, after 0.7502 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6823 LenP2D= 15918. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002394172 -0.007262567 -0.001986953 + 2 6 0.001012738 0.011687013 0.002730263 + 3 7 -0.002517670 -0.010429333 -0.002661394 + 4 6 0.000654675 0.001937095 0.000206855 + 5 6 0.005420305 0.006055219 0.003386289 + 6 6 0.000566298 -0.013817131 -0.000252659 + 7 6 -0.009301505 0.013844130 -0.000836093 + 8 7 0.005644544 -0.000612387 0.001011461 + 9 8 0.000325520 -0.007372594 -0.000851002 + 10 6 0.000340726 0.009180531 0.000356192 + 11 1 -0.000132641 0.000378083 0.000081630 + 12 1 -0.000382014 -0.002486385 -0.000469217 + 13 1 0.000008683 -0.000047293 0.000014152 + 14 1 -0.000035038 -0.000154770 0.000015451 + 15 1 0.000138678 -0.000347757 -0.000085907 + 16 1 -0.002372877 -0.000389498 -0.000657500 + 17 1 -0.000301034 -0.000373021 0.000039930 + 18 1 -0.000446512 0.000823848 -0.000196300 + 19 1 -0.001017048 -0.000613184 0.000154804 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013844130 RMS 0.004333168 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007319471 RMS 0.001826634 + Search for a local minimum. + Step number 2 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -9.82D-03 DEPred=-9.50D-03 R= 1.03D+00 + TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D-01 7.3941D-01 + Trust test= 1.03D+00 RLast= 2.46D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00494 0.01092 0.01484 0.01698 0.01948 + Eigenvalues --- 0.02208 0.02225 0.02292 0.02330 0.02411 + Eigenvalues --- 0.02425 0.02485 0.02520 0.02531 0.07582 + Eigenvalues --- 0.07634 0.15496 0.15997 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16087 + Eigenvalues --- 0.21526 0.23424 0.23500 0.24587 0.24995 + Eigenvalues --- 0.25000 0.26177 0.29390 0.34705 0.34794 + Eigenvalues --- 0.35110 0.35638 0.35985 0.36142 0.36444 + Eigenvalues --- 0.38867 0.43843 0.44855 0.45793 0.46196 + Eigenvalues --- 0.47018 0.48804 0.54304 0.57282 0.59535 + Eigenvalues --- 0.99236 + RFO step: Lambda=-1.77853427D-03 EMin= 4.94350154D-03 + Quartic linear search produced a step of 0.15382. + Iteration 1 RMS(Cart)= 0.08305840 RMS(Int)= 0.00501480 + Iteration 2 RMS(Cart)= 0.00745785 RMS(Int)= 0.00009341 + Iteration 3 RMS(Cart)= 0.00004677 RMS(Int)= 0.00008813 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008813 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60318 -0.00198 -0.00018 -0.00437 -0.00458 2.59861 + R2 2.65863 -0.00326 0.00456 -0.01135 -0.00677 2.65186 + R3 2.06063 0.00040 0.00348 -0.00122 0.00226 2.06289 + R4 2.62732 0.00570 0.01433 0.00132 0.01561 2.64293 + R5 2.05706 -0.00062 0.00239 -0.00368 -0.00129 2.05577 + R6 2.73438 -0.00137 0.00047 -0.00436 -0.00390 2.73048 + R7 2.56452 -0.00064 0.00781 -0.00675 0.00105 2.56557 + R8 2.07985 -0.00004 0.00276 -0.00210 0.00066 2.08051 + R9 2.07859 0.00003 0.00270 -0.00183 0.00087 2.07947 + R10 2.06711 0.00038 0.00187 -0.00008 0.00179 2.06890 + R11 2.59851 -0.00325 -0.00407 -0.00499 -0.00903 2.58949 + R12 2.05711 0.00040 0.00164 0.00013 0.00177 2.05888 + R13 2.83190 -0.00687 -0.00639 -0.02136 -0.02775 2.80416 + R14 2.71405 0.00493 0.01320 0.00222 0.01547 2.72951 + R15 2.54832 0.00404 0.00247 0.00630 0.00877 2.55709 + R16 2.31846 0.00732 0.00572 0.00412 0.00984 2.32830 + R17 1.90840 -0.00037 0.00166 -0.00209 -0.00043 1.90797 + R18 1.91167 -0.00079 0.00077 -0.00251 -0.00174 1.90993 + R19 2.06141 -0.00110 0.00347 -0.00596 -0.00249 2.05892 + A1 2.10860 0.00268 0.00299 0.01136 0.01437 2.12298 + A2 2.06789 -0.00143 -0.00288 -0.00541 -0.00830 2.05959 + A3 2.10669 -0.00124 -0.00011 -0.00595 -0.00607 2.10062 + A4 2.09766 -0.00094 -0.00221 -0.00287 -0.00510 2.09256 + A5 2.14181 0.00302 0.00265 0.01850 0.02116 2.16297 + A6 2.04371 -0.00208 -0.00043 -0.01563 -0.01606 2.02765 + A7 2.07144 0.00019 -0.00123 0.00145 0.00021 2.07165 + A8 2.09554 -0.00203 -0.00033 -0.00852 -0.00885 2.08669 + A9 2.11620 0.00184 0.00155 0.00706 0.00859 2.12480 + A10 1.92677 0.00006 0.00069 0.00008 0.00076 1.92754 + A11 1.92251 0.00017 -0.00003 0.00144 0.00140 1.92391 + A12 1.91255 -0.00014 -0.00240 0.00029 -0.00210 1.91044 + A13 1.89230 -0.00001 0.00042 0.00032 0.00074 1.89304 + A14 1.90457 -0.00002 0.00066 -0.00096 -0.00030 1.90427 + A15 1.90482 -0.00006 0.00071 -0.00121 -0.00050 1.90432 + A16 2.12857 0.00204 -0.00003 0.01045 0.01047 2.13904 + A17 2.06008 -0.00354 -0.00368 -0.02054 -0.02428 2.03580 + A18 2.09451 0.00150 0.00373 0.01016 0.01383 2.10834 + A19 2.02373 0.00164 0.00221 0.00666 0.00849 2.03222 + A20 2.08156 -0.00016 0.00201 -0.00266 -0.00085 2.08071 + A21 2.17763 -0.00147 -0.00394 -0.00321 -0.00753 2.17010 + A22 2.00212 0.00345 -0.00459 0.01900 0.01437 2.01648 + A23 2.14484 -0.00138 0.01089 -0.01391 -0.00307 2.14177 + A24 2.13621 -0.00207 -0.00629 -0.00499 -0.01132 2.12488 + A25 2.14237 -0.00072 -0.00415 -0.00245 -0.00661 2.13576 + A26 2.07585 0.00086 0.00413 0.00314 0.00726 2.08311 + A27 2.05896 -0.00015 0.00008 -0.00126 -0.00119 2.05777 + A28 2.05437 -0.00159 -0.00242 -0.00770 -0.01002 2.04435 + A29 2.10036 0.00069 0.00153 0.00288 0.00436 2.10473 + A30 2.12829 0.00090 0.00090 0.00477 0.00562 2.13390 + D1 0.00709 -0.00011 -0.00083 -0.00514 -0.00598 0.00111 + D2 -3.13489 -0.00007 0.00036 -0.00257 -0.00222 -3.13711 + D3 -3.13480 -0.00003 -0.00132 -0.00172 -0.00300 -3.13781 + D4 0.00640 0.00002 -0.00014 0.00085 0.00076 0.00716 + D5 -0.00569 0.00005 -0.00061 0.00092 0.00039 -0.00531 + D6 -3.12796 0.00009 -0.00136 0.00346 0.00220 -3.12577 + D7 3.13621 -0.00004 -0.00011 -0.00258 -0.00266 3.13355 + D8 0.01394 -0.00000 -0.00086 -0.00004 -0.00085 0.01309 + D9 -3.13823 0.00023 0.00209 0.01163 0.01363 -3.12460 + D10 0.00122 0.00010 0.00118 0.00423 0.00537 0.00659 + D11 0.00373 0.00019 0.00095 0.00920 0.01015 0.01387 + D12 -3.14001 0.00006 0.00004 0.00180 0.00188 -3.13812 + D13 1.08453 -0.00005 -0.00035 -0.00721 -0.00758 1.07695 + D14 -1.00475 -0.00018 -0.00128 -0.00857 -0.00988 -1.01463 + D15 -3.10053 -0.00012 -0.00062 -0.00816 -0.00881 -3.10934 + D16 -2.05490 0.00009 0.00056 0.00030 0.00089 -2.05401 + D17 2.13901 -0.00004 -0.00037 -0.00106 -0.00141 2.13760 + D18 0.04323 0.00002 0.00029 -0.00065 -0.00034 0.04289 + D19 -0.01108 -0.00004 -0.00010 0.00105 0.00100 -0.01008 + D20 3.12257 0.00025 0.00164 0.01169 0.01327 3.13585 + D21 3.12832 -0.00017 -0.00102 -0.00656 -0.00753 3.12078 + D22 -0.02122 0.00011 0.00072 0.00408 0.00474 -0.01648 + D23 3.13033 0.00056 0.00509 0.02989 0.03530 -3.11756 + D24 0.01226 -0.00002 -0.00131 -0.00523 -0.00658 0.00568 + D25 -0.00317 0.00029 0.00340 0.01918 0.02270 0.01952 + D26 -3.12124 -0.00028 -0.00301 -0.01594 -0.01918 -3.14042 + D27 2.85122 0.00059 0.00529 0.15308 0.15835 3.00957 + D28 -0.29720 0.00082 0.00569 0.16949 0.17522 -0.12198 + D29 -0.31535 0.00122 0.01237 0.19040 0.20273 -0.11262 + D30 2.81941 0.00146 0.01277 0.20681 0.21960 3.03901 + D31 -0.00376 0.00002 0.00160 0.00422 0.00580 0.00204 + D32 3.11818 -0.00003 0.00237 0.00161 0.00394 3.12212 + D33 -3.11960 -0.00066 -0.00569 -0.03436 -0.03985 3.12373 + D34 0.00234 -0.00070 -0.00492 -0.03698 -0.04171 -0.03937 + D35 -0.10916 0.00013 0.00096 0.00833 0.00927 -0.09990 + D36 -3.13070 0.00026 0.00039 0.01415 0.01451 -3.11619 + D37 3.03922 -0.00011 0.00046 -0.00795 -0.00746 3.03176 + D38 0.01768 0.00002 -0.00011 -0.00214 -0.00222 0.01546 + Item Value Threshold Converged? + Maximum Force 0.007319 0.000450 NO + RMS Force 0.001827 0.000300 NO + Maximum Displacement 0.497481 0.001800 NO + RMS Displacement 0.085372 0.001200 NO + Predicted change in Energy=-9.704307D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.501567 1.770946 0.404013 + 2 6 0 -1.627005 1.046312 0.088953 + 3 7 0 -1.522379 -0.322263 -0.179523 + 4 6 0 -2.718257 -1.054216 -0.528630 + 5 6 0 -0.307757 -0.925748 -0.118784 + 6 6 0 0.840362 -0.243130 0.187107 + 7 6 0 2.097874 -1.030914 0.184776 + 8 7 0 3.235876 -0.313547 0.330925 + 9 8 0 2.116349 -2.255303 0.048539 + 10 6 0 0.766306 1.172503 0.464197 + 11 1 0 -0.619220 2.836215 0.611449 + 12 1 0 -2.626120 1.472327 0.027855 + 13 1 0 -3.155596 -0.655809 -1.457131 + 14 1 0 -3.465807 -0.966954 0.274146 + 15 1 0 -2.469987 -2.110566 -0.673911 + 16 1 0 -0.281830 -1.994054 -0.331120 + 17 1 0 3.239819 0.695917 0.350141 + 18 1 0 4.127198 -0.789779 0.315253 + 19 1 0 1.644641 1.759862 0.729944 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.375124 0.000000 + 3 N 2.400852 1.398579 0.000000 + 4 C 3.710132 2.446315 1.444907 0.000000 + 5 C 2.753731 2.381719 1.357641 2.448467 0.000000 + 6 C 2.429881 2.785712 2.392325 3.719396 1.370297 + 7 C 3.828260 4.266002 3.706903 4.868738 2.426988 + 8 N 4.280062 5.055233 4.785564 6.061282 3.624137 + 9 O 4.815654 4.991492 4.126621 5.014893 2.769839 + 10 C 1.403303 2.425834 2.808341 4.252784 2.428196 + 11 H 1.091637 2.119525 3.378952 4.565215 3.844816 + 12 H 2.178163 1.087867 2.117027 2.588741 3.338723 + 13 H 4.049305 2.761192 2.100223 1.100958 3.158200 + 14 H 4.037286 2.732898 2.097226 1.100406 3.182667 + 15 H 4.483607 3.355363 2.083365 1.094815 2.527291 + 16 H 3.842386 3.351087 2.087302 2.618871 1.089512 + 17 H 3.893142 4.886406 4.898546 6.271672 3.928737 + 18 H 5.290619 6.044278 5.690439 6.902342 4.458218 + 19 H 2.170844 3.409353 3.897742 5.342090 3.427054 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.483895 0.000000 + 8 N 2.400861 1.353154 0.000000 + 9 O 2.386668 1.232083 2.259092 0.000000 + 10 C 1.444397 2.589633 2.885287 3.707458 0.000000 + 11 H 3.434067 4.745455 4.986127 5.807217 2.170093 + 12 H 3.871001 5.348548 6.135487 6.032137 3.433489 + 13 H 4.340680 5.516839 6.645691 5.711290 4.734506 + 14 H 4.367446 5.564766 6.733701 5.733342 4.745965 + 15 H 3.897060 4.771619 6.065959 4.645145 4.748414 + 16 H 2.143270 2.618545 3.954322 2.442060 3.429024 + 17 H 2.581817 2.076856 1.009654 3.172198 2.521588 + 18 H 3.334448 2.047762 1.010691 2.502481 3.894654 + 19 H 2.225650 2.879421 2.643912 4.099802 1.089534 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.495681 0.000000 + 13 H 4.786069 2.648488 0.000000 + 14 H 4.762450 2.591491 1.786159 0.000000 + 15 H 5.435820 3.654309 1.788802 1.788384 0.000000 + 16 H 4.932927 4.200042 3.364125 3.399852 2.217908 + 17 H 4.420559 5.925869 6.781941 6.909148 6.444138 + 18 H 5.980305 7.127905 7.496558 7.595184 6.800425 + 19 H 2.509511 4.337627 5.801814 5.810332 5.820755 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.483533 0.000000 + 18 H 4.616016 1.730881 0.000000 + 19 H 4.350751 1.954692 3.582698 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.059598 1.891414 -0.041210 + 2 6 0 2.053829 0.941925 -0.010526 + 3 7 0 1.720328 -0.416136 0.011145 + 4 6 0 2.785204 -1.391288 0.064750 + 5 6 0 0.413964 -0.785330 -0.006130 + 6 6 0 -0.609464 0.125492 -0.032783 + 7 6 0 -1.986449 -0.427335 -0.017268 + 8 7 0 -2.978885 0.482662 0.116908 + 9 8 0 -2.220835 -1.633459 -0.108688 + 10 6 0 -0.297860 1.535768 -0.050278 + 11 1 0 1.354752 2.942203 -0.061156 + 12 1 0 3.116275 1.175418 0.001512 + 13 1 0 3.372307 -1.269102 0.988053 + 14 1 0 3.459311 -1.266334 -0.795983 + 15 1 0 2.358275 -2.399180 0.042288 + 16 1 0 0.208410 -1.855202 0.006433 + 17 1 0 -2.795886 1.461185 0.285444 + 18 1 0 -3.938259 0.167208 0.156768 + 19 1 0 -1.071534 2.301908 -0.089544 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5913239 0.9630748 0.7065264 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4449097236 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.4279854293 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.059598 1.891414 -0.041210 + 2 C 2 1.8500 1.000 2.053829 0.941925 -0.010526 + 3 N 3 1.8900 1.000 1.720328 -0.416136 0.011145 + 4 C 4 1.8500 1.000 2.785204 -1.391288 0.064750 + 5 C 5 1.8500 1.000 0.413964 -0.785330 -0.006130 + 6 C 6 1.8500 1.000 -0.609464 0.125492 -0.032783 + 7 C 7 1.8500 1.000 -1.986449 -0.427335 -0.017268 + 8 N 8 1.8900 1.000 -2.978885 0.482662 0.116908 + 9 O 9 2.2940 1.000 -2.220835 -1.633459 -0.108688 + 10 C 10 1.8500 1.000 -0.297860 1.535768 -0.050278 + 11 H 11 1.2000 1.000 1.354752 2.942203 -0.061156 + 12 H 12 1.2000 1.000 3.116275 1.175418 0.001512 + 13 H 13 1.2000 1.000 3.372307 -1.269102 0.988053 + 14 H 14 1.2000 1.000 3.459311 -1.266334 -0.795983 + 15 H 15 1.2000 1.000 2.358275 -2.399180 0.042288 + 16 H 16 1.2000 1.000 0.208410 -1.855202 0.006433 + 17 H 17 1.2000 1.000 -2.795886 1.461185 0.285444 + 18 H 18 1.2000 1.000 -3.938259 0.167208 0.156768 + 19 H 19 1.2000 1.000 -1.071534 2.301908 -0.089544 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.4283638128 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6821 LenP2D= 15915. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.22D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 0.999995 0.000457 0.000163 -0.003111 Ang= 0.36 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7689 S= 0.5094 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7603392. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1110. + Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 889 228. + Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1110. + Iteration 1 A^-1*A deviation from orthogonality is 6.95D-15 for 830 736. + Error on total polarization charges = 0.03488 + SCF Done: E(UPBE1PBE) = -456.076850695 A.U. after 20 cycles + NFock= 20 Conv=0.38D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7687, after 0.7502 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6821 LenP2D= 15915. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.003639872 -0.000644421 0.000432237 + 2 6 -0.001616641 0.001323585 -0.000342894 + 3 7 0.003454309 -0.002741584 0.000470589 + 4 6 0.000352566 0.000172476 0.000210625 + 5 6 -0.005419432 0.001977518 -0.000414912 + 6 6 0.003500794 -0.002489837 0.000011865 + 7 6 -0.001596254 0.003739666 -0.001653661 + 8 7 0.000727567 0.000217551 0.000822869 + 9 8 0.000653832 -0.003110354 0.000643491 + 10 6 -0.003296321 0.002450936 -0.000079082 + 11 1 0.000039432 -0.000102354 -0.000082647 + 12 1 0.000132145 -0.000509191 0.000010681 + 13 1 0.000240146 -0.000022835 0.000327004 + 14 1 0.000213944 -0.000069627 -0.000225739 + 15 1 -0.000180007 0.000115860 -0.000057936 + 16 1 0.000142598 0.000214098 -0.000127237 + 17 1 0.000904116 -0.000704319 0.000280598 + 18 1 -0.000539225 -0.000079879 -0.000344464 + 19 1 -0.001353441 0.000262709 0.000118613 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005419432 RMS 0.001580825 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003974539 RMS 0.000956033 + Search for a local minimum. + Step number 3 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -9.68D-04 DEPred=-9.70D-04 R= 9.97D-01 + TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 8.4853D-01 1.1861D+00 + Trust test= 9.97D-01 RLast= 3.95D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00480 0.01091 0.01515 0.01748 0.01941 + Eigenvalues --- 0.02199 0.02232 0.02291 0.02331 0.02409 + Eigenvalues --- 0.02421 0.02485 0.02530 0.02534 0.07572 + Eigenvalues --- 0.07645 0.14528 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.16547 + Eigenvalues --- 0.20363 0.23132 0.23901 0.24060 0.24998 + Eigenvalues --- 0.25890 0.26197 0.30116 0.34706 0.34809 + Eigenvalues --- 0.35115 0.35642 0.35984 0.36099 0.36467 + Eigenvalues --- 0.38754 0.42752 0.44683 0.45412 0.46198 + Eigenvalues --- 0.47040 0.49422 0.53910 0.57339 0.62241 + Eigenvalues --- 0.97429 + RFO step: Lambda=-3.65179829D-04 EMin= 4.79892752D-03 + Quartic linear search produced a step of 0.07949. + Iteration 1 RMS(Cart)= 0.03355152 RMS(Int)= 0.00071066 + Iteration 2 RMS(Cart)= 0.00113231 RMS(Int)= 0.00008353 + Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00008353 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59861 0.00061 -0.00036 0.00095 0.00058 2.59919 + R2 2.65186 -0.00279 -0.00054 -0.00583 -0.00637 2.64549 + R3 2.06289 -0.00012 0.00018 0.00041 0.00059 2.06349 + R4 2.64293 0.00059 0.00124 0.00454 0.00578 2.64871 + R5 2.05577 -0.00032 -0.00010 -0.00063 -0.00073 2.05504 + R6 2.73048 -0.00068 -0.00031 -0.00205 -0.00236 2.72812 + R7 2.56557 -0.00397 0.00008 -0.00579 -0.00571 2.55986 + R8 2.08051 -0.00038 0.00005 -0.00065 -0.00059 2.07992 + R9 2.07947 -0.00031 0.00007 -0.00042 -0.00035 2.07912 + R10 2.06890 -0.00014 0.00014 0.00002 0.00016 2.06906 + R11 2.58949 0.00142 -0.00072 0.00177 0.00106 2.59054 + R12 2.05888 -0.00018 0.00014 -0.00013 0.00001 2.05890 + R13 2.80416 0.00009 -0.00221 -0.00284 -0.00505 2.79911 + R14 2.72951 0.00229 0.00123 0.00862 0.00985 2.73937 + R15 2.55709 0.00070 0.00070 0.00236 0.00306 2.56015 + R16 2.32830 0.00303 0.00078 0.00483 0.00561 2.33391 + R17 1.90797 -0.00069 -0.00003 -0.00131 -0.00135 1.90662 + R18 1.90993 -0.00043 -0.00014 -0.00099 -0.00113 1.90880 + R19 2.05892 -0.00092 -0.00020 -0.00228 -0.00248 2.05644 + A1 2.12298 0.00016 0.00114 0.00264 0.00377 2.12675 + A2 2.05959 -0.00006 -0.00066 -0.00154 -0.00220 2.05738 + A3 2.10062 -0.00010 -0.00048 -0.00110 -0.00159 2.09903 + A4 2.09256 -0.00069 -0.00041 -0.00440 -0.00481 2.08775 + A5 2.16297 0.00076 0.00168 0.00662 0.00830 2.17127 + A6 2.02765 -0.00008 -0.00128 -0.00221 -0.00349 2.02416 + A7 2.07165 -0.00036 0.00002 -0.00142 -0.00141 2.07024 + A8 2.08669 0.00070 -0.00070 0.00159 0.00088 2.08757 + A9 2.12480 -0.00034 0.00068 -0.00022 0.00046 2.12526 + A10 1.92754 -0.00027 0.00006 -0.00176 -0.00170 1.92584 + A11 1.92391 0.00003 0.00011 0.00029 0.00040 1.92432 + A12 1.91044 0.00028 -0.00017 0.00143 0.00126 1.91171 + A13 1.89304 0.00006 0.00006 0.00017 0.00023 1.89328 + A14 1.90427 -0.00002 -0.00002 -0.00004 -0.00006 1.90421 + A15 1.90432 -0.00009 -0.00004 -0.00010 -0.00014 1.90418 + A16 2.13904 0.00100 0.00083 0.00506 0.00590 2.14493 + A17 2.03580 -0.00038 -0.00193 -0.00379 -0.00573 2.03007 + A18 2.10834 -0.00063 0.00110 -0.00126 -0.00017 2.10817 + A19 2.03222 -0.00057 0.00067 -0.00144 -0.00079 2.03143 + A20 2.08071 -0.00197 -0.00007 -0.00792 -0.00801 2.07270 + A21 2.17010 0.00255 -0.00060 0.00947 0.00884 2.17894 + A22 2.01648 0.00286 0.00114 0.01247 0.01318 2.02967 + A23 2.14177 -0.00065 -0.00024 -0.00091 -0.00159 2.14019 + A24 2.12488 -0.00220 -0.00090 -0.01106 -0.01238 2.11250 + A25 2.13576 0.00142 -0.00053 0.00803 0.00750 2.14326 + A26 2.08311 -0.00106 0.00058 -0.00579 -0.00521 2.07790 + A27 2.05777 -0.00036 -0.00009 -0.00255 -0.00264 2.05513 + A28 2.04435 0.00079 -0.00080 0.00310 0.00230 2.04666 + A29 2.10473 -0.00142 0.00035 -0.00835 -0.00801 2.09671 + A30 2.13390 0.00063 0.00045 0.00517 0.00561 2.13952 + D1 0.00111 -0.00001 -0.00048 -0.00100 -0.00148 -0.00036 + D2 -3.13711 -0.00011 -0.00018 -0.00510 -0.00529 3.14079 + D3 -3.13781 0.00006 -0.00024 0.00262 0.00238 -3.13543 + D4 0.00716 -0.00004 0.00006 -0.00148 -0.00143 0.00573 + D5 -0.00531 0.00011 0.00003 0.00537 0.00540 0.00009 + D6 -3.12577 0.00019 0.00017 0.00955 0.00971 -3.11606 + D7 3.13355 0.00004 -0.00021 0.00166 0.00145 3.13500 + D8 0.01309 0.00012 -0.00007 0.00584 0.00576 0.01885 + D9 -3.12460 -0.00006 0.00108 -0.00076 0.00033 -3.12427 + D10 0.00659 -0.00014 0.00043 -0.00555 -0.00511 0.00147 + D11 0.01387 0.00004 0.00081 0.00306 0.00385 0.01772 + D12 -3.13812 -0.00004 0.00015 -0.00174 -0.00159 -3.13972 + D13 1.07695 -0.00009 -0.00060 -0.00624 -0.00684 1.07010 + D14 -1.01463 -0.00001 -0.00079 -0.00552 -0.00631 -1.02094 + D15 -3.10934 -0.00010 -0.00070 -0.00648 -0.00718 -3.11652 + D16 -2.05401 -0.00002 0.00007 -0.00135 -0.00128 -2.05529 + D17 2.13760 0.00005 -0.00011 -0.00063 -0.00074 2.13686 + D18 0.04289 -0.00003 -0.00003 -0.00159 -0.00161 0.04128 + D19 -0.01008 0.00018 0.00008 0.00759 0.00768 -0.00240 + D20 3.13585 0.00010 0.00106 0.00591 0.00696 -3.14038 + D21 3.12078 0.00010 -0.00060 0.00264 0.00205 3.12283 + D22 -0.01648 0.00002 0.00038 0.00096 0.00133 -0.01515 + D23 -3.11756 -0.00029 0.00281 -0.00934 -0.00651 -3.12407 + D24 0.00568 -0.00007 -0.00052 -0.00304 -0.00358 0.00210 + D25 0.01952 -0.00021 0.00180 -0.00759 -0.00577 0.01375 + D26 -3.14042 0.00001 -0.00152 -0.00129 -0.00283 3.13993 + D27 3.00957 0.00055 0.01259 0.06384 0.07651 3.08608 + D28 -0.12198 -0.00025 0.01393 0.00915 0.02301 -0.09897 + D29 -0.11262 0.00037 0.01612 0.05739 0.07358 -0.03904 + D30 3.03901 -0.00043 0.01746 0.00271 0.02007 3.05909 + D31 0.00204 -0.00007 0.00046 -0.00341 -0.00295 -0.00090 + D32 3.12212 -0.00017 0.00031 -0.00784 -0.00755 3.11457 + D33 3.12373 0.00013 -0.00317 0.00327 0.00013 3.12386 + D34 -0.03937 0.00003 -0.00332 -0.00116 -0.00448 -0.04385 + D35 -0.09990 -0.00024 0.00074 -0.01986 -0.01903 -0.11893 + D36 -3.11619 -0.00017 0.00115 -0.01674 -0.01550 -3.13169 + D37 3.03176 0.00057 -0.00059 0.03431 0.03363 3.06539 + D38 0.01546 0.00064 -0.00018 0.03743 0.03716 0.05262 + Item Value Threshold Converged? + Maximum Force 0.003975 0.000450 NO + RMS Force 0.000956 0.000300 NO + Maximum Displacement 0.163996 0.001800 NO + RMS Displacement 0.033639 0.001200 NO + Predicted change in Energy=-1.854027D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.505999 1.777753 0.386794 + 2 6 0 -1.633984 1.049916 0.087274 + 3 7 0 -1.523102 -0.321966 -0.177736 + 4 6 0 -2.717901 -1.060572 -0.510994 + 5 6 0 -0.306384 -0.915849 -0.134172 + 6 6 0 0.845516 -0.232663 0.158449 + 7 6 0 2.099893 -1.020290 0.144048 + 8 7 0 3.244221 -0.330433 0.367696 + 9 8 0 2.115302 -2.245041 -0.014385 + 10 6 0 0.762466 1.187566 0.436701 + 11 1 0 -0.625869 2.843103 0.594194 + 12 1 0 -2.637937 1.464950 0.037908 + 13 1 0 -3.169636 -0.662046 -1.432151 + 14 1 0 -3.454828 -0.979788 0.301965 + 15 1 0 -2.465936 -2.115231 -0.662696 + 16 1 0 -0.282050 -1.983497 -0.350023 + 17 1 0 3.271165 0.675770 0.436924 + 18 1 0 4.124918 -0.824983 0.358510 + 19 1 0 1.633046 1.785101 0.699896 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.375431 0.000000 + 3 N 2.400419 1.401637 0.000000 + 4 C 3.708723 2.446827 1.443657 0.000000 + 5 C 2.750771 2.382393 1.354621 2.445067 0.000000 + 6 C 2.433209 2.792489 2.394023 3.719076 1.370855 + 7 C 3.831271 4.269756 3.703687 4.862289 2.424559 + 8 N 4.302204 5.077488 4.798431 6.070593 3.633370 + 9 O 4.818198 4.992418 4.118603 5.000945 2.765080 + 10 C 1.399933 2.425700 2.807141 4.250318 2.427487 + 11 H 1.091950 2.118675 3.379137 4.564725 3.842175 + 12 H 2.182826 1.087479 2.117174 2.585720 3.336758 + 13 H 4.044273 2.756392 2.097686 1.100644 3.153947 + 14 H 4.038170 2.735190 2.096284 1.100222 3.179150 + 15 H 4.483091 3.357493 2.083248 1.094900 2.526167 + 16 H 3.839277 3.349709 2.081004 2.609803 1.089520 + 17 H 3.934952 4.931808 4.935411 6.307325 3.957052 + 18 H 5.312289 6.062489 5.695675 6.901863 4.459533 + 19 H 2.161851 3.404305 3.895028 5.338057 3.428147 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.481224 0.000000 + 8 N 2.409799 1.354771 0.000000 + 9 O 2.385769 1.235053 2.255253 0.000000 + 10 C 1.449611 2.597881 2.910016 3.717047 0.000000 + 11 H 3.437323 4.749549 5.010013 5.811507 2.166352 + 12 H 3.876966 5.351142 6.158891 6.029930 3.434926 + 13 H 4.340026 5.511868 6.669856 5.696184 4.730233 + 14 H 4.367121 5.557113 6.730768 5.720777 4.743537 + 15 H 3.896672 4.764088 6.070676 4.628704 4.747602 + 16 H 2.143681 2.616396 3.960092 2.434822 3.430100 + 17 H 2.605105 2.081891 1.008942 3.173458 2.560373 + 18 H 3.338464 2.045694 1.010095 2.488809 3.919509 + 19 H 2.232653 2.897780 2.679874 4.121264 1.088223 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.501435 0.000000 + 13 H 4.781516 2.639676 0.000000 + 14 H 4.764756 2.591096 1.785904 0.000000 + 15 H 5.436056 3.652140 1.788575 1.788214 0.000000 + 16 H 4.930094 4.194338 3.354905 3.391023 2.210085 + 17 H 4.461944 5.974906 6.838649 6.928064 6.474039 + 18 H 6.006695 7.147222 7.512891 7.581537 6.793155 + 19 H 2.496646 4.333823 5.796543 5.804259 5.819872 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.507363 0.000000 + 18 H 4.611457 1.728381 0.000000 + 19 H 4.355715 1.995796 3.624708 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.068352 1.891411 -0.023315 + 2 6 0 2.061536 0.939993 -0.009229 + 3 7 0 1.718825 -0.419049 0.002516 + 4 6 0 2.778314 -1.398991 0.039149 + 5 6 0 0.413220 -0.780121 -0.001874 + 6 6 0 -0.611135 0.130799 -0.014744 + 7 6 0 -1.984859 -0.422833 0.005255 + 8 7 0 -2.994497 0.478861 0.059893 + 9 8 0 -2.215911 -1.633699 -0.070732 + 10 6 0 -0.287740 1.543826 -0.026776 + 11 1 0 1.367378 2.941515 -0.038178 + 12 1 0 3.125934 1.162844 -0.006755 + 13 1 0 3.375939 -1.282247 0.956009 + 14 1 0 3.443016 -1.273913 -0.828615 + 15 1 0 2.347176 -2.405215 0.018144 + 16 1 0 0.207967 -1.850078 0.008958 + 17 1 0 -2.838067 1.467519 0.186575 + 18 1 0 -3.948098 0.146672 0.084113 + 19 1 0 -1.050375 2.319308 -0.062054 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5901197 0.9617683 0.7049198 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.1728328501 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.1559269554 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.068352 1.891411 -0.023315 + 2 C 2 1.8500 1.000 2.061536 0.939993 -0.009229 + 3 N 3 1.8900 1.000 1.718825 -0.419049 0.002516 + 4 C 4 1.8500 1.000 2.778314 -1.398991 0.039149 + 5 C 5 1.8500 1.000 0.413220 -0.780121 -0.001874 + 6 C 6 1.8500 1.000 -0.611135 0.130799 -0.014744 + 7 C 7 1.8500 1.000 -1.984859 -0.422833 0.005255 + 8 N 8 1.8900 1.000 -2.994497 0.478861 0.059893 + 9 O 9 2.2940 1.000 -2.215911 -1.633699 -0.070732 + 10 C 10 1.8500 1.000 -0.287740 1.543826 -0.026776 + 11 H 11 1.2000 1.000 1.367378 2.941515 -0.038178 + 12 H 12 1.2000 1.000 3.125934 1.162844 -0.006755 + 13 H 13 1.2000 1.000 3.375939 -1.282247 0.956009 + 14 H 14 1.2000 1.000 3.443016 -1.273913 -0.828615 + 15 H 15 1.2000 1.000 2.347176 -2.405215 0.018144 + 16 H 16 1.2000 1.000 0.207967 -1.850078 0.008958 + 17 H 17 1.2000 1.000 -2.838067 1.467519 0.186575 + 18 H 18 1.2000 1.000 -3.948098 0.146672 0.084113 + 19 H 19 1.2000 1.000 -1.050375 2.319308 -0.062054 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.1563199455 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6817 LenP2D= 15904. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.18D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000145 0.000056 0.000635 Ang= -0.07 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7680000. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. + Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1184 209. + Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 578. + Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1030 51. + Error on total polarization charges = 0.03485 + SCF Done: E(UPBE1PBE) = -456.076963376 A.U. after 16 cycles + NFock= 16 Conv=0.41D-08 -V/T= 2.0108 + = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.25 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7687, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6817 LenP2D= 15904. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002440459 0.000724791 0.000906487 + 2 6 -0.001902762 -0.001860182 -0.000991151 + 3 7 0.003911501 0.000347240 0.000944357 + 4 6 -0.000288287 -0.000362604 0.000022054 + 5 6 -0.005510780 0.000538926 -0.000945434 + 6 6 0.003271704 0.001297940 -0.001349764 + 7 6 0.000135124 -0.000982586 0.005457694 + 8 7 -0.001141447 0.001136517 -0.001270594 + 9 8 -0.000083738 -0.000144929 -0.002030781 + 10 6 -0.002278930 -0.000679479 -0.000263671 + 11 1 0.000183267 -0.000239128 -0.000107644 + 12 1 0.000209745 0.000048349 0.000014999 + 13 1 0.000077639 -0.000025394 0.000203240 + 14 1 0.000149370 -0.000018725 -0.000156366 + 15 1 -0.000121328 0.000199697 -0.000012362 + 16 1 0.000610755 0.000098608 -0.000008442 + 17 1 0.000164149 0.000208080 0.000180797 + 18 1 -0.000208019 -0.000352583 -0.000288267 + 19 1 0.000381578 0.000065463 -0.000305153 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005510780 RMS 0.001473694 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003218877 RMS 0.000646154 + Search for a local minimum. + Step number 4 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 + DE= -1.13D-04 DEPred=-1.85D-04 R= 6.08D-01 + TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.4270D+00 3.9284D-01 + Trust test= 6.08D-01 RLast= 1.31D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 1 0 + Eigenvalues --- 0.00301 0.01088 0.01715 0.01925 0.02149 + Eigenvalues --- 0.02233 0.02288 0.02322 0.02398 0.02414 + Eigenvalues --- 0.02454 0.02518 0.02537 0.03158 0.07581 + Eigenvalues --- 0.07638 0.14349 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16011 0.16176 0.16597 + Eigenvalues --- 0.19848 0.22873 0.23808 0.24766 0.25001 + Eigenvalues --- 0.25786 0.26913 0.30981 0.34704 0.34792 + Eigenvalues --- 0.35123 0.35645 0.35972 0.36204 0.36545 + Eigenvalues --- 0.38850 0.42110 0.44823 0.45304 0.46197 + Eigenvalues --- 0.47091 0.49982 0.53927 0.57506 0.61246 + Eigenvalues --- 0.96448 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-3.26402996D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.62415 -0.62415 + Iteration 1 RMS(Cart)= 0.03806358 RMS(Int)= 0.00111253 + Iteration 2 RMS(Cart)= 0.00134302 RMS(Int)= 0.00012634 + Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00012633 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012633 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.59919 0.00146 0.00036 0.00196 0.00232 2.60150 + R2 2.64549 -0.00153 -0.00397 -0.00362 -0.00759 2.63790 + R3 2.06349 -0.00027 0.00037 -0.00043 -0.00006 2.06343 + R4 2.64871 -0.00100 0.00361 -0.00001 0.00360 2.65231 + R5 2.05504 -0.00018 -0.00046 -0.00061 -0.00106 2.05397 + R6 2.72812 0.00025 -0.00148 -0.00010 -0.00158 2.72654 + R7 2.55986 -0.00322 -0.00356 -0.00486 -0.00842 2.55144 + R8 2.07992 -0.00022 -0.00037 -0.00056 -0.00093 2.07898 + R9 2.07912 -0.00021 -0.00022 -0.00050 -0.00072 2.07840 + R10 2.06906 -0.00022 0.00010 -0.00036 -0.00026 2.06881 + R11 2.59054 0.00167 0.00066 0.00209 0.00275 2.59330 + R12 2.05890 -0.00008 0.00001 -0.00009 -0.00008 2.05882 + R13 2.79911 -0.00091 -0.00315 -0.00459 -0.00774 2.79137 + R14 2.73937 -0.00097 0.00615 0.00034 0.00649 2.74586 + R15 2.56015 -0.00072 0.00191 -0.00001 0.00189 2.56204 + R16 2.33391 0.00040 0.00350 0.00143 0.00494 2.33885 + R17 1.90662 0.00023 -0.00084 0.00012 -0.00072 1.90590 + R18 1.90880 -0.00001 -0.00070 -0.00029 -0.00099 1.90781 + R19 2.05644 0.00027 -0.00155 -0.00003 -0.00157 2.05487 + A1 2.12675 -0.00040 0.00236 0.00044 0.00278 2.12954 + A2 2.05738 0.00035 -0.00138 0.00037 -0.00100 2.05638 + A3 2.09903 0.00005 -0.00099 -0.00080 -0.00178 2.09725 + A4 2.08775 -0.00037 -0.00300 -0.00202 -0.00504 2.08271 + A5 2.17127 0.00006 0.00518 0.00243 0.00761 2.17889 + A6 2.02416 0.00031 -0.00218 -0.00040 -0.00258 2.02159 + A7 2.07024 -0.00039 -0.00088 -0.00111 -0.00199 2.06824 + A8 2.08757 0.00078 0.00055 0.00148 0.00202 2.08959 + A9 2.12526 -0.00039 0.00029 -0.00039 -0.00010 2.12516 + A10 1.92584 -0.00005 -0.00106 -0.00043 -0.00150 1.92434 + A11 1.92432 -0.00003 0.00025 -0.00004 0.00021 1.92453 + A12 1.91171 0.00013 0.00079 0.00074 0.00153 1.91324 + A13 1.89328 -0.00000 0.00015 -0.00012 0.00003 1.89330 + A14 1.90421 -0.00002 -0.00004 -0.00002 -0.00006 1.90414 + A15 1.90418 -0.00003 -0.00009 -0.00014 -0.00023 1.90395 + A16 2.14493 0.00001 0.00368 0.00113 0.00480 2.14974 + A17 2.03007 0.00062 -0.00358 0.00067 -0.00290 2.02717 + A18 2.10817 -0.00063 -0.00010 -0.00179 -0.00189 2.10628 + A19 2.03143 0.00067 -0.00049 0.00244 0.00195 2.03338 + A20 2.07270 -0.00050 -0.00500 -0.00252 -0.00752 2.06518 + A21 2.17894 -0.00017 0.00552 0.00011 0.00562 2.18457 + A22 2.02967 -0.00131 0.00823 -0.00008 0.00747 2.03714 + A23 2.14019 0.00038 -0.00099 0.00141 -0.00026 2.13992 + A24 2.11250 0.00099 -0.00773 0.00199 -0.00642 2.10608 + A25 2.14326 0.00051 0.00468 0.00272 0.00740 2.15067 + A26 2.07790 -0.00070 -0.00325 -0.00340 -0.00665 2.07125 + A27 2.05513 0.00017 -0.00165 0.00031 -0.00134 2.05379 + A28 2.04666 0.00048 0.00144 0.00151 0.00294 2.04960 + A29 2.09671 -0.00004 -0.00500 -0.00066 -0.00566 2.09105 + A30 2.13952 -0.00043 0.00350 -0.00079 0.00271 2.14223 + D1 -0.00036 0.00003 -0.00092 0.00037 -0.00055 -0.00092 + D2 3.14079 -0.00001 -0.00330 -0.00099 -0.00430 3.13649 + D3 -3.13543 -0.00004 0.00149 -0.00129 0.00019 -3.13524 + D4 0.00573 -0.00008 -0.00089 -0.00265 -0.00355 0.00217 + D5 0.00009 -0.00002 0.00337 0.00003 0.00338 0.00347 + D6 -3.11606 -0.00011 0.00606 -0.00239 0.00365 -3.11241 + D7 3.13500 0.00005 0.00090 0.00173 0.00262 3.13762 + D8 0.01885 -0.00003 0.00359 -0.00069 0.00289 0.02174 + D9 -3.12427 -0.00010 0.00021 -0.00177 -0.00154 -3.12581 + D10 0.00147 -0.00011 -0.00319 -0.00329 -0.00646 -0.00499 + D11 0.01772 -0.00006 0.00240 -0.00053 0.00187 0.01959 + D12 -3.13972 -0.00007 -0.00099 -0.00204 -0.00305 3.14042 + D13 1.07010 -0.00006 -0.00427 -0.00369 -0.00796 1.06214 + D14 -1.02094 -0.00000 -0.00394 -0.00325 -0.00718 -1.02812 + D15 -3.11652 -0.00003 -0.00448 -0.00352 -0.00801 -3.12453 + D16 -2.05529 -0.00006 -0.00080 -0.00216 -0.00296 -2.05824 + D17 2.13686 -0.00000 -0.00046 -0.00172 -0.00218 2.13468 + D18 0.04128 -0.00003 -0.00101 -0.00199 -0.00300 0.03828 + D19 -0.00240 0.00018 0.00480 0.00602 0.01084 0.00845 + D20 -3.14038 0.00003 0.00435 0.00243 0.00679 -3.13359 + D21 3.12283 0.00017 0.00128 0.00445 0.00574 3.12857 + D22 -0.01515 0.00002 0.00083 0.00086 0.00169 -0.01346 + D23 -3.12407 -0.00029 -0.00406 -0.00769 -0.01174 -3.13581 + D24 0.00210 -0.00017 -0.00223 -0.00558 -0.00781 -0.00571 + D25 0.01375 -0.00013 -0.00360 -0.00393 -0.00752 0.00624 + D26 3.13993 -0.00001 -0.00177 -0.00182 -0.00359 3.13634 + D27 3.08608 -0.00068 0.04776 0.00690 0.05468 3.14077 + D28 -0.09897 0.00123 0.01436 0.09352 0.10789 0.00892 + D29 -0.03904 -0.00081 0.04593 0.00467 0.05059 0.01155 + D30 3.05909 0.00110 0.01253 0.09129 0.10379 -3.12030 + D31 -0.00090 0.00009 -0.00184 0.00243 0.00059 -0.00031 + D32 3.11457 0.00018 -0.00471 0.00492 0.00018 3.11476 + D33 3.12386 0.00022 0.00008 0.00476 0.00484 3.12870 + D34 -0.04385 0.00032 -0.00279 0.00724 0.00443 -0.03942 + D35 -0.11893 0.00103 -0.01188 0.04633 0.03445 -0.08448 + D36 -3.13169 0.00112 -0.00967 0.04967 0.04000 -3.09170 + D37 3.06539 -0.00083 0.02099 -0.03880 -0.01781 3.04758 + D38 0.05262 -0.00074 0.02319 -0.03546 -0.01227 0.04036 + Item Value Threshold Converged? + Maximum Force 0.003219 0.000450 NO + RMS Force 0.000646 0.000300 NO + Maximum Displacement 0.214151 0.001800 NO + RMS Displacement 0.037974 0.001200 NO + Predicted change in Energy=-1.687996D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.505820 1.783372 0.365880 + 2 6 0 -1.637321 1.053386 0.079508 + 3 7 0 -1.522097 -0.322188 -0.174346 + 4 6 0 -2.716823 -1.066127 -0.492022 + 5 6 0 -0.306936 -0.909710 -0.140513 + 6 6 0 0.849344 -0.227333 0.143420 + 7 6 0 2.098973 -1.014882 0.133174 + 8 7 0 3.244105 -0.344832 0.412148 + 9 8 0 2.122568 -2.225064 -0.125127 + 10 6 0 0.760336 1.197586 0.413657 + 11 1 0 -0.624603 2.850327 0.565341 + 12 1 0 -2.644129 1.460478 0.034776 + 13 1 0 -3.179492 -0.670517 -1.408408 + 14 1 0 -3.444833 -0.986264 0.328509 + 15 1 0 -2.463772 -2.120230 -0.644796 + 16 1 0 -0.283971 -1.977865 -0.353785 + 17 1 0 3.280525 0.653564 0.550248 + 18 1 0 4.120263 -0.844662 0.370372 + 19 1 0 1.626583 1.802762 0.670164 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.376656 0.000000 + 3 N 2.399593 1.403540 0.000000 + 4 C 3.707313 2.446284 1.442821 0.000000 + 5 C 2.747486 2.381613 1.350164 2.440406 0.000000 + 6 C 2.434932 2.797826 2.394516 3.718187 1.372313 + 7 C 3.830056 4.270891 3.699532 4.856479 2.423709 + 8 N 4.311998 5.088613 4.802204 6.072104 3.637914 + 9 O 4.818409 4.992682 4.111805 4.989735 2.762767 + 10 C 1.395915 2.425121 2.804454 4.246798 2.426288 + 11 H 1.091919 2.119111 3.378977 4.564429 3.838883 + 12 H 2.187751 1.086917 2.116740 2.581962 3.333315 + 13 H 4.039578 2.750278 2.095519 1.100151 3.149023 + 14 H 4.038573 2.736653 2.095417 1.099840 3.173679 + 15 H 4.482538 3.358493 2.083514 1.094765 2.524203 + 16 H 3.835888 3.347802 2.075191 2.601758 1.089480 + 17 H 3.955612 4.956477 4.954019 6.325492 3.973771 + 18 H 5.320454 6.069346 5.692620 6.894818 4.457053 + 19 H 2.154092 3.400516 3.891375 5.333515 3.428294 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.477129 0.000000 + 8 N 2.412654 1.355773 0.000000 + 9 O 2.384145 1.237665 2.254281 0.000000 + 10 C 1.453047 2.601083 2.923724 3.722969 0.000000 + 11 H 3.438390 4.748103 5.019901 5.812339 2.161624 + 12 H 3.881349 5.351085 6.170320 6.027453 3.435557 + 13 H 4.340059 5.509742 6.684541 5.672325 4.725672 + 14 H 4.364653 5.547320 6.720143 5.721570 4.739188 + 15 H 3.896291 4.758747 6.070340 4.616878 4.745851 + 16 H 2.143824 2.615892 3.962420 2.429984 3.429728 + 17 H 2.617657 2.086559 1.008560 3.175452 2.581854 + 18 H 3.336392 2.042266 1.009568 2.478268 3.932144 + 19 H 2.236704 2.906996 2.700945 4.135440 1.087390 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.508320 0.000000 + 13 H 4.776975 2.628789 0.000000 + 14 H 4.767517 2.591129 1.785212 0.000000 + 15 H 5.436305 3.649084 1.788023 1.787648 0.000000 + 16 H 4.926689 4.188499 3.347451 3.382284 2.203744 + 17 H 4.480628 6.001529 6.879052 6.925940 6.489916 + 18 H 6.017035 7.154250 7.515372 7.566537 6.782857 + 19 H 2.485200 4.331266 5.791022 5.797815 5.818075 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.521872 0.000000 + 18 H 4.604979 1.726904 0.000000 + 19 H 4.357962 2.017563 3.649269 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.072111 1.890962 0.006531 + 2 6 0 2.066224 0.938644 0.003188 + 3 7 0 1.716247 -0.420510 -0.008655 + 4 6 0 2.772232 -1.403542 0.008020 + 5 6 0 0.413847 -0.776447 -0.010749 + 6 6 0 -0.613257 0.133663 -0.011470 + 7 6 0 -1.983284 -0.418524 -0.006171 + 8 7 0 -3.001378 0.476799 -0.005863 + 9 8 0 -2.212143 -1.634763 0.007994 + 10 6 0 -0.281035 1.548193 -0.002600 + 11 1 0 1.372136 2.940850 0.009661 + 12 1 0 3.131738 1.153268 0.005367 + 13 1 0 3.376005 -1.298517 0.921671 + 14 1 0 3.431036 -1.269797 -0.862461 + 15 1 0 2.339318 -2.408635 -0.021697 + 16 1 0 0.208522 -1.846402 -0.012300 + 17 1 0 -2.860987 1.473220 0.062170 + 18 1 0 -3.949222 0.132501 0.041876 + 19 1 0 -1.036517 2.329898 -0.027106 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5891943 0.9620189 0.7045780 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.1622441921 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.1453436138 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.072111 1.890962 0.006531 + 2 C 2 1.8500 1.000 2.066224 0.938644 0.003188 + 3 N 3 1.8900 1.000 1.716247 -0.420510 -0.008655 + 4 C 4 1.8500 1.000 2.772232 -1.403542 0.008020 + 5 C 5 1.8500 1.000 0.413847 -0.776447 -0.010749 + 6 C 6 1.8500 1.000 -0.613257 0.133663 -0.011470 + 7 C 7 1.8500 1.000 -1.983284 -0.418524 -0.006171 + 8 N 8 1.8900 1.000 -3.001378 0.476799 -0.005863 + 9 O 9 2.2940 1.000 -2.212143 -1.634763 0.007994 + 10 C 10 1.8500 1.000 -0.281035 1.548193 -0.002600 + 11 H 11 1.2000 1.000 1.372136 2.940850 0.009661 + 12 H 12 1.2000 1.000 3.131738 1.153268 0.005367 + 13 H 13 1.2000 1.000 3.376005 -1.298517 0.921671 + 14 H 14 1.2000 1.000 3.431036 -1.269797 -0.862461 + 15 H 15 1.2000 1.000 2.339318 -2.408635 -0.021697 + 16 H 16 1.2000 1.000 0.208522 -1.846402 -0.012300 + 17 H 17 1.2000 1.000 -2.860987 1.473220 0.062170 + 18 H 18 1.2000 1.000 -3.949222 0.132501 0.041876 + 19 H 19 1.2000 1.000 -1.036517 2.329898 -0.027106 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.1457414623 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6815 LenP2D= 15904. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.12D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000184 -0.000010 0.000397 Ang= -0.05 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7687 S= 0.5093 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7680000. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 116. + Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 903 232. + Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 367. + Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1549 410. + Error on total polarization charges = 0.03483 + SCF Done: E(UPBE1PBE) = -456.077012188 A.U. after 16 cycles + NFock= 16 Conv=0.33D-08 -V/T= 2.0108 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5093 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.25 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6815 LenP2D= 15904. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000491146 0.001853273 0.000973910 + 2 6 -0.001532017 -0.003767147 -0.001068777 + 3 7 0.002924631 0.002861199 0.000613738 + 4 6 -0.000805343 -0.000738056 -0.000231808 + 5 6 -0.003539956 -0.001078016 -0.000560379 + 6 6 0.001310535 0.003412930 0.000865061 + 7 6 0.002442912 -0.002676900 -0.002804950 + 8 7 -0.002004826 0.000747469 -0.000039363 + 9 8 -0.000762208 0.001605151 0.001742155 + 10 6 -0.000739655 -0.002909389 0.000257284 + 11 1 0.000172670 -0.000178502 -0.000073154 + 12 1 0.000154423 0.000591616 0.000032467 + 13 1 -0.000109792 0.000016048 -0.000005530 + 14 1 0.000040589 0.000070741 0.000033150 + 15 1 0.000007708 0.000159583 0.000019451 + 16 1 0.000850192 -0.000057511 0.000120022 + 17 1 -0.000702975 0.000756425 0.000603809 + 18 1 0.000194705 -0.000456683 0.000016209 + 19 1 0.001607263 -0.000212230 -0.000493294 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003767147 RMS 0.001422990 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003948304 RMS 0.000903076 + Search for a local minimum. + Step number 5 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 + DE= -4.88D-05 DEPred=-1.69D-04 R= 2.89D-01 + Trust test= 2.89D-01 RLast= 1.81D-01 DXMaxT set to 8.49D-01 + ITU= 0 1 1 1 0 + Eigenvalues --- 0.00338 0.01085 0.01701 0.01936 0.02217 + Eigenvalues --- 0.02248 0.02278 0.02327 0.02365 0.02407 + Eigenvalues --- 0.02429 0.02515 0.02557 0.04492 0.07585 + Eigenvalues --- 0.07630 0.15036 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16010 0.16285 0.16561 + Eigenvalues --- 0.20154 0.22478 0.23643 0.24704 0.24996 + Eigenvalues --- 0.25788 0.28344 0.33960 0.34712 0.34812 + Eigenvalues --- 0.35117 0.35644 0.35966 0.36231 0.37417 + Eigenvalues --- 0.39797 0.43112 0.45033 0.45649 0.46197 + Eigenvalues --- 0.47189 0.52208 0.54272 0.57424 0.59300 + Eigenvalues --- 0.97431 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 + RFO step: Lambda=-2.14172734D-04. + DidBck=T Rises=F RFO-DIIS coefs: 0.69415 0.38685 -0.08099 + Iteration 1 RMS(Cart)= 0.01118580 RMS(Int)= 0.00009616 + Iteration 2 RMS(Cart)= 0.00010853 RMS(Int)= 0.00001891 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001891 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60150 0.00166 -0.00066 0.00213 0.00146 2.60297 + R2 2.63790 0.00029 0.00181 -0.00051 0.00130 2.63920 + R3 2.06343 -0.00021 0.00007 -0.00061 -0.00055 2.06288 + R4 2.65231 -0.00169 -0.00063 -0.00259 -0.00323 2.64908 + R5 2.05397 0.00008 0.00027 -0.00011 0.00015 2.05413 + R6 2.72654 0.00101 0.00029 0.00121 0.00150 2.72804 + R7 2.55144 -0.00114 0.00211 -0.00241 -0.00030 2.55114 + R8 2.07898 0.00005 0.00024 -0.00023 0.00000 2.07899 + R9 2.07840 0.00000 0.00019 -0.00029 -0.00009 2.07830 + R10 2.06881 -0.00015 0.00009 -0.00044 -0.00034 2.06846 + R11 2.59330 0.00126 -0.00076 0.00215 0.00140 2.59469 + R12 2.05882 0.00005 0.00002 -0.00012 -0.00009 2.05873 + R13 2.79137 -0.00069 0.00196 -0.00061 0.00135 2.79272 + R14 2.74586 -0.00291 -0.00119 -0.00383 -0.00502 2.74084 + R15 2.56204 -0.00148 -0.00033 -0.00160 -0.00193 2.56011 + R16 2.33885 -0.00195 -0.00106 -0.00115 -0.00221 2.33664 + R17 1.90590 0.00081 0.00011 0.00070 0.00081 1.90671 + R18 1.90781 0.00039 0.00021 0.00033 0.00054 1.90835 + R19 2.05487 0.00105 0.00028 0.00116 0.00144 2.05631 + A1 2.12954 -0.00085 -0.00055 -0.00206 -0.00260 2.12693 + A2 2.05638 0.00057 0.00013 0.00169 0.00182 2.05820 + A3 2.09725 0.00028 0.00042 0.00039 0.00081 2.09805 + A4 2.08271 0.00001 0.00115 0.00003 0.00118 2.08389 + A5 2.17889 -0.00061 -0.00166 -0.00215 -0.00380 2.17508 + A6 2.02159 0.00061 0.00051 0.00212 0.00263 2.02421 + A7 2.06824 -0.00038 0.00050 -0.00082 -0.00033 2.06791 + A8 2.08959 0.00069 -0.00055 0.00192 0.00138 2.09097 + A9 2.12516 -0.00032 0.00007 -0.00107 -0.00100 2.12416 + A10 1.92434 0.00014 0.00032 0.00022 0.00054 1.92488 + A11 1.92453 -0.00015 -0.00003 -0.00049 -0.00052 1.92401 + A12 1.91324 -0.00005 -0.00037 0.00029 -0.00008 1.91316 + A13 1.89330 -0.00002 0.00001 -0.00021 -0.00020 1.89310 + A14 1.90414 0.00001 0.00001 0.00011 0.00013 1.90427 + A15 1.90395 0.00007 0.00006 0.00008 0.00013 1.90409 + A16 2.14974 -0.00085 -0.00099 -0.00192 -0.00291 2.14683 + A17 2.02717 0.00131 0.00042 0.00458 0.00500 2.03217 + A18 2.10628 -0.00046 0.00057 -0.00265 -0.00209 2.10419 + A19 2.03338 0.00149 -0.00066 0.00265 0.00199 2.03537 + A20 2.06518 0.00075 0.00165 0.00055 0.00220 2.06738 + A21 2.18457 -0.00224 -0.00100 -0.00314 -0.00414 2.18042 + A22 2.03714 -0.00395 -0.00122 -0.00735 -0.00847 2.02866 + A23 2.13992 0.00133 -0.00005 0.00191 0.00196 2.14188 + A24 2.10608 0.00263 0.00096 0.00545 0.00650 2.11259 + A25 2.15067 -0.00063 -0.00166 -0.00021 -0.00187 2.14879 + A26 2.07125 0.00007 0.00161 -0.00098 0.00063 2.07187 + A27 2.05379 0.00061 0.00020 0.00192 0.00211 2.05589 + A28 2.04960 0.00026 -0.00071 0.00149 0.00077 2.05037 + A29 2.09105 0.00106 0.00108 0.00241 0.00349 2.09454 + A30 2.14223 -0.00131 -0.00038 -0.00378 -0.00416 2.13807 + D1 -0.00092 0.00011 0.00005 0.00234 0.00239 0.00147 + D2 3.13649 0.00012 0.00089 0.00181 0.00269 3.13918 + D3 -3.13524 -0.00007 0.00013 -0.00150 -0.00137 -3.13661 + D4 0.00217 -0.00007 0.00097 -0.00204 -0.00107 0.00110 + D5 0.00347 -0.00011 -0.00060 -0.00184 -0.00244 0.00103 + D6 -3.11241 -0.00033 -0.00033 -0.00688 -0.00722 -3.11963 + D7 3.13762 0.00008 -0.00068 0.00209 0.00141 3.13904 + D8 0.02174 -0.00014 -0.00042 -0.00294 -0.00337 0.01837 + D9 -3.12581 -0.00010 0.00050 -0.00309 -0.00259 -3.12841 + D10 -0.00499 -0.00002 0.00156 -0.00130 0.00026 -0.00472 + D11 0.01959 -0.00010 -0.00026 -0.00259 -0.00285 0.01674 + D12 3.14042 -0.00002 0.00080 -0.00080 0.00000 3.14042 + D13 1.06214 -0.00001 0.00188 -0.00058 0.00130 1.06344 + D14 -1.02812 0.00003 0.00169 -0.00015 0.00154 -1.02658 + D15 -3.12453 0.00006 0.00187 -0.00012 0.00175 -3.12278 + D16 -2.05824 -0.00010 0.00080 -0.00244 -0.00164 -2.05989 + D17 2.13468 -0.00007 0.00061 -0.00201 -0.00140 2.13328 + D18 0.03828 -0.00003 0.00079 -0.00198 -0.00119 0.03708 + D19 0.00845 -0.00009 -0.00269 -0.00020 -0.00290 0.00555 + D20 -3.13359 -0.00006 -0.00151 -0.00134 -0.00286 -3.13645 + D21 3.12857 -0.00001 -0.00159 0.00165 0.00006 3.12863 + D22 -0.01346 0.00003 -0.00041 0.00051 0.00010 -0.01336 + D23 -3.13581 -0.00001 0.00306 -0.00494 -0.00189 -3.13770 + D24 -0.00571 0.00009 0.00210 0.00067 0.00277 -0.00294 + D25 0.00624 -0.00005 0.00183 -0.00375 -0.00193 0.00431 + D26 3.13634 0.00006 0.00087 0.00186 0.00273 3.13907 + D27 3.14077 0.00050 -0.01053 0.00247 -0.00805 3.13271 + D28 0.00892 -0.00061 -0.03114 0.00257 -0.02857 -0.01966 + D29 0.01155 0.00036 -0.00951 -0.00360 -0.01310 -0.00155 + D30 -3.12030 -0.00075 -0.03012 -0.00349 -0.03362 3.12926 + D31 -0.00031 0.00001 -0.00042 0.00033 -0.00008 -0.00040 + D32 3.11476 0.00027 -0.00067 0.00563 0.00495 3.11971 + D33 3.12870 0.00016 -0.00147 0.00652 0.00504 3.13374 + D34 -0.03942 0.00042 -0.00172 0.01181 0.01008 -0.02934 + D35 -0.08448 -0.00009 -0.01208 0.00766 -0.00441 -0.08889 + D36 -3.09170 -0.00059 -0.01349 0.00098 -0.01250 -3.10420 + D37 3.04758 0.00099 0.00817 0.00755 0.01571 3.06329 + D38 0.04036 0.00049 0.00676 0.00087 0.00762 0.04798 + Item Value Threshold Converged? + Maximum Force 0.003948 0.000450 NO + RMS Force 0.000903 0.000300 NO + Maximum Displacement 0.056366 0.001800 NO + RMS Displacement 0.011220 0.001200 NO + Predicted change in Energy=-1.072437D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.502081 1.779671 0.372071 + 2 6 0 -1.634325 1.050922 0.081785 + 3 7 0 -1.521356 -0.322203 -0.176868 + 4 6 0 -2.718464 -1.063575 -0.495186 + 5 6 0 -0.308170 -0.913516 -0.144477 + 6 6 0 0.848930 -0.231416 0.140354 + 7 6 0 2.100146 -1.017815 0.132491 + 8 7 0 3.238311 -0.335023 0.404018 + 9 8 0 2.124467 -2.232904 -0.095299 + 10 6 0 0.763229 1.190080 0.415385 + 11 1 0 -0.618345 2.846100 0.574231 + 12 1 0 -2.639432 1.462535 0.038234 + 13 1 0 -3.181933 -0.665208 -1.409974 + 14 1 0 -3.445050 -0.983951 0.326562 + 15 1 0 -2.467535 -2.117634 -0.650443 + 16 1 0 -0.283264 -1.981414 -0.358562 + 17 1 0 3.264127 0.665793 0.529562 + 18 1 0 4.118670 -0.828991 0.376320 + 19 1 0 1.634975 1.790351 0.667996 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.377431 0.000000 + 3 N 2.399610 1.401833 0.000000 + 4 C 3.707901 2.445271 1.443616 0.000000 + 5 C 2.749123 2.380945 1.350007 2.440293 0.000000 + 6 C 2.433803 2.795421 2.393142 3.717889 1.373051 + 7 C 3.828174 4.269487 3.700656 4.859534 2.426433 + 8 N 4.296916 5.076146 4.795000 6.068157 3.634974 + 9 O 4.818501 4.994336 4.116972 4.998121 2.767838 + 10 C 1.396604 2.424648 2.803050 4.246208 2.426202 + 11 H 1.091630 2.120703 3.379012 4.565053 3.840242 + 12 H 2.186388 1.086997 2.116991 2.583024 3.333734 + 13 H 4.041623 2.750551 2.096597 1.100153 3.149865 + 14 H 4.037418 2.734840 2.095698 1.099790 3.172830 + 15 H 4.483027 3.357104 2.084011 1.094582 2.523640 + 16 H 3.837638 3.348781 2.078188 2.606011 1.089431 + 17 H 3.930630 4.933930 4.937208 6.311277 3.963566 + 18 H 5.306268 6.059519 5.689705 6.896444 4.458171 + 19 H 2.157474 3.402752 3.890900 5.333883 3.427363 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.477845 0.000000 + 8 N 2.406116 1.354752 0.000000 + 9 O 2.385053 1.236496 2.256529 0.000000 + 10 C 1.450392 2.596570 2.907250 3.718950 0.000000 + 11 H 3.436896 4.745015 5.002231 5.810987 2.162494 + 12 H 3.879249 5.350198 6.157343 6.030658 3.434323 + 13 H 4.340455 5.513972 6.679755 5.687171 4.726344 + 14 H 4.363399 5.548694 6.715238 5.723405 4.737500 + 15 H 3.896424 4.763014 6.070114 4.626873 4.744976 + 16 H 2.143192 2.617308 3.961518 2.435102 3.428194 + 17 H 2.605694 2.084959 1.008989 3.176747 2.557813 + 18 H 3.332262 2.041947 1.009853 2.483997 3.916269 + 19 H 2.232446 2.896367 2.675366 4.124173 1.088154 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507257 0.000000 + 13 H 4.778946 2.630380 0.000000 + 14 H 4.766643 2.591804 1.785045 0.000000 + 15 H 5.436726 3.649854 1.787958 1.787543 0.000000 + 16 H 4.928212 4.191629 3.352633 3.385442 2.207893 + 17 H 4.453014 5.977308 6.861855 6.912013 6.480110 + 18 H 5.998731 7.144042 7.517744 7.565470 6.789178 + 19 H 2.490151 4.332969 5.792264 5.798274 5.817321 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.514471 0.000000 + 18 H 4.609247 1.728613 0.000000 + 19 H 4.354271 1.984422 3.621431 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.066009 1.891387 -0.003117 + 2 6 0 2.062386 0.940310 -0.001476 + 3 7 0 1.716865 -0.418270 -0.004977 + 4 6 0 2.776742 -1.398241 0.013556 + 5 6 0 0.416175 -0.779829 -0.004369 + 6 6 0 -0.612794 0.129285 -0.006807 + 7 6 0 -1.983786 -0.422410 -0.000604 + 8 7 0 -2.992964 0.481384 0.007729 + 9 8 0 -2.215602 -1.636908 -0.013991 + 10 6 0 -0.286298 1.542451 -0.006442 + 11 1 0 1.362166 2.942074 -0.005121 + 12 1 0 3.126762 1.160916 -0.001049 + 13 1 0 3.382606 -1.287668 0.925169 + 14 1 0 3.432880 -1.265523 -0.859030 + 15 1 0 2.347124 -2.404683 -0.011233 + 16 1 0 0.210165 -1.849602 -0.002190 + 17 1 0 -2.841621 1.475981 0.084749 + 18 1 0 -3.944609 0.145581 0.045285 + 19 1 0 -1.048578 2.318677 -0.028356 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5913159 0.9629032 0.7052175 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.3421667508 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.3252547371 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.066009 1.891387 -0.003117 + 2 C 2 1.8500 1.000 2.062386 0.940310 -0.001476 + 3 N 3 1.8900 1.000 1.716865 -0.418270 -0.004977 + 4 C 4 1.8500 1.000 2.776742 -1.398241 0.013556 + 5 C 5 1.8500 1.000 0.416175 -0.779829 -0.004369 + 6 C 6 1.8500 1.000 -0.612794 0.129285 -0.006807 + 7 C 7 1.8500 1.000 -1.983786 -0.422410 -0.000604 + 8 N 8 1.8900 1.000 -2.992964 0.481384 0.007729 + 9 O 9 2.2940 1.000 -2.215602 -1.636908 -0.013991 + 10 C 10 1.8500 1.000 -0.286298 1.542451 -0.006442 + 11 H 11 1.2000 1.000 1.362166 2.942074 -0.005121 + 12 H 12 1.2000 1.000 3.126762 1.160916 -0.001049 + 13 H 13 1.2000 1.000 3.382606 -1.287668 0.925169 + 14 H 14 1.2000 1.000 3.432880 -1.265523 -0.859030 + 15 H 15 1.2000 1.000 2.347124 -2.404683 -0.011233 + 16 H 16 1.2000 1.000 0.210165 -1.849602 -0.002190 + 17 H 17 1.2000 1.000 -2.841621 1.475981 0.084749 + 18 H 18 1.2000 1.000 -3.944609 0.145581 0.045285 + 19 H 19 1.2000 1.000 -1.048578 2.318677 -0.028356 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.3256413554 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6817 LenP2D= 15910. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.12D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000074 -0.000022 -0.000448 Ang= 0.05 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5093 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7651227. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 591. + Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 728 373. + Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 591. + Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1062 499. + Error on total polarization charges = 0.03483 + SCF Done: E(UPBE1PBE) = -456.077138270 A.U. after 15 cycles + NFock= 15 Conv=0.66D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5093 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6817 LenP2D= 15910. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000569881 0.000848675 0.000426615 + 2 6 -0.000909689 -0.001675115 -0.000495892 + 3 7 0.001761352 0.001128651 0.000204083 + 4 6 -0.000550869 -0.000427536 -0.000094139 + 5 6 -0.001764133 -0.000169229 -0.000230074 + 6 6 0.000610059 0.001224052 -0.000136401 + 7 6 0.000485685 -0.001260461 0.000318899 + 8 7 -0.000381577 0.000252682 -0.000568100 + 9 8 -0.000122547 0.000877456 0.000198964 + 10 6 -0.000705065 -0.001097312 0.000337932 + 11 1 0.000054779 -0.000052357 -0.000001594 + 12 1 0.000073315 0.000274642 0.000003801 + 13 1 -0.000038839 0.000056793 -0.000012536 + 14 1 0.000009698 0.000048801 0.000056051 + 15 1 0.000044332 0.000057542 -0.000001905 + 16 1 0.000401468 -0.000067479 0.000028363 + 17 1 -0.000283877 0.000072265 0.000365062 + 18 1 0.000146813 -0.000150400 0.000066856 + 19 1 0.000599214 0.000058330 -0.000465987 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001764133 RMS 0.000611540 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000903022 RMS 0.000301293 + Search for a local minimum. + Step number 6 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 + DE= -1.26D-04 DEPred=-1.07D-04 R= 1.18D+00 + TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 1.4270D+00 1.7193D-01 + Trust test= 1.18D+00 RLast= 5.73D-02 DXMaxT set to 8.49D-01 + ITU= 1 0 1 1 1 0 + Eigenvalues --- 0.00327 0.01081 0.01639 0.01940 0.01958 + Eigenvalues --- 0.02239 0.02282 0.02329 0.02361 0.02410 + Eigenvalues --- 0.02421 0.02514 0.02549 0.04726 0.07584 + Eigenvalues --- 0.07630 0.15042 0.15810 0.15999 0.16000 + Eigenvalues --- 0.16000 0.16001 0.16011 0.16145 0.16625 + Eigenvalues --- 0.20501 0.22359 0.23418 0.24653 0.24998 + Eigenvalues --- 0.25822 0.27886 0.34007 0.34715 0.34811 + Eigenvalues --- 0.35119 0.35652 0.35970 0.36221 0.37030 + Eigenvalues --- 0.38717 0.43813 0.45085 0.45362 0.46188 + Eigenvalues --- 0.47159 0.47802 0.53960 0.56597 0.57887 + Eigenvalues --- 0.97000 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 + RFO step: Lambda=-7.20024259D-05. + DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.00914 -0.72758 -0.26328 + Iteration 1 RMS(Cart)= 0.03748061 RMS(Int)= 0.00078764 + Iteration 2 RMS(Cart)= 0.00113113 RMS(Int)= 0.00005148 + Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00005147 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60297 0.00084 0.00538 -0.00060 0.00477 2.60774 + R2 2.63920 -0.00005 -0.00660 0.00301 -0.00357 2.63562 + R3 2.06288 -0.00006 -0.00099 0.00047 -0.00053 2.06236 + R4 2.64908 -0.00072 -0.00137 -0.00087 -0.00225 2.64683 + R5 2.05413 0.00004 -0.00094 0.00061 -0.00034 2.05379 + R6 2.72804 0.00059 0.00082 0.00191 0.00272 2.73076 + R7 2.55114 -0.00075 -0.01044 0.00354 -0.00691 2.54423 + R8 2.07899 0.00004 -0.00107 0.00079 -0.00028 2.07871 + R9 2.07830 0.00004 -0.00100 0.00083 -0.00017 2.07813 + R10 2.06846 -0.00004 -0.00090 0.00044 -0.00046 2.06801 + R11 2.59469 0.00049 0.00580 -0.00230 0.00350 2.59819 + R12 2.05873 0.00007 -0.00026 0.00056 0.00030 2.05903 + R13 2.79272 -0.00003 -0.00629 0.00482 -0.00147 2.79125 + R14 2.74084 -0.00090 -0.00100 -0.00074 -0.00173 2.73912 + R15 2.56011 -0.00037 -0.00118 0.00063 -0.00055 2.55956 + R16 2.33664 -0.00090 0.00195 -0.00230 -0.00036 2.33628 + R17 1.90671 0.00011 0.00055 -0.00080 -0.00025 1.90646 + R18 1.90835 0.00020 -0.00021 0.00069 0.00049 1.90883 + R19 2.05631 0.00040 0.00067 0.00060 0.00127 2.05759 + A1 2.12693 -0.00038 -0.00146 -0.00089 -0.00234 2.12459 + A2 2.05820 0.00024 0.00206 -0.00009 0.00195 2.06015 + A3 2.09805 0.00014 -0.00057 0.00098 0.00039 2.09844 + A4 2.08389 -0.00008 -0.00390 0.00147 -0.00244 2.08145 + A5 2.17508 -0.00024 0.00212 -0.00293 -0.00081 2.17428 + A6 2.02421 0.00032 0.00178 0.00147 0.00325 2.02746 + A7 2.06791 -0.00026 -0.00301 -0.00004 -0.00305 2.06487 + A8 2.09097 0.00038 0.00499 -0.00081 0.00416 2.09513 + A9 2.12416 -0.00011 -0.00198 0.00095 -0.00103 2.12312 + A10 1.92488 0.00002 -0.00085 0.00021 -0.00064 1.92424 + A11 1.92401 -0.00009 -0.00073 -0.00065 -0.00138 1.92263 + A12 1.91316 -0.00006 0.00170 -0.00155 0.00014 1.91330 + A13 1.89310 0.00002 -0.00031 0.00038 0.00007 1.89317 + A14 1.90427 0.00005 0.00018 0.00082 0.00100 1.90527 + A15 1.90409 0.00007 0.00001 0.00084 0.00085 1.90494 + A16 2.14683 -0.00022 0.00049 -0.00083 -0.00034 2.14649 + A17 2.03217 0.00052 0.00561 0.00039 0.00600 2.03817 + A18 2.10419 -0.00031 -0.00610 0.00044 -0.00567 2.09852 + A19 2.03537 0.00034 0.00570 -0.00299 0.00266 2.03802 + A20 2.06738 0.00011 -0.00517 0.00198 -0.00319 2.06418 + A21 2.18042 -0.00045 -0.00039 0.00099 0.00055 2.18097 + A22 2.02866 -0.00089 -0.00607 0.00425 -0.00202 2.02664 + A23 2.14188 0.00033 0.00324 -0.00161 0.00143 2.14332 + A24 2.11259 0.00056 0.00339 -0.00265 0.00054 2.11313 + A25 2.14879 -0.00025 0.00557 -0.00434 0.00108 2.14988 + A26 2.07187 0.00011 -0.00671 0.00636 -0.00050 2.07138 + A27 2.05589 0.00018 0.00219 0.00032 0.00235 2.05824 + A28 2.05037 0.00019 0.00507 -0.00090 0.00414 2.05451 + A29 2.09454 0.00025 -0.00074 0.00092 0.00009 2.09463 + A30 2.13807 -0.00044 -0.00415 0.00022 -0.00403 2.13404 + D1 0.00147 0.00002 0.00385 -0.00298 0.00085 0.00233 + D2 3.13918 0.00004 -0.00027 0.00160 0.00132 3.14051 + D3 -3.13661 -0.00006 -0.00193 -0.00348 -0.00544 3.14114 + D4 0.00110 -0.00004 -0.00604 0.00110 -0.00497 -0.00387 + D5 0.00103 -0.00004 -0.00011 -0.00135 -0.00148 -0.00045 + D6 -3.11963 -0.00024 -0.00827 -0.01409 -0.02241 3.14114 + D7 3.13904 0.00004 0.00581 -0.00085 0.00495 -3.13920 + D8 0.01837 -0.00016 -0.00236 -0.01358 -0.01598 0.00239 + D9 -3.12841 -0.00005 -0.00662 0.00005 -0.00655 -3.13496 + D10 -0.00472 0.00001 -0.00722 0.00641 -0.00079 -0.00552 + D11 0.01674 -0.00007 -0.00284 -0.00412 -0.00698 0.00976 + D12 3.14042 -0.00001 -0.00343 0.00224 -0.00121 3.13921 + D13 1.06344 -0.00001 -0.00709 0.00219 -0.00491 1.05853 + D14 -1.02658 0.00002 -0.00570 0.00200 -0.00371 -1.03029 + D15 -3.12278 0.00002 -0.00633 0.00235 -0.00399 -3.12676 + D16 -2.05989 -0.00008 -0.00655 -0.00428 -0.01082 -2.07071 + D17 2.13328 -0.00005 -0.00516 -0.00447 -0.00962 2.12365 + D18 0.03708 -0.00004 -0.00578 -0.00412 -0.00990 0.02718 + D19 0.00555 -0.00001 0.00697 -0.00551 0.00147 0.00702 + D20 -3.13645 -0.00003 0.00284 -0.00446 -0.00163 -3.13808 + D21 3.12863 0.00005 0.00635 0.00104 0.00742 3.13605 + D22 -0.01336 0.00003 0.00222 0.00210 0.00431 -0.00905 + D23 -3.13770 -0.00006 -0.01712 0.00459 -0.01254 3.13295 + D24 -0.00294 -0.00001 -0.00314 0.00106 -0.00208 -0.00502 + D25 0.00431 -0.00004 -0.01282 0.00349 -0.00933 -0.00502 + D26 3.13907 0.00001 0.00116 -0.00003 0.00112 3.14019 + D27 3.13271 0.00007 0.05822 0.00840 0.06665 -3.08382 + D28 -0.01966 0.00010 0.05582 0.00667 0.06253 0.04288 + D29 -0.00155 0.00001 0.04330 0.01218 0.05543 0.05388 + D30 3.12926 0.00004 0.04090 0.01045 0.05132 -3.10260 + D31 -0.00040 0.00003 -0.00036 0.00238 0.00203 0.00163 + D32 3.11971 0.00025 0.00810 0.01546 0.02352 -3.13995 + D33 3.13374 0.00010 0.01492 -0.00148 0.01342 -3.13602 + D34 -0.02934 0.00031 0.02337 0.01160 0.03492 0.00558 + D35 -0.08889 0.00032 0.02031 0.01040 0.03070 -0.05818 + D36 -3.10420 -0.00003 0.01055 -0.01193 -0.00139 -3.10559 + D37 3.06329 0.00028 0.02263 0.01209 0.03473 3.09802 + D38 0.04798 -0.00007 0.01287 -0.01023 0.00264 0.05062 + Item Value Threshold Converged? + Maximum Force 0.000903 0.000450 NO + RMS Force 0.000301 0.000300 NO + Maximum Displacement 0.211398 0.001800 NO + RMS Displacement 0.037513 0.001200 NO + Predicted change in Energy=-2.637343D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.498779 1.782001 0.358505 + 2 6 0 -1.634908 1.049930 0.079998 + 3 7 0 -1.519019 -0.321555 -0.179604 + 4 6 0 -2.720914 -1.066646 -0.477047 + 5 6 0 -0.308652 -0.910933 -0.162196 + 6 6 0 0.852759 -0.227637 0.110924 + 7 6 0 2.103814 -1.012839 0.104484 + 8 7 0 3.230644 -0.341901 0.443110 + 9 8 0 2.137601 -2.216640 -0.175118 + 10 6 0 0.765071 1.192805 0.385960 + 11 1 0 -0.612018 2.849094 0.557345 + 12 1 0 -2.640650 1.460536 0.047426 + 13 1 0 -3.203453 -0.665946 -1.380711 + 14 1 0 -3.430579 -0.990890 0.359601 + 15 1 0 -2.469853 -2.119179 -0.640526 + 16 1 0 -0.279721 -1.979202 -0.374728 + 17 1 0 3.245775 0.647154 0.641428 + 18 1 0 4.112772 -0.833510 0.420839 + 19 1 0 1.643010 1.797157 0.608511 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.379957 0.000000 + 3 N 2.399042 1.400641 0.000000 + 4 C 3.708210 2.443277 1.445055 0.000000 + 5 C 2.749395 2.379621 1.346349 2.437701 0.000000 + 6 C 2.434460 2.796716 2.391351 3.717632 1.374906 + 7 C 3.827421 4.270089 3.699122 4.859947 2.429300 + 8 N 4.292635 5.073721 4.790354 6.065723 3.635494 + 9 O 4.819168 4.996738 4.118523 5.001881 2.772939 + 10 C 1.394713 2.423618 2.798252 4.242875 2.424679 + 11 H 1.091351 2.123948 3.379166 4.566227 3.840257 + 12 H 2.188086 1.086819 2.117887 2.582278 3.332569 + 13 H 4.041358 2.745585 2.097279 1.100005 3.150344 + 14 H 4.035391 2.732684 2.095904 1.099701 3.166243 + 15 H 4.483570 3.355524 2.085182 1.094341 2.521794 + 16 H 3.838264 3.349470 2.078876 2.608189 1.089590 + 17 H 3.922959 4.929350 4.931100 6.307890 3.963256 + 18 H 5.301998 6.057998 5.686800 6.896363 4.460372 + 19 H 2.156384 3.403295 3.886964 5.331382 3.425891 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.477066 0.000000 + 8 N 2.403693 1.354463 0.000000 + 9 O 2.385114 1.236307 2.256456 0.000000 + 10 C 1.449479 2.595443 2.904762 3.717924 0.000000 + 11 H 3.436734 4.742927 4.996154 5.810212 2.160797 + 12 H 3.880446 5.350774 6.154465 6.033475 3.432961 + 13 H 4.343955 5.522067 6.695441 5.690778 4.724961 + 14 H 4.357910 5.540314 6.693285 5.726518 4.729979 + 15 H 3.896454 4.764185 6.068661 4.631925 4.742113 + 16 H 2.141577 2.616246 3.958823 2.437143 3.425181 + 17 H 2.602541 2.085176 1.008856 3.177438 2.552820 + 18 H 3.330287 2.041605 1.010111 2.483851 3.913345 + 19 H 2.229771 2.891792 2.668991 4.119377 1.088828 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.510669 0.000000 + 13 H 4.777772 2.622641 0.000000 + 14 H 4.767480 2.594404 1.784897 0.000000 + 15 H 5.437847 3.649220 1.788275 1.787815 0.000000 + 16 H 4.928654 4.193327 3.359293 3.382884 2.210637 + 17 H 4.442766 5.971969 6.885188 6.880139 6.477993 + 18 H 5.991982 7.142184 7.536631 7.545241 6.790463 + 19 H 2.488843 4.333344 5.788962 5.794520 5.814930 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.512144 0.000000 + 18 H 4.608637 1.729945 0.000000 + 19 H 4.350235 1.972928 3.613220 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.064612 1.891549 0.014479 + 2 6 0 2.063112 0.939130 0.001074 + 3 7 0 1.715003 -0.417514 -0.010443 + 4 6 0 2.777008 -1.397463 -0.015945 + 5 6 0 0.418628 -0.780830 -0.001949 + 6 6 0 -0.613283 0.127677 0.009840 + 7 6 0 -1.984076 -0.422450 0.006729 + 8 7 0 -2.989781 0.482925 -0.051789 + 9 8 0 -2.218891 -1.635830 0.038785 + 10 6 0 -0.284911 1.539437 0.019641 + 11 1 0 1.358305 2.942599 0.023737 + 12 1 0 3.127037 1.160956 -0.004408 + 13 1 0 3.397928 -1.291061 0.885802 + 14 1 0 3.417663 -1.257055 -0.898662 + 15 1 0 2.348210 -2.404006 -0.040143 + 16 1 0 0.208376 -1.849923 -0.008220 + 17 1 0 -2.836283 1.479991 -0.042473 + 18 1 0 -3.943316 0.150761 -0.024187 + 19 1 0 -1.049887 2.314187 0.030695 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5932590 0.9629951 0.7055307 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4548381073 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.4379215241 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.064612 1.891549 0.014479 + 2 C 2 1.8500 1.000 2.063112 0.939130 0.001074 + 3 N 3 1.8900 1.000 1.715003 -0.417514 -0.010443 + 4 C 4 1.8500 1.000 2.777008 -1.397463 -0.015945 + 5 C 5 1.8500 1.000 0.418628 -0.780830 -0.001949 + 6 C 6 1.8500 1.000 -0.613283 0.127677 0.009840 + 7 C 7 1.8500 1.000 -1.984076 -0.422450 0.006729 + 8 N 8 1.8900 1.000 -2.989781 0.482925 -0.051789 + 9 O 9 2.2940 1.000 -2.218891 -1.635830 0.038785 + 10 C 10 1.8500 1.000 -0.284911 1.539437 0.019641 + 11 H 11 1.2000 1.000 1.358305 2.942599 0.023737 + 12 H 12 1.2000 1.000 3.127037 1.160956 -0.004408 + 13 H 13 1.2000 1.000 3.397928 -1.291061 0.885802 + 14 H 14 1.2000 1.000 3.417663 -1.257055 -0.898662 + 15 H 15 1.2000 1.000 2.348210 -2.404006 -0.040143 + 16 H 16 1.2000 1.000 0.208376 -1.849923 -0.008220 + 17 H 17 1.2000 1.000 -2.836283 1.479991 -0.042473 + 18 H 18 1.2000 1.000 -3.943316 0.150761 -0.024187 + 19 H 19 1.2000 1.000 -1.049887 2.314187 0.030695 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.4383023492 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15914. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.12D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000094 -0.000090 0.000101 Ang= -0.02 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5093 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7680000. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1355. + Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 893 229. + Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 227. + Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 692 382. + Error on total polarization charges = 0.03482 + SCF Done: E(UPBE1PBE) = -456.077135209 A.U. after 16 cycles + NFock= 16 Conv=0.35D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7685 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7685, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15914. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.001020785 -0.000120683 -0.000400591 + 2 6 0.000708675 0.000358603 0.000339867 + 3 7 -0.001550383 0.000330430 -0.000553146 + 4 6 -0.000122590 -0.000040171 0.000089382 + 5 6 0.002315943 -0.000541493 0.000202740 + 6 6 -0.001002238 0.000097512 -0.000461912 + 7 6 -0.000134263 -0.000635195 0.000908188 + 8 7 0.000467249 -0.000004888 -0.001015238 + 9 8 -0.000198867 0.000336276 -0.000070284 + 10 6 0.000897904 -0.000067966 0.000631991 + 11 1 -0.000065795 0.000064563 0.000085511 + 12 1 -0.000055188 0.000053596 -0.000028871 + 13 1 0.000016591 0.000053953 -0.000031049 + 14 1 -0.000030905 0.000011783 0.000077935 + 15 1 0.000078363 -0.000051536 -0.000022334 + 16 1 -0.000217926 -0.000027054 -0.000019573 + 17 1 -0.000140725 0.000080479 0.000039216 + 18 1 0.000001444 0.000115783 0.000242482 + 19 1 0.000053495 -0.000013991 -0.000014314 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002315943 RMS 0.000526331 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001430086 RMS 0.000249639 + Search for a local minimum. + Step number 7 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + DE= 3.06D-06 DEPred=-2.64D-05 R=-1.16D-01 + Trust test=-1.16D-01 RLast= 1.42D-01 DXMaxT set to 4.24D-01 + ITU= -1 1 0 1 1 1 0 + Eigenvalues --- 0.00719 0.01046 0.01390 0.01822 0.01959 + Eigenvalues --- 0.02253 0.02284 0.02323 0.02352 0.02414 + Eigenvalues --- 0.02421 0.02515 0.02594 0.04959 0.07595 + Eigenvalues --- 0.07633 0.14681 0.15858 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16007 0.16011 0.16240 0.16863 + Eigenvalues --- 0.20449 0.22885 0.23396 0.24633 0.25014 + Eigenvalues --- 0.25829 0.27673 0.33107 0.34706 0.34812 + Eigenvalues --- 0.35130 0.35651 0.35977 0.36219 0.36692 + Eigenvalues --- 0.38500 0.43097 0.44947 0.45281 0.46178 + Eigenvalues --- 0.47208 0.48265 0.53922 0.57648 0.59287 + Eigenvalues --- 0.97138 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 + RFO step: Lambda=-9.57713350D-05. + EnCoef did 100 forward-backward iterations + EnCoef did 100 forward-backward iterations + EnCoef did 4 forward-backward iterations + DidBck=T Rises=T En-DIIS coefs: 0.51931 0.28165 0.19904 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.02781572 RMS(Int)= 0.00043659 + Iteration 2 RMS(Cart)= 0.00066530 RMS(Int)= 0.00001901 + Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001901 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60774 -0.00045 -0.00259 0.00121 -0.00138 2.60637 + R2 2.63562 0.00070 0.00146 0.00098 0.00244 2.63806 + R3 2.06236 0.00009 0.00036 -0.00029 0.00007 2.06243 + R4 2.64683 0.00022 0.00172 -0.00229 -0.00056 2.64627 + R5 2.05379 0.00007 0.00013 0.00016 0.00029 2.05408 + R6 2.73076 0.00004 -0.00161 0.00153 -0.00007 2.73069 + R7 2.54423 0.00143 0.00338 -0.00009 0.00330 2.54753 + R8 2.07871 0.00004 0.00013 0.00006 0.00019 2.07890 + R9 2.07813 0.00007 0.00010 0.00006 0.00016 2.07830 + R10 2.06801 0.00007 0.00029 -0.00017 0.00012 2.06813 + R11 2.59819 -0.00060 -0.00196 0.00075 -0.00122 2.59698 + R12 2.05903 0.00002 -0.00013 0.00006 -0.00007 2.05896 + R13 2.79125 0.00005 0.00044 0.00150 0.00194 2.79319 + R14 2.73912 0.00012 0.00183 -0.00315 -0.00133 2.73779 + R15 2.55956 0.00019 0.00065 -0.00102 -0.00037 2.55919 + R16 2.33628 -0.00032 0.00061 -0.00174 -0.00113 2.33515 + R17 1.90646 0.00009 -0.00004 0.00033 0.00029 1.90675 + R18 1.90883 -0.00006 -0.00034 0.00041 0.00006 1.90890 + R19 2.05759 0.00003 -0.00090 0.00106 0.00016 2.05774 + A1 2.12459 0.00012 0.00164 -0.00192 -0.00029 2.12430 + A2 2.06015 -0.00011 -0.00130 0.00120 -0.00009 2.06006 + A3 2.09844 -0.00000 -0.00035 0.00072 0.00038 2.09882 + A4 2.08145 0.00021 0.00094 0.00080 0.00173 2.08318 + A5 2.17428 -0.00013 0.00114 -0.00295 -0.00180 2.17247 + A6 2.02746 -0.00009 -0.00208 0.00216 0.00007 2.02753 + A7 2.06487 0.00017 0.00153 -0.00046 0.00107 2.06594 + A8 2.09513 -0.00032 -0.00227 0.00104 -0.00123 2.09390 + A9 2.12312 0.00014 0.00070 -0.00053 0.00017 2.12329 + A10 1.92424 -0.00006 0.00020 0.00000 0.00021 1.92444 + A11 1.92263 0.00000 0.00077 -0.00056 0.00021 1.92284 + A12 1.91330 -0.00008 -0.00005 -0.00032 -0.00038 1.91293 + A13 1.89317 0.00004 0.00001 0.00005 0.00006 1.89323 + A14 1.90527 0.00005 -0.00050 0.00039 -0.00011 1.90516 + A15 1.90494 0.00005 -0.00043 0.00045 0.00001 1.90495 + A16 2.14649 -0.00015 0.00074 -0.00193 -0.00119 2.14529 + A17 2.03817 -0.00015 -0.00388 0.00355 -0.00032 2.03785 + A18 2.09852 0.00030 0.00314 -0.00162 0.00152 2.10004 + A19 2.03802 -0.00033 -0.00167 0.00044 -0.00121 2.03681 + A20 2.06418 0.00040 0.00110 0.00139 0.00248 2.06666 + A21 2.18097 -0.00007 0.00056 -0.00184 -0.00126 2.17971 + A22 2.02664 -0.00006 0.00266 -0.00435 -0.00169 2.02496 + A23 2.14332 -0.00021 -0.00108 0.00066 -0.00040 2.14291 + A24 2.11313 0.00028 -0.00155 0.00371 0.00216 2.11529 + A25 2.14988 -0.00028 -0.00015 -0.00176 -0.00182 2.14806 + A26 2.07138 0.00031 0.00011 0.00150 0.00170 2.07307 + A27 2.05824 -0.00002 -0.00155 0.00144 -0.00002 2.05822 + A28 2.05451 -0.00026 -0.00214 0.00065 -0.00148 2.05303 + A29 2.09463 0.00017 -0.00074 0.00208 0.00140 2.09603 + A30 2.13404 0.00009 0.00276 -0.00273 0.00008 2.13412 + D1 0.00233 -0.00002 -0.00089 0.00074 -0.00014 0.00219 + D2 3.14051 0.00000 -0.00117 0.00173 0.00056 3.14107 + D3 3.14114 0.00002 0.00289 -0.00157 0.00133 -3.14072 + D4 -0.00387 0.00005 0.00260 -0.00058 0.00203 -0.00184 + D5 -0.00045 0.00004 0.00120 -0.00096 0.00024 -0.00021 + D6 3.14114 -0.00002 0.01221 -0.00937 0.00286 -3.13918 + D7 -3.13920 -0.00000 -0.00266 0.00140 -0.00126 -3.14046 + D8 0.00239 -0.00006 0.00835 -0.00701 0.00136 0.00375 + D9 -3.13496 -0.00002 0.00367 -0.00308 0.00059 -3.13437 + D10 -0.00552 0.00004 0.00033 0.00126 0.00158 -0.00393 + D11 0.00976 -0.00004 0.00392 -0.00398 -0.00005 0.00971 + D12 3.13921 0.00002 0.00058 0.00035 0.00094 3.14015 + D13 1.05853 0.00003 0.00210 0.00039 0.00249 1.06103 + D14 -1.03029 0.00002 0.00148 0.00068 0.00216 -1.02814 + D15 -3.12676 0.00000 0.00157 0.00067 0.00224 -3.12452 + D16 -2.07071 -0.00002 0.00553 -0.00403 0.00149 -2.06921 + D17 2.12365 -0.00004 0.00491 -0.00374 0.00116 2.12481 + D18 0.02718 -0.00005 0.00500 -0.00375 0.00125 0.02843 + D19 0.00702 -0.00008 -0.00013 -0.00312 -0.00325 0.00377 + D20 -3.13808 -0.00001 0.00135 -0.00266 -0.00130 -3.13938 + D21 3.13605 -0.00003 -0.00358 0.00137 -0.00222 3.13383 + D22 -0.00905 0.00005 -0.00209 0.00182 -0.00027 -0.00932 + D23 3.13295 0.00012 0.00640 -0.00146 0.00495 3.13790 + D24 -0.00502 0.00010 0.00045 0.00283 0.00329 -0.00174 + D25 -0.00502 0.00004 0.00487 -0.00194 0.00294 -0.00208 + D26 3.14019 0.00002 -0.00108 0.00235 0.00128 3.14147 + D27 -3.08382 -0.00058 -0.03043 -0.02638 -0.05682 -3.14064 + D28 0.04288 -0.00017 -0.02437 -0.02473 -0.04911 -0.00624 + D29 0.05388 -0.00056 -0.02404 -0.03099 -0.05502 -0.00114 + D30 -3.10260 -0.00015 -0.01798 -0.02934 -0.04732 3.13326 + D31 0.00163 -0.00008 -0.00096 -0.00075 -0.00172 -0.00008 + D32 -3.13995 -0.00002 -0.01229 0.00787 -0.00440 3.13883 + D33 -3.13602 -0.00010 -0.00746 0.00392 -0.00353 -3.13955 + D34 0.00558 -0.00004 -0.01879 0.01254 -0.00622 -0.00064 + D35 -0.05818 0.00025 -0.01388 0.01099 -0.00289 -0.06107 + D36 -3.10559 0.00003 0.00316 -0.00424 -0.00107 -3.10666 + D37 3.09802 -0.00016 -0.01982 0.00940 -0.01043 3.08759 + D38 0.05062 -0.00038 -0.00279 -0.00583 -0.00862 0.04200 + Item Value Threshold Converged? + Maximum Force 0.001430 0.000450 NO + RMS Force 0.000250 0.000300 YES + Maximum Displacement 0.151314 0.001800 NO + RMS Displacement 0.027832 0.001200 NO + Predicted change in Energy=-4.831512D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.499967 1.779000 0.371599 + 2 6 0 -1.633845 1.049259 0.081649 + 3 7 0 -1.519616 -0.321538 -0.180710 + 4 6 0 -2.720093 -1.063608 -0.490968 + 5 6 0 -0.309006 -0.913989 -0.152746 + 6 6 0 0.849914 -0.231791 0.130286 + 7 6 0 2.101134 -1.018682 0.128394 + 8 7 0 3.234570 -0.333114 0.410102 + 9 8 0 2.128319 -2.231590 -0.106333 + 10 6 0 0.763953 1.187421 0.408498 + 11 1 0 -0.614027 2.845488 0.573410 + 12 1 0 -2.638191 1.462994 0.041327 + 13 1 0 -3.192552 -0.661375 -1.399387 + 14 1 0 -3.438235 -0.987073 0.338456 + 15 1 0 -2.469381 -2.116567 -0.652664 + 16 1 0 -0.280414 -1.981943 -0.366712 + 17 1 0 3.251584 0.664350 0.561357 + 18 1 0 4.117351 -0.823716 0.390064 + 19 1 0 1.641400 1.788274 0.642575 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.379229 0.000000 + 3 N 2.399372 1.400344 0.000000 + 4 C 3.708558 2.443774 1.445017 0.000000 + 5 C 2.750198 2.380017 1.348093 2.439287 0.000000 + 6 C 2.433863 2.795088 2.391536 3.717906 1.374262 + 7 C 3.827780 4.269501 3.700187 4.861055 2.428740 + 8 N 4.290603 5.071519 4.790770 6.066594 3.634714 + 9 O 4.818831 4.995316 4.118405 5.001921 2.771061 + 10 C 1.396002 2.423913 2.799788 4.244378 2.425316 + 11 H 1.091391 2.123275 3.379178 4.566119 3.841094 + 12 H 2.186536 1.086974 2.117797 2.583363 3.333588 + 13 H 4.042503 2.747599 2.097469 1.100106 3.151629 + 14 H 4.035552 2.732841 2.096085 1.099787 3.168390 + 15 H 4.483653 3.355561 2.084928 1.094406 2.522564 + 16 H 3.839009 3.349774 2.080183 2.609753 1.089552 + 17 H 3.918238 4.923992 4.928183 6.305089 3.959659 + 18 H 5.300386 6.056353 5.688001 6.898145 4.460429 + 19 H 2.158464 3.404117 3.888589 5.332989 3.426199 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478091 0.000000 + 8 N 2.403154 1.354267 0.000000 + 9 O 2.385268 1.235711 2.257146 0.000000 + 10 C 1.448777 2.594880 2.901031 3.717013 0.000000 + 11 H 3.436441 4.743622 4.994185 5.810269 2.162223 + 12 H 3.879057 5.350467 6.152343 6.032525 3.432978 + 13 H 4.343498 5.521313 6.685051 5.696422 4.726566 + 14 H 4.359130 5.543441 6.705157 5.721292 4.731989 + 15 H 3.896551 4.764977 6.070027 4.631473 4.743084 + 16 H 2.141887 2.616252 3.959443 2.435593 3.425861 + 17 H 2.599406 2.084128 1.009011 3.177106 2.546621 + 18 H 3.330766 2.042452 1.010145 2.486920 3.910280 + 19 H 2.229249 2.890456 2.663179 4.117919 1.088912 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.508315 0.000000 + 13 H 4.778996 2.626007 0.000000 + 14 H 4.766537 2.594452 1.785087 0.000000 + 15 H 5.437608 3.650120 1.788339 1.787947 0.000000 + 16 H 4.929423 4.194424 3.360188 3.385094 2.211666 + 17 H 4.438520 5.966382 6.865053 6.894242 6.475862 + 18 H 5.990209 7.140588 7.527494 7.557528 6.792921 + 19 H 2.491874 4.333844 5.791155 5.796355 5.815835 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.509899 0.000000 + 18 H 4.610264 1.730096 0.000000 + 19 H 4.350467 1.965323 3.607850 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.063475 1.891932 -0.002965 + 2 6 0 2.061525 0.940002 -0.002527 + 3 7 0 1.715929 -0.417027 -0.003192 + 4 6 0 2.778579 -1.396188 0.006472 + 5 6 0 0.418032 -0.781452 0.000342 + 6 6 0 -0.612820 0.127361 0.000324 + 7 6 0 -1.984250 -0.423939 -0.000424 + 8 7 0 -2.989419 0.483626 -0.001593 + 9 8 0 -2.217503 -1.637416 -0.007490 + 10 6 0 -0.287193 1.539068 -0.001463 + 11 1 0 1.357199 2.943056 -0.003271 + 12 1 0 3.125211 1.163792 -0.004109 + 13 1 0 3.393033 -1.282659 0.911895 + 14 1 0 3.425530 -1.262398 -0.872782 + 15 1 0 2.350237 -2.403099 -0.012955 + 16 1 0 0.208716 -1.850708 0.001781 + 17 1 0 -2.832594 1.479057 0.049655 + 18 1 0 -3.943368 0.152792 0.028785 + 19 1 0 -1.053600 2.312594 -0.004126 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5931438 0.9632650 0.7055206 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4566274784 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.4397096957 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.063475 1.891932 -0.002965 + 2 C 2 1.8500 1.000 2.061525 0.940002 -0.002527 + 3 N 3 1.8900 1.000 1.715929 -0.417027 -0.003192 + 4 C 4 1.8500 1.000 2.778579 -1.396188 0.006472 + 5 C 5 1.8500 1.000 0.418032 -0.781452 0.000342 + 6 C 6 1.8500 1.000 -0.612820 0.127361 0.000324 + 7 C 7 1.8500 1.000 -1.984250 -0.423939 -0.000424 + 8 N 8 1.8900 1.000 -2.989419 0.483626 -0.001593 + 9 O 9 2.2940 1.000 -2.217503 -1.637416 -0.007490 + 10 C 10 1.8500 1.000 -0.287193 1.539068 -0.001463 + 11 H 11 1.2000 1.000 1.357199 2.943056 -0.003271 + 12 H 12 1.2000 1.000 3.125211 1.163792 -0.004109 + 13 H 13 1.2000 1.000 3.393033 -1.282659 0.911895 + 14 H 14 1.2000 1.000 3.425530 -1.262398 -0.872782 + 15 H 15 1.2000 1.000 2.350237 -2.403099 -0.012955 + 16 H 16 1.2000 1.000 0.208716 -1.850708 0.001781 + 17 H 17 1.2000 1.000 -2.832594 1.479057 0.049655 + 18 H 18 1.2000 1.000 -3.943368 0.152792 0.028785 + 19 H 19 1.2000 1.000 -1.053600 2.312594 -0.004126 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.4400916120 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6819 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.11D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000104 0.000039 -0.000221 Ang= 0.03 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7699212. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 68. + Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 817 380. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. + Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1038 51. + Error on total polarization charges = 0.03484 + SCF Done: E(UPBE1PBE) = -456.077180343 A.U. after 15 cycles + NFock= 15 Conv=0.65D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6819 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000238407 -0.000252024 -0.000268396 + 2 6 0.000305421 0.000507883 0.000246077 + 3 7 -0.000615972 -0.000223371 -0.000367024 + 4 6 -0.000035225 0.000021124 0.000045443 + 5 6 0.000994623 0.000020794 0.000232421 + 6 6 -0.000401434 -0.000511005 -0.000067662 + 7 6 -0.000346775 0.000302688 0.000090330 + 8 7 0.000447436 -0.000133474 -0.000444611 + 9 8 0.000039603 -0.000146796 -0.000027707 + 10 6 0.000247800 0.000391899 0.000279913 + 11 1 -0.000042697 0.000036550 0.000060516 + 12 1 -0.000027344 -0.000040314 -0.000026431 + 13 1 0.000014909 0.000035106 0.000001353 + 14 1 -0.000001236 -0.000002160 0.000037303 + 15 1 0.000042396 -0.000025293 -0.000024722 + 16 1 -0.000159408 -0.000010213 -0.000010827 + 17 1 -0.000040690 -0.000121611 0.000192475 + 18 1 -0.000060735 0.000079366 0.000199821 + 19 1 -0.000122269 0.000070851 -0.000148270 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000994623 RMS 0.000257596 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000461510 RMS 0.000131661 + Search for a local minimum. + Step number 8 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 + DE= -4.51D-05 DEPred=-4.83D-05 R= 9.34D-01 + TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.1352D-01 3.1956D-01 + Trust test= 9.34D-01 RLast= 1.07D-01 DXMaxT set to 4.24D-01 + ITU= 1 -1 1 0 1 1 1 0 + Eigenvalues --- 0.00807 0.00960 0.01270 0.01811 0.01963 + Eigenvalues --- 0.02252 0.02289 0.02339 0.02343 0.02419 + Eigenvalues --- 0.02422 0.02505 0.02580 0.05048 0.07595 + Eigenvalues --- 0.07635 0.15218 0.15909 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16003 0.16010 0.16385 0.16968 + Eigenvalues --- 0.20781 0.23167 0.23778 0.24815 0.25018 + Eigenvalues --- 0.25959 0.28305 0.34324 0.34722 0.34822 + Eigenvalues --- 0.35154 0.35650 0.35980 0.36276 0.37408 + Eigenvalues --- 0.38870 0.44304 0.45183 0.45790 0.46203 + Eigenvalues --- 0.47591 0.50890 0.54015 0.57873 0.64363 + Eigenvalues --- 0.97398 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 + RFO step: Lambda=-8.35566891D-06. + DidBck=F Rises=F RFO-DIIS coefs: 0.98722 0.12840 -0.17726 -0.03753 0.01785 + RFO-DIIS coefs: 0.08132 + Iteration 1 RMS(Cart)= 0.00135082 RMS(Int)= 0.00000732 + Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000696 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000696 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60637 -0.00027 0.00020 -0.00059 -0.00039 2.60598 + R2 2.63806 0.00010 0.00075 -0.00046 0.00029 2.63835 + R3 2.06243 0.00005 -0.00007 0.00016 0.00009 2.06252 + R4 2.64627 0.00027 -0.00088 0.00115 0.00027 2.64654 + R5 2.05408 0.00001 0.00011 -0.00007 0.00004 2.05413 + R6 2.73069 -0.00004 0.00057 -0.00060 -0.00003 2.73065 + R7 2.54753 0.00046 0.00048 0.00024 0.00072 2.54825 + R8 2.07890 0.00000 0.00011 -0.00010 0.00000 2.07890 + R9 2.07830 0.00003 0.00008 -0.00002 0.00006 2.07836 + R10 2.06813 0.00004 -0.00002 0.00010 0.00008 2.06820 + R11 2.59698 -0.00034 -0.00002 -0.00046 -0.00049 2.59649 + R12 2.05896 0.00001 0.00005 -0.00004 0.00001 2.05896 + R13 2.79319 0.00004 0.00090 -0.00088 0.00002 2.79321 + R14 2.73779 0.00045 -0.00132 0.00181 0.00049 2.73828 + R15 2.55919 0.00019 -0.00038 0.00054 0.00016 2.55935 + R16 2.33515 0.00015 -0.00084 0.00087 0.00004 2.33519 + R17 1.90675 -0.00009 0.00010 -0.00014 -0.00004 1.90671 + R18 1.90890 -0.00010 0.00021 -0.00036 -0.00015 1.90875 + R19 2.05774 -0.00009 0.00041 -0.00051 -0.00009 2.05765 + A1 2.12430 0.00013 -0.00069 0.00097 0.00029 2.12459 + A2 2.06006 -0.00010 0.00039 -0.00068 -0.00029 2.05977 + A3 2.09882 -0.00003 0.00030 -0.00029 0.00000 2.09883 + A4 2.08318 0.00005 0.00051 -0.00029 0.00023 2.08341 + A5 2.17247 0.00003 -0.00127 0.00127 0.00001 2.17248 + A6 2.02753 -0.00008 0.00075 -0.00098 -0.00023 2.02730 + A7 2.06594 0.00008 -0.00003 0.00029 0.00025 2.06620 + A8 2.09390 -0.00016 0.00014 -0.00057 -0.00043 2.09346 + A9 2.12329 0.00008 -0.00009 0.00029 0.00020 2.12349 + A10 1.92444 -0.00004 0.00018 -0.00037 -0.00020 1.92424 + A11 1.92284 -0.00001 -0.00018 0.00017 -0.00001 1.92282 + A12 1.91293 -0.00004 -0.00023 0.00003 -0.00020 1.91272 + A13 1.89323 0.00003 -0.00000 0.00016 0.00016 1.89339 + A14 1.90516 0.00003 0.00012 -0.00001 0.00010 1.90526 + A15 1.90495 0.00003 0.00012 0.00004 0.00016 1.90511 + A16 2.14529 0.00007 -0.00080 0.00090 0.00010 2.14539 + A17 2.03785 -0.00020 0.00114 -0.00186 -0.00072 2.03713 + A18 2.10004 0.00013 -0.00034 0.00096 0.00062 2.10066 + A19 2.03681 -0.00026 0.00007 -0.00076 -0.00069 2.03612 + A20 2.06666 0.00002 0.00086 -0.00056 0.00031 2.06697 + A21 2.17971 0.00024 -0.00094 0.00132 0.00038 2.18010 + A22 2.02496 0.00040 -0.00150 0.00201 0.00051 2.02547 + A23 2.14291 -0.00016 0.00021 -0.00055 -0.00034 2.14257 + A24 2.11529 -0.00025 0.00128 -0.00145 -0.00017 2.11512 + A25 2.14806 -0.00006 -0.00108 0.00088 -0.00023 2.14783 + A26 2.07307 0.00013 0.00097 -0.00008 0.00085 2.07393 + A27 2.05822 -0.00004 0.00049 -0.00035 0.00011 2.05834 + A28 2.05303 -0.00012 -0.00003 -0.00045 -0.00049 2.05255 + A29 2.09603 -0.00006 0.00099 -0.00103 -0.00005 2.09598 + A30 2.13412 0.00018 -0.00094 0.00148 0.00054 2.13466 + D1 0.00219 -0.00004 0.00013 -0.00133 -0.00120 0.00099 + D2 3.14107 -0.00001 0.00084 -0.00114 -0.00030 3.14077 + D3 -3.14072 -0.00001 -0.00077 0.00064 -0.00014 -3.14086 + D4 -0.00184 0.00002 -0.00007 0.00082 0.00075 -0.00108 + D5 -0.00021 0.00001 -0.00080 0.00125 0.00046 0.00025 + D6 -3.13918 -0.00005 -0.00333 0.00162 -0.00173 -3.14091 + D7 -3.14046 -0.00002 0.00012 -0.00076 -0.00063 -3.14109 + D8 0.00375 -0.00008 -0.00241 -0.00039 -0.00281 0.00094 + D9 -3.13437 0.00001 -0.00048 0.00033 -0.00015 -3.13452 + D10 -0.00393 0.00005 0.00093 0.00061 0.00154 -0.00240 + D11 0.00971 -0.00002 -0.00113 0.00016 -0.00097 0.00874 + D12 3.14015 0.00002 0.00028 0.00044 0.00072 3.14086 + D13 1.06103 0.00000 0.00067 -0.00126 -0.00060 1.06043 + D14 -1.02814 -0.00000 0.00067 -0.00133 -0.00066 -1.02879 + D15 -3.12452 -0.00001 0.00078 -0.00150 -0.00072 -3.12524 + D16 -2.06921 -0.00003 -0.00077 -0.00154 -0.00231 -2.07152 + D17 2.12481 -0.00004 -0.00076 -0.00161 -0.00237 2.12244 + D18 0.02843 -0.00005 -0.00066 -0.00177 -0.00243 0.02600 + D19 0.00377 -0.00002 -0.00131 0.00015 -0.00116 0.00261 + D20 -3.13938 -0.00002 -0.00124 0.00045 -0.00079 -3.14016 + D21 3.13383 0.00002 0.00015 0.00044 0.00058 3.13441 + D22 -0.00932 0.00002 0.00022 0.00074 0.00096 -0.00836 + D23 3.13790 0.00002 0.00030 0.00075 0.00103 3.13893 + D24 -0.00174 -0.00000 0.00061 -0.00020 0.00041 -0.00133 + D25 -0.00208 0.00002 0.00022 0.00044 0.00064 -0.00144 + D26 3.14147 -0.00001 0.00053 -0.00052 0.00002 3.14149 + D27 -3.14064 0.00005 -0.00272 -0.00066 -0.00339 3.13916 + D28 -0.00624 0.00002 -0.00295 -0.00044 -0.00339 -0.00963 + D29 -0.00114 0.00008 -0.00308 0.00036 -0.00272 -0.00386 + D30 3.13326 0.00005 -0.00332 0.00058 -0.00272 3.13054 + D31 -0.00008 0.00001 0.00044 -0.00048 -0.00004 -0.00012 + D32 3.13883 0.00007 0.00307 -0.00086 0.00220 3.14102 + D33 -3.13955 -0.00002 0.00080 -0.00152 -0.00072 -3.14027 + D34 -0.00064 0.00005 0.00342 -0.00190 0.00152 0.00088 + D35 -0.06107 0.00016 0.00199 0.00303 0.00502 -0.05605 + D36 -3.10666 -0.00016 -0.00208 -0.00259 -0.00468 -3.11134 + D37 3.08759 0.00018 0.00221 0.00281 0.00503 3.09262 + D38 0.04200 -0.00013 -0.00186 -0.00282 -0.00467 0.03733 + Item Value Threshold Converged? + Maximum Force 0.000462 0.000450 NO + RMS Force 0.000132 0.000300 YES + Maximum Displacement 0.005968 0.001800 NO + RMS Displacement 0.001351 0.001200 NO + Predicted change in Energy=-2.704177D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.500392 1.779212 0.371839 + 2 6 0 -1.633943 1.049355 0.081875 + 3 7 0 -1.519628 -0.321405 -0.181400 + 4 6 0 -2.719941 -1.063770 -0.491513 + 5 6 0 -0.308558 -0.913728 -0.152366 + 6 6 0 0.849858 -0.231402 0.131171 + 7 6 0 2.100836 -1.018701 0.128840 + 8 7 0 3.235425 -0.333400 0.406944 + 9 8 0 2.126803 -2.232162 -0.103248 + 10 6 0 0.763875 1.188058 0.409453 + 11 1 0 -0.615058 2.845590 0.574152 + 12 1 0 -2.638372 1.462925 0.041347 + 13 1 0 -3.193162 -0.660667 -1.399152 + 14 1 0 -3.437465 -0.988540 0.338611 + 15 1 0 -2.468559 -2.116394 -0.654618 + 16 1 0 -0.280296 -1.981684 -0.366388 + 17 1 0 3.252660 0.663749 0.560093 + 18 1 0 4.117680 -0.824919 0.390560 + 19 1 0 1.641138 1.789682 0.642001 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.379024 0.000000 + 3 N 2.399481 1.400488 0.000000 + 4 C 3.708681 2.444067 1.445000 0.000000 + 5 C 2.750185 2.380170 1.348473 2.439734 0.000000 + 6 C 2.433858 2.795002 2.391708 3.718069 1.374005 + 7 C 3.828022 4.269384 3.700031 4.860736 2.428019 + 8 N 4.291933 5.072320 4.791328 6.066881 3.634477 + 9 O 4.818608 4.994581 4.117470 5.000681 2.769777 + 10 C 1.396155 2.424062 2.800353 4.244931 2.425543 + 11 H 1.091440 2.122951 3.379196 4.566100 3.841125 + 12 H 2.186372 1.086996 2.117792 2.583560 3.333773 + 13 H 4.042329 2.747505 2.097316 1.100109 3.152690 + 14 H 4.035833 2.733426 2.096086 1.099821 3.168077 + 15 H 4.483641 3.355738 2.084800 1.094447 2.522750 + 16 H 3.838979 3.349702 2.080070 2.609615 1.089557 + 17 H 3.919833 4.925065 4.929003 6.305724 3.959584 + 18 H 5.301739 6.057174 5.688577 6.898417 4.460295 + 19 H 2.158529 3.404112 3.889103 5.333484 3.426479 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478104 0.000000 + 8 N 2.403619 1.354352 0.000000 + 9 O 2.385075 1.235730 2.257130 0.000000 + 10 C 1.449034 2.595379 2.902309 3.717303 0.000000 + 11 H 3.436581 4.744167 4.996014 5.810356 2.162405 + 12 H 3.878990 5.350348 6.153206 6.031706 3.433124 + 13 H 4.344211 5.521718 6.685493 5.696577 4.727259 + 14 H 4.358604 5.542354 6.705321 5.718646 4.732215 + 15 H 3.896479 4.764253 6.069713 4.629769 4.743446 + 16 H 2.142032 2.615794 3.959189 2.434360 3.426294 + 17 H 2.599755 2.084062 1.008989 3.177086 2.547870 + 18 H 3.331397 2.042965 1.010066 2.487523 3.911578 + 19 H 2.229764 2.891655 2.665423 4.119040 1.088862 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507876 0.000000 + 13 H 4.778534 2.625352 0.000000 + 14 H 4.766761 2.595496 1.785218 0.000000 + 15 H 5.437520 3.650306 1.788441 1.788110 0.000000 + 16 H 4.929428 4.194295 3.361023 3.383944 2.211271 + 17 H 4.440706 5.967582 6.865955 6.894699 6.475883 + 18 H 5.992091 7.141458 7.528510 7.557095 6.792558 + 19 H 2.491980 4.333793 5.791457 5.796789 5.816207 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.509818 0.000000 + 18 H 4.610127 1.730068 0.000000 + 19 H 4.351087 1.967596 3.610072 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.063964 1.891990 -0.003740 + 2 6 0 2.061600 0.939924 -0.003011 + 3 7 0 1.715902 -0.417227 -0.002297 + 4 6 0 2.778250 -1.396690 0.007453 + 5 6 0 0.417460 -0.781123 0.000473 + 6 6 0 -0.612848 0.127918 -0.000316 + 7 6 0 -1.984123 -0.423805 -0.000485 + 8 7 0 -2.990095 0.482995 0.001696 + 9 8 0 -2.216603 -1.637432 -0.009958 + 10 6 0 -0.287052 1.539850 -0.002613 + 11 1 0 1.358298 2.942993 -0.004994 + 12 1 0 3.125372 1.163416 -0.004570 + 13 1 0 3.393606 -1.282029 0.912123 + 14 1 0 3.424252 -1.264246 -0.872743 + 15 1 0 2.349356 -2.403446 -0.010096 + 16 1 0 0.208389 -1.850431 0.002293 + 17 1 0 -2.833626 1.478571 0.050725 + 18 1 0 -3.944034 0.152059 0.028439 + 19 1 0 -1.052947 2.313816 -0.003872 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5925660 0.9633030 0.7055009 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4394474273 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.4225305372 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.063964 1.891990 -0.003740 + 2 C 2 1.8500 1.000 2.061600 0.939924 -0.003011 + 3 N 3 1.8900 1.000 1.715902 -0.417227 -0.002297 + 4 C 4 1.8500 1.000 2.778250 -1.396690 0.007453 + 5 C 5 1.8500 1.000 0.417460 -0.781123 0.000473 + 6 C 6 1.8500 1.000 -0.612848 0.127918 -0.000316 + 7 C 7 1.8500 1.000 -1.984123 -0.423805 -0.000485 + 8 N 8 1.8900 1.000 -2.990095 0.482995 0.001696 + 9 O 9 2.2940 1.000 -2.216603 -1.637432 -0.009958 + 10 C 10 1.8500 1.000 -0.287052 1.539850 -0.002613 + 11 H 11 1.2000 1.000 1.358298 2.942993 -0.004994 + 12 H 12 1.2000 1.000 3.125372 1.163416 -0.004570 + 13 H 13 1.2000 1.000 3.393606 -1.282029 0.912123 + 14 H 14 1.2000 1.000 3.424252 -1.264246 -0.872743 + 15 H 15 1.2000 1.000 2.349356 -2.403446 -0.010096 + 16 H 16 1.2000 1.000 0.208389 -1.850431 0.002293 + 17 H 17 1.2000 1.000 -2.833626 1.478571 0.050725 + 18 H 18 1.2000 1.000 -3.944034 0.152059 0.028439 + 19 H 19 1.2000 1.000 -1.052947 2.313816 -0.003872 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.4229141989 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15913. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.11D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000019 -0.000005 0.000013 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7680000. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1094. + Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 815 379. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 238. + Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 918 222. + Error on total polarization charges = 0.03484 + SCF Done: E(UPBE1PBE) = -456.077184986 A.U. after 11 cycles + NFock= 11 Conv=0.98D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15913. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000127580 -0.000165222 -0.000128456 + 2 6 0.000176719 0.000300450 0.000126173 + 3 7 -0.000332313 -0.000141987 -0.000220036 + 4 6 0.000023468 0.000038810 0.000043198 + 5 6 0.000463204 0.000032916 0.000150587 + 6 6 -0.000211698 -0.000261773 -0.000043872 + 7 6 -0.000140842 0.000188227 0.000206426 + 8 7 0.000187623 -0.000055974 -0.000406400 + 9 8 0.000067647 -0.000106119 -0.000071435 + 10 6 0.000139849 0.000220869 0.000097861 + 11 1 -0.000018851 0.000016854 0.000024473 + 12 1 -0.000014714 -0.000028228 -0.000020309 + 13 1 -0.000001084 0.000015610 0.000009904 + 14 1 -0.000004401 -0.000015961 0.000016441 + 15 1 0.000012894 -0.000005438 -0.000023226 + 16 1 -0.000085163 0.000003450 -0.000005984 + 17 1 -0.000035423 -0.000080238 0.000187244 + 18 1 -0.000035276 0.000019127 0.000151889 + 19 1 -0.000064060 0.000024627 -0.000094479 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000463204 RMS 0.000146712 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000224182 RMS 0.000069538 + Search for a local minimum. + Step number 9 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 + DE= -4.64D-06 DEPred=-2.70D-06 R= 1.72D+00 + TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 7.1352D-01 4.0869D-02 + Trust test= 1.72D+00 RLast= 1.36D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 -1 1 0 1 1 1 0 + Eigenvalues --- 0.00500 0.00976 0.01203 0.01701 0.01947 + Eigenvalues --- 0.02066 0.02272 0.02329 0.02341 0.02411 + Eigenvalues --- 0.02422 0.02445 0.02528 0.05148 0.07591 + Eigenvalues --- 0.07636 0.14837 0.15724 0.15993 0.16001 + Eigenvalues --- 0.16003 0.16009 0.16019 0.16222 0.16638 + Eigenvalues --- 0.20730 0.22084 0.23338 0.24632 0.25033 + Eigenvalues --- 0.25836 0.29319 0.34598 0.34738 0.34892 + Eigenvalues --- 0.35151 0.35655 0.35967 0.36232 0.37342 + Eigenvalues --- 0.38438 0.44277 0.44796 0.46039 0.46318 + Eigenvalues --- 0.46617 0.48610 0.53982 0.56413 0.58745 + Eigenvalues --- 0.97212 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 + RFO step: Lambda=-1.62499076D-05. + DidBck=F Rises=F RFO-DIIS coefs: 2.93160 -2.00000 0.16677 -0.18433 0.06907 + RFO-DIIS coefs: -0.02437 0.04125 + Iteration 1 RMS(Cart)= 0.00609554 RMS(Int)= 0.00007875 + Iteration 2 RMS(Cart)= 0.00005804 RMS(Int)= 0.00004928 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004928 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60598 -0.00016 -0.00037 -0.00016 -0.00054 2.60544 + R2 2.63835 0.00004 0.00032 -0.00009 0.00023 2.63858 + R3 2.06252 0.00002 0.00015 -0.00003 0.00012 2.06264 + R4 2.64654 0.00014 0.00032 0.00003 0.00035 2.64689 + R5 2.05413 0.00000 0.00006 -0.00002 0.00004 2.05417 + R6 2.73065 -0.00005 0.00021 -0.00019 0.00002 2.73067 + R7 2.54825 0.00022 0.00089 0.00006 0.00094 2.54919 + R8 2.07890 -0.00000 0.00001 -0.00012 -0.00011 2.07879 + R9 2.07836 0.00002 0.00013 -0.00002 0.00011 2.07847 + R10 2.06820 0.00001 0.00012 -0.00006 0.00007 2.06827 + R11 2.59649 -0.00015 -0.00072 0.00014 -0.00058 2.59591 + R12 2.05896 -0.00000 0.00006 -0.00009 -0.00003 2.05893 + R13 2.79321 0.00005 -0.00001 0.00020 0.00019 2.79340 + R14 2.73828 0.00021 0.00078 -0.00002 0.00076 2.73903 + R15 2.55935 0.00003 0.00029 -0.00033 -0.00004 2.55932 + R16 2.33519 0.00012 -0.00001 0.00016 0.00014 2.33533 + R17 1.90671 -0.00005 -0.00013 0.00004 -0.00009 1.90662 + R18 1.90875 -0.00004 -0.00023 -0.00006 -0.00028 1.90847 + R19 2.05765 -0.00006 -0.00006 -0.00013 -0.00019 2.05746 + A1 2.12459 0.00008 0.00036 0.00012 0.00049 2.12508 + A2 2.05977 -0.00006 -0.00041 -0.00009 -0.00050 2.05927 + A3 2.09883 -0.00002 0.00005 -0.00003 0.00001 2.09884 + A4 2.08341 0.00002 0.00027 -0.00002 0.00025 2.08366 + A5 2.17248 0.00003 -0.00009 0.00016 0.00007 2.17255 + A6 2.02730 -0.00005 -0.00018 -0.00015 -0.00032 2.02697 + A7 2.06620 0.00004 0.00024 0.00008 0.00031 2.06651 + A8 2.09346 -0.00009 -0.00053 -0.00007 -0.00061 2.09285 + A9 2.12349 0.00004 0.00033 0.00000 0.00033 2.12382 + A10 1.92424 -0.00001 -0.00041 -0.00007 -0.00048 1.92376 + A11 1.92282 0.00001 -0.00015 0.00027 0.00012 1.92294 + A12 1.91272 -0.00001 -0.00042 0.00008 -0.00034 1.91238 + A13 1.89339 0.00000 0.00031 -0.00006 0.00026 1.89365 + A14 1.90526 0.00001 0.00030 -0.00014 0.00016 1.90542 + A15 1.90511 0.00000 0.00039 -0.00009 0.00030 1.90541 + A16 2.14539 0.00005 0.00017 0.00006 0.00023 2.14563 + A17 2.03713 -0.00011 -0.00092 -0.00017 -0.00109 2.03604 + A18 2.10066 0.00006 0.00075 0.00011 0.00086 2.10152 + A19 2.03612 -0.00006 -0.00116 0.00071 -0.00045 2.03567 + A20 2.06697 -0.00001 0.00038 -0.00011 0.00028 2.06725 + A21 2.18010 0.00006 0.00078 -0.00060 0.00018 2.18027 + A22 2.02547 0.00016 0.00096 -0.00068 0.00029 2.02576 + A23 2.14257 -0.00001 -0.00059 0.00064 0.00005 2.14262 + A24 2.11512 -0.00015 -0.00036 0.00004 -0.00032 2.11481 + A25 2.14783 -0.00003 -0.00048 0.00038 -0.00037 2.14746 + A26 2.07393 0.00006 0.00176 0.00039 0.00188 2.07581 + A27 2.05834 -0.00002 0.00040 0.00056 0.00070 2.05903 + A28 2.05255 -0.00005 -0.00064 0.00001 -0.00064 2.05191 + A29 2.09598 -0.00003 -0.00006 0.00021 0.00013 2.09611 + A30 2.13466 0.00008 0.00072 -0.00022 0.00048 2.13514 + D1 0.00099 -0.00002 -0.00235 -0.00028 -0.00263 -0.00164 + D2 3.14077 -0.00001 -0.00044 0.00000 -0.00043 3.14033 + D3 -3.14086 -0.00001 -0.00088 -0.00029 -0.00117 3.14116 + D4 -0.00108 0.00001 0.00104 -0.00001 0.00103 -0.00006 + D5 0.00025 0.00000 0.00065 -0.00010 0.00055 0.00080 + D6 -3.14091 -0.00003 -0.00558 -0.00119 -0.00677 3.13550 + D7 -3.14109 -0.00001 -0.00086 -0.00008 -0.00094 3.14116 + D8 0.00094 -0.00004 -0.00709 -0.00118 -0.00827 -0.00732 + D9 -3.13452 0.00000 -0.00074 -0.00129 -0.00203 -3.13655 + D10 -0.00240 0.00003 0.00308 0.00071 0.00378 0.00139 + D11 0.00874 -0.00001 -0.00251 -0.00155 -0.00405 0.00469 + D12 3.14086 0.00001 0.00132 0.00045 0.00177 -3.14055 + D13 1.06043 -0.00000 -0.00150 -0.00277 -0.00427 1.05616 + D14 -1.02879 -0.00001 -0.00153 -0.00282 -0.00436 -1.03315 + D15 -3.12524 -0.00001 -0.00165 -0.00293 -0.00458 -3.12982 + D16 -2.07152 -0.00003 -0.00538 -0.00480 -0.01019 -2.08171 + D17 2.12244 -0.00004 -0.00542 -0.00486 -0.01028 2.11217 + D18 0.02600 -0.00004 -0.00554 -0.00497 -0.01050 0.01549 + D19 0.00261 -0.00001 -0.00213 -0.00078 -0.00291 -0.00030 + D20 -3.14016 -0.00001 -0.00175 -0.00052 -0.00227 3.14075 + D21 3.13441 0.00002 0.00182 0.00129 0.00310 3.13752 + D22 -0.00836 0.00001 0.00220 0.00154 0.00374 -0.00462 + D23 3.13893 0.00000 0.00105 -0.00043 0.00062 3.13955 + D24 -0.00133 -0.00001 0.00040 0.00039 0.00079 -0.00054 + D25 -0.00144 0.00001 0.00065 -0.00069 -0.00004 -0.00148 + D26 3.14149 -0.00001 0.00000 0.00013 0.00013 -3.14157 + D27 3.13916 0.00006 0.00051 -0.00010 0.00041 3.13957 + D28 -0.00963 0.00007 0.00264 0.00116 0.00380 -0.00583 + D29 -0.00386 0.00007 0.00120 -0.00098 0.00023 -0.00363 + D30 3.13054 0.00009 0.00333 0.00028 0.00362 3.13415 + D31 -0.00012 0.00002 0.00036 0.00006 0.00042 0.00029 + D32 3.14102 0.00005 0.00674 0.00118 0.00792 -3.13425 + D33 -3.14027 0.00000 -0.00035 0.00095 0.00060 -3.13966 + D34 0.00088 0.00003 0.00603 0.00207 0.00810 0.00898 + D35 -0.05605 0.00016 0.01350 0.01223 0.02573 -0.03032 + D36 -3.11134 -0.00011 -0.00806 -0.00636 -0.01443 -3.12577 + D37 3.09262 0.00015 0.01140 0.01099 0.02240 3.11502 + D38 0.03733 -0.00012 -0.01016 -0.00760 -0.01776 0.01957 + Item Value Threshold Converged? + Maximum Force 0.000224 0.000450 YES + RMS Force 0.000070 0.000300 YES + Maximum Displacement 0.033809 0.001800 NO + RMS Displacement 0.006095 0.001200 NO + Predicted change in Energy=-8.007740D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.500268 1.779688 0.369505 + 2 6 0 -1.633807 1.049584 0.081473 + 3 7 0 -1.519549 -0.320958 -0.183940 + 4 6 0 -2.720408 -1.064333 -0.489529 + 5 6 0 -0.307882 -0.913162 -0.154255 + 6 6 0 0.850264 -0.230667 0.128478 + 7 6 0 2.101102 -1.018380 0.125963 + 8 7 0 3.236136 -0.333711 0.403710 + 9 8 0 2.127146 -2.231276 -0.109444 + 10 6 0 0.764504 1.189283 0.406412 + 11 1 0 -0.615567 2.845967 0.572321 + 12 1 0 -2.638428 1.462849 0.042041 + 13 1 0 -3.200065 -0.657637 -1.392102 + 14 1 0 -3.432621 -0.994582 0.345708 + 15 1 0 -2.467585 -2.115565 -0.659476 + 16 1 0 -0.280452 -1.981198 -0.367896 + 17 1 0 3.250486 0.659959 0.577984 + 18 1 0 4.117499 -0.826781 0.399968 + 19 1 0 1.642398 1.792721 0.631280 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.378740 0.000000 + 3 N 2.399572 1.400672 0.000000 + 4 C 3.708828 2.444460 1.445010 0.000000 + 5 C 2.750050 2.380339 1.348971 2.440398 0.000000 + 6 C 2.433836 2.794970 2.392022 3.718417 1.373696 + 7 C 3.828266 4.269426 3.700209 4.860854 2.427509 + 8 N 4.292825 5.072838 4.791872 6.067298 3.634165 + 9 O 4.818768 4.994523 4.117432 5.000500 2.769259 + 10 C 1.396276 2.424251 2.801114 4.245716 2.425827 + 11 H 1.091504 2.122437 3.379131 4.565996 3.841046 + 12 H 2.186172 1.087018 2.117764 2.583782 3.333977 + 13 H 4.041375 2.745758 2.096936 1.100050 3.156308 + 14 H 4.036810 2.735720 2.096221 1.099879 3.165531 + 15 H 4.483540 3.355944 2.084592 1.094482 2.522962 + 16 H 3.838794 3.349498 2.079807 2.609372 1.089539 + 17 H 3.919874 4.924901 4.929093 6.305897 3.958897 + 18 H 5.302677 6.058028 5.689738 6.899609 4.460787 + 19 H 2.158637 3.404123 3.889746 5.334139 3.426727 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478206 0.000000 + 8 N 2.403905 1.354333 0.000000 + 9 O 2.385261 1.235804 2.256976 0.000000 + 10 C 1.449435 2.595943 2.903186 3.717947 0.000000 + 11 H 3.436763 4.744756 4.997440 5.810824 2.162573 + 12 H 3.878974 5.350391 6.153775 6.031600 3.433300 + 13 H 4.347370 5.526032 6.689884 5.700941 4.729013 + 14 H 4.355899 5.538136 6.701675 5.713807 4.731682 + 15 H 3.896387 4.763783 6.069415 4.628982 4.743895 + 16 H 2.142257 2.615859 3.959291 2.434310 3.426870 + 17 H 2.599296 2.083802 1.008939 3.177057 2.547495 + 18 H 3.332249 2.043929 1.009917 2.488697 3.912433 + 19 H 2.230333 2.892757 2.667116 4.120219 1.088761 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507226 0.000000 + 13 H 4.776382 2.620813 0.000000 + 14 H 4.768329 2.600369 1.785384 0.000000 + 15 H 5.437288 3.650529 1.788525 1.788378 0.000000 + 16 H 4.929283 4.193991 3.365256 3.379173 2.210570 + 17 H 4.441287 5.967510 6.872183 6.888787 6.475429 + 18 H 5.993388 7.142343 7.535706 7.552180 6.793137 + 19 H 2.492230 4.333761 5.792044 5.797105 5.816589 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.509759 0.000000 + 18 H 4.611319 1.730260 0.000000 + 19 H 4.351801 1.967724 3.611291 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.064331 1.891925 -0.002600 + 2 6 0 2.061646 0.939935 -0.003312 + 3 7 0 1.716083 -0.417439 -0.000718 + 4 6 0 2.778288 -1.397103 0.004883 + 5 6 0 0.416985 -0.780846 0.000817 + 6 6 0 -0.612865 0.128246 0.000305 + 7 6 0 -1.984121 -0.423794 -0.000526 + 8 7 0 -2.990524 0.482499 0.001441 + 9 8 0 -2.216414 -1.637554 -0.006821 + 10 6 0 -0.287017 1.540578 -0.001301 + 11 1 0 1.359334 2.942806 -0.004243 + 12 1 0 3.125481 1.163226 -0.005453 + 13 1 0 3.399725 -1.279057 0.904878 + 14 1 0 3.418114 -1.267987 -0.880377 + 15 1 0 2.348724 -2.403707 -0.005826 + 16 1 0 0.208569 -1.850265 0.001997 + 17 1 0 -2.833581 1.478776 0.029005 + 18 1 0 -3.944991 0.152741 0.014957 + 19 1 0 -1.052462 2.314823 0.004974 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5920519 0.9632227 0.7054128 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4109206924 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.3940047180 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.064331 1.891925 -0.002600 + 2 C 2 1.8500 1.000 2.061646 0.939935 -0.003312 + 3 N 3 1.8900 1.000 1.716083 -0.417439 -0.000718 + 4 C 4 1.8500 1.000 2.778288 -1.397103 0.004883 + 5 C 5 1.8500 1.000 0.416985 -0.780846 0.000817 + 6 C 6 1.8500 1.000 -0.612865 0.128246 0.000305 + 7 C 7 1.8500 1.000 -1.984121 -0.423794 -0.000526 + 8 N 8 1.8900 1.000 -2.990524 0.482499 0.001441 + 9 O 9 2.2940 1.000 -2.216414 -1.637554 -0.006821 + 10 C 10 1.8500 1.000 -0.287017 1.540578 -0.001301 + 11 H 11 1.2000 1.000 1.359334 2.942806 -0.004243 + 12 H 12 1.2000 1.000 3.125481 1.163226 -0.005453 + 13 H 13 1.2000 1.000 3.399725 -1.279057 0.904878 + 14 H 14 1.2000 1.000 3.418114 -1.267987 -0.880377 + 15 H 15 1.2000 1.000 2.348724 -2.403707 -0.005826 + 16 H 16 1.2000 1.000 0.208569 -1.850265 0.001997 + 17 H 17 1.2000 1.000 -2.833581 1.478776 0.029005 + 18 H 18 1.2000 1.000 -3.944991 0.152741 0.014957 + 19 H 19 1.2000 1.000 -1.052462 2.314823 0.004974 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.3943895950 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15911. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.11D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000053 -0.000037 0.000019 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7651227. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 554. + Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 896 230. + Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 1142. + Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 914 220. + Error on total polarization charges = 0.03483 + SCF Done: E(UPBE1PBE) = -456.077195612 A.U. after 13 cycles + NFock= 13 Conv=0.73D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15911. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000025661 0.000010116 0.000100151 + 2 6 0.000006248 0.000002815 -0.000061259 + 3 7 0.000025122 -0.000034946 0.000046881 + 4 6 0.000147150 0.000077037 0.000028711 + 5 6 -0.000176610 0.000024446 0.000024779 + 6 6 -0.000000938 0.000038252 0.000065270 + 7 6 0.000163992 0.000025028 0.000092783 + 8 7 -0.000167630 0.000096807 -0.000207234 + 9 8 -0.000005269 -0.000008027 -0.000035636 + 10 6 0.000041247 -0.000068159 -0.000273603 + 11 1 0.000021378 -0.000001088 -0.000042680 + 12 1 -0.000000521 -0.000005811 -0.000006152 + 13 1 -0.000031653 -0.000010389 0.000007428 + 14 1 -0.000019341 -0.000032641 -0.000003839 + 15 1 -0.000031540 0.000006235 -0.000018276 + 16 1 0.000022861 -0.000002914 -0.000001158 + 17 1 0.000025262 -0.000023012 0.000116616 + 18 1 0.000015640 -0.000073553 0.000054253 + 19 1 -0.000009739 -0.000020196 0.000112963 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000273603 RMS 0.000075834 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000109244 RMS 0.000036898 + Search for a local minimum. + Step number 10 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 + DE= -1.06D-05 DEPred=-8.01D-06 R= 1.33D+00 + TightC=F SS= 1.41D+00 RLast= 4.93D-02 DXNew= 7.1352D-01 1.4803D-01 + Trust test= 1.33D+00 RLast= 4.93D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 -1 1 0 1 1 1 0 + Eigenvalues --- 0.00364 0.00849 0.01218 0.01720 0.01960 + Eigenvalues --- 0.02141 0.02269 0.02321 0.02385 0.02418 + Eigenvalues --- 0.02422 0.02494 0.02566 0.04841 0.07596 + Eigenvalues --- 0.07639 0.14542 0.15802 0.15997 0.16001 + Eigenvalues --- 0.16004 0.16009 0.16037 0.16347 0.16695 + Eigenvalues --- 0.20565 0.22442 0.23332 0.24680 0.25041 + Eigenvalues --- 0.25937 0.29359 0.34269 0.34716 0.34836 + Eigenvalues --- 0.35130 0.35652 0.35974 0.36220 0.36923 + Eigenvalues --- 0.38443 0.43936 0.45042 0.46127 0.46223 + Eigenvalues --- 0.47209 0.47939 0.53918 0.56970 0.58553 + Eigenvalues --- 0.96758 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 + RFO step: Lambda=-5.14982956D-06. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 8 + DidBck=F Rises=F RFO-DIIS coefs: 1.85194 -2.00000 0.98356 -0.00353 0.16803 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00508097 RMS(Int)= 0.00003914 + Iteration 2 RMS(Cart)= 0.00003561 RMS(Int)= 0.00001205 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001205 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60544 -0.00000 -0.00059 0.00046 -0.00012 2.60532 + R2 2.63858 0.00001 0.00006 0.00009 0.00015 2.63873 + R3 2.06264 -0.00001 0.00007 -0.00007 0.00001 2.06265 + R4 2.64689 -0.00002 0.00046 -0.00040 0.00006 2.64695 + R5 2.05417 -0.00000 -0.00001 0.00003 0.00002 2.05419 + R6 2.73067 -0.00008 -0.00039 0.00020 -0.00020 2.73048 + R7 2.54919 -0.00009 0.00060 -0.00045 0.00014 2.54933 + R8 2.07879 0.00000 -0.00008 0.00005 -0.00003 2.07876 + R9 2.07847 0.00001 0.00002 0.00008 0.00010 2.07857 + R10 2.06827 -0.00001 0.00003 -0.00002 0.00000 2.06828 + R11 2.59591 0.00004 -0.00033 0.00021 -0.00012 2.59578 + R12 2.05893 0.00000 -0.00008 0.00011 0.00003 2.05897 + R13 2.79340 0.00001 0.00007 -0.00001 0.00005 2.79346 + R14 2.73903 -0.00010 0.00059 -0.00063 -0.00004 2.73899 + R15 2.55932 -0.00011 -0.00006 -0.00020 -0.00026 2.55906 + R16 2.33533 0.00001 0.00033 -0.00030 0.00003 2.33536 + R17 1.90662 0.00000 -0.00004 0.00001 -0.00002 1.90660 + R18 1.90847 0.00005 -0.00016 0.00021 0.00005 1.90852 + R19 2.05746 0.00000 -0.00029 0.00030 0.00000 2.05746 + A1 2.12508 -0.00002 0.00053 -0.00050 0.00002 2.12510 + A2 2.05927 0.00002 -0.00041 0.00042 0.00001 2.05928 + A3 2.09884 -0.00000 -0.00012 0.00009 -0.00004 2.09880 + A4 2.08366 -0.00001 0.00008 -0.00004 0.00004 2.08370 + A5 2.17255 0.00002 0.00049 -0.00044 0.00005 2.17260 + A6 2.02697 -0.00000 -0.00056 0.00047 -0.00009 2.02689 + A7 2.06651 0.00001 0.00031 -0.00019 0.00012 2.06663 + A8 2.09285 0.00002 -0.00052 0.00045 -0.00007 2.09279 + A9 2.12382 -0.00003 0.00020 -0.00026 -0.00005 2.12377 + A10 1.92376 0.00003 -0.00011 0.00016 0.00005 1.92381 + A11 1.92294 0.00004 0.00031 0.00004 0.00036 1.92329 + A12 1.91238 0.00003 -0.00002 0.00012 0.00010 1.91248 + A13 1.89365 -0.00003 0.00002 -0.00015 -0.00013 1.89352 + A14 1.90542 -0.00003 -0.00013 -0.00008 -0.00021 1.90522 + A15 1.90541 -0.00004 -0.00007 -0.00010 -0.00018 1.90524 + A16 2.14563 -0.00000 0.00034 -0.00035 -0.00002 2.14561 + A17 2.03604 0.00003 -0.00106 0.00100 -0.00006 2.03597 + A18 2.10152 -0.00002 0.00072 -0.00064 0.00008 2.10160 + A19 2.03567 0.00008 0.00016 -0.00009 0.00008 2.03574 + A20 2.06725 -0.00001 0.00001 0.00009 0.00010 2.06735 + A21 2.18027 -0.00007 -0.00018 -0.00001 -0.00018 2.18010 + A22 2.02576 -0.00002 0.00027 -0.00022 0.00005 2.02581 + A23 2.14262 -0.00000 0.00026 -0.00049 -0.00023 2.14238 + A24 2.11481 0.00002 -0.00052 0.00071 0.00019 2.11499 + A25 2.14746 0.00008 0.00007 0.00047 0.00047 2.14794 + A26 2.07581 -0.00007 0.00043 -0.00033 0.00004 2.07585 + A27 2.05903 0.00000 0.00007 0.00021 0.00022 2.05925 + A28 2.05191 0.00002 -0.00044 0.00035 -0.00008 2.05183 + A29 2.09611 -0.00001 -0.00007 0.00003 -0.00002 2.09609 + A30 2.13514 -0.00001 0.00045 -0.00038 0.00010 2.13524 + D1 -0.00164 0.00002 -0.00099 0.00116 0.00017 -0.00147 + D2 3.14033 0.00001 -0.00033 0.00072 0.00039 3.14072 + D3 3.14116 0.00000 -0.00014 -0.00028 -0.00042 3.14073 + D4 -0.00006 -0.00001 0.00051 -0.00072 -0.00021 -0.00026 + D5 0.00080 -0.00002 0.00015 -0.00078 -0.00062 0.00017 + D6 3.13550 0.00004 -0.00049 0.00035 -0.00014 3.13536 + D7 3.14116 0.00000 -0.00071 0.00069 -0.00001 3.14114 + D8 -0.00732 0.00006 -0.00136 0.00182 0.00047 -0.00685 + D9 -3.13655 -0.00001 -0.00055 -0.00118 -0.00173 -3.13828 + D10 0.00139 -0.00002 0.00133 -0.00082 0.00051 0.00190 + D11 0.00469 0.00000 -0.00115 -0.00078 -0.00193 0.00276 + D12 -3.14055 -0.00001 0.00073 -0.00042 0.00031 -3.14024 + D13 1.05616 -0.00002 -0.00254 -0.00198 -0.00451 1.05165 + D14 -1.03315 -0.00002 -0.00269 -0.00192 -0.00460 -1.03775 + D15 -3.12982 -0.00002 -0.00278 -0.00189 -0.00467 -3.13449 + D16 -2.08171 -0.00001 -0.00445 -0.00234 -0.00680 -2.08851 + D17 2.11217 -0.00002 -0.00461 -0.00228 -0.00689 2.10527 + D18 0.01549 -0.00001 -0.00470 -0.00226 -0.00696 0.00853 + D19 -0.00030 0.00001 -0.00086 0.00012 -0.00073 -0.00103 + D20 3.14075 0.00001 -0.00054 0.00013 -0.00041 3.14034 + D21 3.13752 0.00001 0.00109 0.00049 0.00159 3.13910 + D22 -0.00462 -0.00000 0.00141 0.00050 0.00191 -0.00271 + D23 3.13955 -0.00000 0.00063 -0.00021 0.00042 3.13998 + D24 -0.00054 -0.00001 0.00001 0.00025 0.00026 -0.00028 + D25 -0.00148 0.00000 0.00031 -0.00022 0.00009 -0.00139 + D26 -3.14157 -0.00000 -0.00031 0.00024 -0.00007 3.14154 + D27 3.13957 0.00004 0.00238 0.00097 0.00335 -3.14027 + D28 -0.00583 0.00005 0.00470 0.00099 0.00569 -0.00014 + D29 -0.00363 0.00005 0.00305 0.00047 0.00352 -0.00011 + D30 3.13415 0.00006 0.00537 0.00049 0.00586 3.14002 + D31 0.00029 0.00001 0.00034 0.00007 0.00041 0.00071 + D32 -3.13425 -0.00005 0.00100 -0.00108 -0.00008 -3.13433 + D33 -3.13966 0.00001 -0.00034 0.00057 0.00024 -3.13943 + D34 0.00898 -0.00005 0.00032 -0.00058 -0.00026 0.00872 + D35 -0.03032 0.00009 0.01147 0.00632 0.01780 -0.01252 + D36 -3.12577 -0.00005 -0.00651 -0.00281 -0.00932 -3.13508 + D37 3.11502 0.00009 0.00919 0.00631 0.01550 3.13051 + D38 0.01957 -0.00005 -0.00879 -0.00283 -0.01162 0.00795 + Item Value Threshold Converged? + Maximum Force 0.000109 0.000450 YES + RMS Force 0.000037 0.000300 YES + Maximum Displacement 0.030417 0.001800 NO + RMS Displacement 0.005081 0.001200 NO + Predicted change in Energy=-2.362192D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.499919 1.780200 0.366942 + 2 6 0 -1.633585 1.049933 0.080143 + 3 7 0 -1.519478 -0.320714 -0.184967 + 4 6 0 -2.720651 -1.064783 -0.487122 + 5 6 0 -0.307717 -0.912913 -0.155574 + 6 6 0 0.850551 -0.230159 0.125711 + 7 6 0 2.101559 -1.017653 0.122544 + 8 7 0 3.236142 -0.333535 0.402817 + 9 8 0 2.128042 -2.229551 -0.117979 + 10 6 0 0.765050 1.189965 0.402726 + 11 1 0 -0.615082 2.846615 0.569142 + 12 1 0 -2.638288 1.463081 0.041267 + 13 1 0 -3.205333 -0.655869 -1.385980 + 14 1 0 -3.429127 -0.999122 0.351687 + 15 1 0 -2.467223 -2.115071 -0.661946 + 16 1 0 -0.280455 -1.981102 -0.368564 + 17 1 0 3.248679 0.657018 0.594080 + 18 1 0 4.116663 -0.828158 0.406753 + 19 1 0 1.643072 1.793617 0.626520 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.378674 0.000000 + 3 N 2.399572 1.400705 0.000000 + 4 C 3.708774 2.444489 1.444906 0.000000 + 5 C 2.750058 2.380389 1.349047 2.440336 0.000000 + 6 C 2.433825 2.794932 2.392020 3.718286 1.373630 + 7 C 3.828238 4.269428 3.700297 4.860826 2.427536 + 8 N 4.292705 5.072705 4.791824 6.067132 3.634063 + 9 O 4.818654 4.994407 4.117347 5.000277 2.769092 + 10 C 1.396354 2.424277 2.801179 4.245684 2.425824 + 11 H 1.091507 2.122390 3.379140 4.565978 3.841059 + 12 H 2.186150 1.087029 2.117745 2.583810 3.334015 + 13 H 4.040598 2.744024 2.096871 1.100033 3.158504 + 14 H 4.037960 2.737943 2.096424 1.099932 3.163534 + 15 H 4.483529 3.356024 2.084574 1.094484 2.522908 + 16 H 3.838818 3.349548 2.079850 2.609264 1.089558 + 17 H 3.919836 4.924937 4.929320 6.306068 3.959118 + 18 H 5.302636 6.057991 5.689791 6.899556 4.460777 + 19 H 2.158697 3.404126 3.889811 5.334110 3.426741 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478235 0.000000 + 8 N 2.403854 1.354196 0.000000 + 9 O 2.385149 1.235819 2.256986 0.000000 + 10 C 1.449414 2.595831 2.902989 3.717791 0.000000 + 11 H 3.436750 4.744698 4.997293 5.810707 2.162625 + 12 H 3.878943 5.350402 6.153655 6.031483 3.433359 + 13 H 4.349326 5.528982 6.693003 5.703436 4.729748 + 14 H 4.354081 5.535463 6.698614 5.711100 4.731366 + 15 H 3.896271 4.763772 6.069263 4.628764 4.743878 + 16 H 2.142262 2.615991 3.959287 2.434209 3.426899 + 17 H 2.599512 2.083927 1.008927 3.177284 2.547363 + 18 H 3.332278 2.043851 1.009944 2.488747 3.912308 + 19 H 2.230374 2.892653 2.666963 4.120116 1.088762 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507226 0.000000 + 13 H 4.774861 2.616968 0.000000 + 14 H 4.770307 2.604656 1.785328 0.000000 + 15 H 5.437310 3.650609 1.788380 1.788311 0.000000 + 16 H 4.929312 4.194012 3.368425 3.375972 2.210424 + 17 H 4.441126 5.967556 6.877396 6.884377 6.475616 + 18 H 5.993308 7.142320 7.540239 7.547928 6.793071 + 19 H 2.492259 4.333800 5.792855 5.796734 5.816572 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.510115 0.000000 + 18 H 4.611403 1.730386 0.000000 + 19 H 4.351856 1.967456 3.611185 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.064255 1.891941 -0.000786 + 2 6 0 2.061577 0.940054 -0.002362 + 3 7 0 1.716137 -0.417386 -0.000620 + 4 6 0 2.778246 -1.397015 0.001882 + 5 6 0 0.416977 -0.780857 0.000348 + 6 6 0 -0.612837 0.128177 0.000898 + 7 6 0 -1.984155 -0.423788 -0.000186 + 8 7 0 -2.990444 0.482428 -0.001240 + 9 8 0 -2.216239 -1.637617 -0.001671 + 10 6 0 -0.287155 1.540526 0.000769 + 11 1 0 1.359186 2.942848 -0.001369 + 12 1 0 3.125421 1.163357 -0.004385 + 13 1 0 3.404160 -1.277060 0.898495 + 14 1 0 3.413882 -1.270236 -0.886793 + 15 1 0 2.348695 -2.403665 -0.004311 + 16 1 0 0.208659 -1.850315 0.000474 + 17 1 0 -2.833762 1.479060 0.009284 + 18 1 0 -3.945023 0.152671 0.003748 + 19 1 0 -1.052612 2.314753 0.007863 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5920594 0.9632642 0.7054313 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4152251808 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.3983091781 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.064255 1.891941 -0.000786 + 2 C 2 1.8500 1.000 2.061577 0.940054 -0.002362 + 3 N 3 1.8900 1.000 1.716137 -0.417386 -0.000620 + 4 C 4 1.8500 1.000 2.778246 -1.397015 0.001882 + 5 C 5 1.8500 1.000 0.416977 -0.780857 0.000348 + 6 C 6 1.8500 1.000 -0.612837 0.128177 0.000898 + 7 C 7 1.8500 1.000 -1.984155 -0.423788 -0.000186 + 8 N 8 1.8900 1.000 -2.990444 0.482428 -0.001240 + 9 O 9 2.2940 1.000 -2.216239 -1.637617 -0.001671 + 10 C 10 1.8500 1.000 -0.287155 1.540526 0.000769 + 11 H 11 1.2000 1.000 1.359186 2.942848 -0.001369 + 12 H 12 1.2000 1.000 3.125421 1.163357 -0.004385 + 13 H 13 1.2000 1.000 3.404160 -1.277060 0.898495 + 14 H 14 1.2000 1.000 3.413882 -1.270236 -0.886793 + 15 H 15 1.2000 1.000 2.348695 -2.403665 -0.004311 + 16 H 16 1.2000 1.000 0.208659 -1.850315 0.000474 + 17 H 17 1.2000 1.000 -2.833762 1.479060 0.009284 + 18 H 18 1.2000 1.000 -3.945023 0.152671 0.003748 + 19 H 19 1.2000 1.000 -1.052612 2.314753 0.007863 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.3986935630 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15911. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.11D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000033 -0.000026 -0.000014 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7603392. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 760. + Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 742 169. + Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 385. + Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1507 384. + Error on total polarization charges = 0.03483 + SCF Done: E(UPBE1PBE) = -456.077199524 A.U. after 12 cycles + NFock= 12 Conv=0.96D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15911. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000032678 0.000031751 0.000072557 + 2 6 -0.000033786 -0.000044762 -0.000060086 + 3 7 0.000087743 -0.000014058 0.000073232 + 4 6 0.000064910 0.000034599 0.000014727 + 5 6 -0.000226618 0.000014107 -0.000020620 + 6 6 0.000049292 0.000090756 0.000076532 + 7 6 0.000066174 -0.000004846 -0.000007449 + 8 7 -0.000081817 0.000040131 -0.000091810 + 9 8 0.000035163 -0.000005912 0.000010851 + 10 6 -0.000019834 -0.000061300 -0.000230194 + 11 1 0.000018199 -0.000005187 -0.000033582 + 12 1 0.000007180 -0.000001491 -0.000003304 + 13 1 -0.000010946 0.000000812 0.000010264 + 14 1 -0.000010234 -0.000015526 -0.000002512 + 15 1 -0.000016534 0.000006354 -0.000009389 + 16 1 0.000029763 0.000012522 0.000002661 + 17 1 0.000018968 -0.000007833 0.000047064 + 18 1 0.000002285 -0.000038616 0.000013567 + 19 1 -0.000012586 -0.000031502 0.000137490 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000230194 RMS 0.000060576 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000107712 RMS 0.000030164 + Search for a local minimum. + Step number 11 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 + DE= -3.91D-06 DEPred=-2.36D-06 R= 1.66D+00 + TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 7.1352D-01 9.9094D-02 + Trust test= 1.66D+00 RLast= 3.30D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 -1 1 0 1 1 1 0 + Eigenvalues --- 0.00274 0.00847 0.01245 0.01671 0.01959 + Eigenvalues --- 0.02078 0.02253 0.02299 0.02349 0.02417 + Eigenvalues --- 0.02421 0.02464 0.02568 0.04761 0.07594 + Eigenvalues --- 0.07637 0.14500 0.15850 0.15998 0.16000 + Eigenvalues --- 0.16004 0.16010 0.16020 0.16284 0.16650 + Eigenvalues --- 0.20596 0.22801 0.23340 0.24714 0.25008 + Eigenvalues --- 0.25918 0.29539 0.34094 0.34713 0.34833 + Eigenvalues --- 0.35128 0.35653 0.35974 0.36213 0.36804 + Eigenvalues --- 0.38307 0.43951 0.45111 0.46092 0.46171 + Eigenvalues --- 0.47683 0.47911 0.53909 0.57860 0.58273 + Eigenvalues --- 0.96868 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 + RFO step: Lambda=-2.07636816D-06. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + RFO-DIIS uses 6 points instead of 9 + DidBck=F Rises=F RFO-DIIS coefs: 2.39961 -1.97355 0.91591 -0.33173 -0.07353 + RFO-DIIS coefs: 0.06330 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00216425 RMS(Int)= 0.00002182 + Iteration 2 RMS(Cart)= 0.00000781 RMS(Int)= 0.00002035 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002035 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60532 0.00002 -0.00032 0.00023 -0.00009 2.60523 + R2 2.63873 -0.00003 0.00042 -0.00030 0.00012 2.63885 + R3 2.06265 -0.00001 0.00001 -0.00004 -0.00003 2.06262 + R4 2.64695 -0.00004 0.00012 -0.00013 -0.00001 2.64694 + R5 2.05419 -0.00001 0.00005 -0.00005 -0.00001 2.05418 + R6 2.73048 -0.00004 -0.00047 0.00020 -0.00027 2.73021 + R7 2.54933 -0.00011 0.00038 -0.00036 0.00002 2.54935 + R8 2.07876 -0.00000 0.00004 -0.00005 -0.00001 2.07875 + R9 2.07857 0.00000 0.00011 -0.00002 0.00009 2.07866 + R10 2.06828 -0.00001 0.00002 -0.00002 0.00001 2.06828 + R11 2.59578 0.00007 -0.00024 0.00029 0.00005 2.59583 + R12 2.05897 -0.00001 0.00005 -0.00010 -0.00005 2.05892 + R13 2.79346 0.00004 0.00009 0.00021 0.00030 2.79376 + R14 2.73899 -0.00009 -0.00023 -0.00008 -0.00031 2.73869 + R15 2.55906 -0.00006 -0.00026 0.00005 -0.00021 2.55885 + R16 2.33536 0.00000 -0.00002 0.00001 -0.00001 2.33535 + R17 1.90660 0.00000 0.00003 -0.00002 0.00001 1.90660 + R18 1.90852 0.00002 0.00015 -0.00008 0.00007 1.90858 + R19 2.05746 0.00000 0.00000 -0.00000 -0.00000 2.05746 + A1 2.12510 -0.00002 -0.00001 -0.00007 -0.00008 2.12502 + A2 2.05928 0.00002 0.00008 0.00006 0.00014 2.05942 + A3 2.09880 -0.00000 -0.00007 0.00001 -0.00006 2.09874 + A4 2.08370 -0.00001 0.00016 -0.00014 0.00002 2.08372 + A5 2.17260 0.00001 0.00006 -0.00000 0.00006 2.17266 + A6 2.02689 0.00001 -0.00022 0.00014 -0.00008 2.02680 + A7 2.06663 -0.00001 0.00028 -0.00026 0.00003 2.06666 + A8 2.09279 0.00003 -0.00016 0.00016 -0.00001 2.09278 + A9 2.12377 -0.00001 -0.00013 0.00010 -0.00003 2.12374 + A10 1.92381 0.00001 0.00033 -0.00030 0.00003 1.92384 + A11 1.92329 0.00002 0.00052 -0.00012 0.00040 1.92369 + A12 1.91248 0.00002 0.00025 -0.00010 0.00015 1.91264 + A13 1.89352 -0.00001 -0.00029 0.00010 -0.00019 1.89333 + A14 1.90522 -0.00001 -0.00041 0.00022 -0.00020 1.90502 + A15 1.90524 -0.00002 -0.00042 0.00021 -0.00021 1.90503 + A16 2.14561 0.00000 -0.00011 0.00008 -0.00003 2.14558 + A17 2.03597 0.00003 -0.00009 0.00025 0.00016 2.03613 + A18 2.10160 -0.00003 0.00020 -0.00033 -0.00012 2.10148 + A19 2.03574 0.00006 -0.00005 0.00033 0.00028 2.03603 + A20 2.06735 -0.00002 0.00031 -0.00030 0.00001 2.06736 + A21 2.18010 -0.00004 -0.00026 -0.00003 -0.00029 2.17980 + A22 2.02581 -0.00002 0.00019 -0.00015 0.00004 2.02585 + A23 2.14238 0.00005 -0.00057 0.00079 0.00022 2.14260 + A24 2.11499 -0.00003 0.00038 -0.00063 -0.00026 2.11474 + A25 2.14794 0.00005 0.00071 -0.00031 0.00051 2.14845 + A26 2.07585 -0.00005 -0.00068 0.00021 -0.00036 2.07549 + A27 2.05925 0.00000 -0.00020 0.00009 -0.00000 2.05925 + A28 2.05183 0.00003 -0.00019 0.00027 0.00008 2.05192 + A29 2.09609 -0.00001 -0.00011 0.00002 -0.00008 2.09601 + A30 2.13524 -0.00002 0.00030 -0.00029 0.00002 2.13526 + D1 -0.00147 0.00001 0.00129 -0.00026 0.00103 -0.00044 + D2 3.14072 0.00000 0.00061 -0.00033 0.00029 3.14101 + D3 3.14073 0.00001 0.00039 0.00031 0.00070 3.14143 + D4 -0.00026 -0.00000 -0.00028 0.00024 -0.00005 -0.00031 + D5 0.00017 -0.00000 -0.00093 0.00070 -0.00024 -0.00006 + D6 3.13536 0.00006 0.00455 0.00067 0.00522 3.14058 + D7 3.14114 0.00000 -0.00002 0.00012 0.00010 3.14124 + D8 -0.00685 0.00006 0.00546 0.00009 0.00556 -0.00130 + D9 -3.13828 -0.00001 -0.00089 -0.00037 -0.00126 -3.13955 + D10 0.00190 -0.00002 -0.00086 -0.00045 -0.00131 0.00059 + D11 0.00276 0.00000 -0.00027 -0.00031 -0.00058 0.00218 + D12 -3.14024 -0.00001 -0.00024 -0.00038 -0.00063 -3.14087 + D13 1.05165 -0.00001 -0.00373 -0.00027 -0.00400 1.04765 + D14 -1.03775 -0.00001 -0.00391 -0.00013 -0.00404 -1.04179 + D15 -3.13449 -0.00002 -0.00388 -0.00025 -0.00413 -3.13862 + D16 -2.08851 -0.00000 -0.00376 -0.00019 -0.00395 -2.09246 + D17 2.10527 -0.00000 -0.00394 -0.00005 -0.00399 2.10128 + D18 0.00853 -0.00000 -0.00390 -0.00017 -0.00408 0.00445 + D19 -0.00103 0.00002 0.00012 0.00069 0.00081 -0.00022 + D20 3.14034 0.00001 0.00055 0.00029 0.00084 3.14118 + D21 3.13910 0.00000 0.00015 0.00061 0.00076 3.13986 + D22 -0.00271 0.00000 0.00058 0.00021 0.00078 -0.00192 + D23 3.13998 0.00000 0.00143 -0.00032 0.00112 3.14110 + D24 -0.00028 -0.00000 0.00022 -0.00022 -0.00001 -0.00028 + D25 -0.00139 0.00000 0.00099 0.00010 0.00109 -0.00030 + D26 3.14154 0.00000 -0.00023 0.00019 -0.00003 3.14151 + D27 -3.14027 0.00000 -0.00151 0.00000 -0.00150 3.14141 + D28 -0.00014 0.00000 0.00016 -0.00031 -0.00015 -0.00029 + D29 -0.00011 0.00000 -0.00020 -0.00010 -0.00030 -0.00041 + D30 3.14002 0.00000 0.00147 -0.00041 0.00106 3.14107 + D31 0.00071 -0.00000 0.00018 -0.00046 -0.00029 0.00042 + D32 -3.13433 -0.00006 -0.00544 -0.00044 -0.00587 -3.14020 + D33 -3.13943 -0.00001 -0.00115 -0.00036 -0.00151 -3.14094 + D34 0.00872 -0.00007 -0.00677 -0.00033 -0.00710 0.00162 + D35 -0.01252 0.00004 0.00989 0.00031 0.01020 -0.00232 + D36 -3.13508 -0.00002 -0.00628 0.00060 -0.00569 -3.14077 + D37 3.13051 0.00004 0.00825 0.00062 0.00887 3.13938 + D38 0.00795 -0.00002 -0.00792 0.00090 -0.00702 0.00093 + Item Value Threshold Converged? + Maximum Force 0.000108 0.000450 YES + RMS Force 0.000030 0.000300 YES + Maximum Displacement 0.008467 0.001800 NO + RMS Displacement 0.002164 0.001200 NO + Predicted change in Energy=-3.656654D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.499727 1.780426 0.365391 + 2 6 0 -1.633368 1.050319 0.078315 + 3 7 0 -1.519588 -0.320659 -0.185179 + 4 6 0 -2.720839 -1.064832 -0.486084 + 5 6 0 -0.307910 -0.913030 -0.155466 + 6 6 0 0.850451 -0.230266 0.125539 + 7 6 0 2.101896 -1.017359 0.121456 + 8 7 0 3.236499 -0.332662 0.399687 + 9 8 0 2.128989 -2.229169 -0.119412 + 10 6 0 0.765132 1.189845 0.401830 + 11 1 0 -0.614587 2.846972 0.566980 + 12 1 0 -2.637970 1.463633 0.038651 + 13 1 0 -3.207911 -0.654366 -1.382934 + 14 1 0 -3.427702 -1.001716 0.354344 + 15 1 0 -2.467251 -2.114586 -0.663886 + 16 1 0 -0.280631 -1.981296 -0.367944 + 17 1 0 3.248369 0.656403 0.598560 + 18 1 0 4.116463 -0.828301 0.407726 + 19 1 0 1.642586 1.792444 0.630626 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.378627 0.000000 + 3 N 2.399541 1.400698 0.000000 + 4 C 3.708618 2.444383 1.444765 0.000000 + 5 C 2.750053 2.380385 1.349055 2.440201 0.000000 + 6 C 2.433802 2.794904 2.392028 3.718158 1.373655 + 7 C 3.828257 4.269585 3.700617 4.861084 2.427908 + 8 N 4.292517 5.072625 4.791928 6.067170 3.634261 + 9 O 4.818925 4.994945 4.118112 5.001096 2.769837 + 10 C 1.396418 2.424239 2.801097 4.245463 2.425712 + 11 H 1.091490 2.122421 3.379149 4.565901 3.841040 + 12 H 2.186138 1.087026 2.117681 2.583670 3.333975 + 13 H 4.039692 2.742332 2.096763 1.100027 3.159682 + 14 H 4.038994 2.739831 2.096622 1.099981 3.162416 + 15 H 4.483489 3.356016 2.084563 1.094487 2.522892 + 16 H 3.838793 3.349587 2.079936 2.609306 1.089534 + 17 H 3.919951 4.925158 4.929737 6.306390 3.959645 + 18 H 5.302496 6.057911 5.689842 6.899532 4.460878 + 19 H 2.158703 3.404067 3.889740 5.333905 3.426654 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478394 0.000000 + 8 N 2.403928 1.354085 0.000000 + 9 O 2.385430 1.235813 2.256719 0.000000 + 10 C 1.449252 2.595630 2.902703 3.717722 0.000000 + 11 H 3.436655 4.744557 4.996891 5.810813 2.162630 + 12 H 3.878907 5.350562 6.153569 6.032053 3.433360 + 13 H 4.350362 5.530733 6.694151 5.706049 4.729859 + 14 H 4.353169 5.534522 6.697855 5.710333 4.731285 + 15 H 3.896280 4.764219 6.069531 4.629796 4.743766 + 16 H 2.142190 2.616319 3.959477 2.435052 3.426705 + 17 H 2.599989 2.084108 1.008931 3.177266 2.547494 + 18 H 3.332283 2.043568 1.009980 2.488043 3.912079 + 19 H 2.230234 2.892268 2.666452 4.119771 1.088760 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507356 0.000000 + 13 H 4.773559 2.613744 0.000000 + 14 H 4.771921 2.607927 1.785243 0.000000 + 15 H 5.437320 3.650527 1.788252 1.788221 0.000000 + 16 H 4.929277 4.194031 3.370447 3.374215 2.210578 + 17 H 4.440947 5.967755 6.879534 6.883235 6.476146 + 18 H 5.992981 7.142236 7.542093 7.546347 6.793245 + 19 H 2.492169 4.333787 5.793843 5.795816 5.816476 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.510591 0.000000 + 18 H 4.611453 1.730420 0.000000 + 19 H 4.351668 1.967271 3.610825 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.064262 1.891858 -0.000243 + 2 6 0 2.061624 0.940081 -0.000984 + 3 7 0 1.716323 -0.417388 -0.000603 + 4 6 0 2.778395 -1.396849 0.001207 + 5 6 0 0.417189 -0.780985 -0.000208 + 6 6 0 -0.612700 0.128002 0.000103 + 7 6 0 -1.984289 -0.423718 -0.000137 + 8 7 0 -2.990330 0.482607 0.000393 + 9 8 0 -2.216910 -1.637440 -0.000893 + 10 6 0 -0.287157 1.540217 0.000361 + 11 1 0 1.358959 2.942812 -0.000407 + 12 1 0 3.125462 1.163402 -0.001997 + 13 1 0 3.406547 -1.275090 0.896003 + 14 1 0 3.412062 -1.272161 -0.889229 + 15 1 0 2.349051 -2.403604 -0.001774 + 16 1 0 0.208811 -1.850406 -0.000328 + 17 1 0 -2.833922 1.479338 0.002883 + 18 1 0 -3.944892 0.152653 0.000982 + 19 1 0 -1.052681 2.314405 0.001892 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5924244 0.9631343 0.7053877 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4130188446 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.3961030076 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.064262 1.891858 -0.000243 + 2 C 2 1.8500 1.000 2.061624 0.940081 -0.000984 + 3 N 3 1.8900 1.000 1.716323 -0.417388 -0.000603 + 4 C 4 1.8500 1.000 2.778395 -1.396849 0.001207 + 5 C 5 1.8500 1.000 0.417189 -0.780985 -0.000208 + 6 C 6 1.8500 1.000 -0.612700 0.128002 0.000103 + 7 C 7 1.8500 1.000 -1.984289 -0.423718 -0.000137 + 8 N 8 1.8900 1.000 -2.990330 0.482607 0.000393 + 9 O 9 2.2940 1.000 -2.216910 -1.637440 -0.000893 + 10 C 10 1.8500 1.000 -0.287157 1.540217 0.000361 + 11 H 11 1.2000 1.000 1.358959 2.942812 -0.000407 + 12 H 12 1.2000 1.000 3.125462 1.163402 -0.001997 + 13 H 13 1.2000 1.000 3.406547 -1.275090 0.896003 + 14 H 14 1.2000 1.000 3.412062 -1.272161 -0.889229 + 15 H 15 1.2000 1.000 2.349051 -2.403604 -0.001774 + 16 H 16 1.2000 1.000 0.208811 -1.850406 -0.000328 + 17 H 17 1.2000 1.000 -2.833922 1.479338 0.002883 + 18 H 18 1.2000 1.000 -3.944892 0.152653 0.000982 + 19 H 19 1.2000 1.000 -1.052681 2.314405 0.001892 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.3964863635 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.11D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000031 -0.000013 0.000011 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7603392. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1285. + Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1192 215. + Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1285. + Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1030 51. + Error on total polarization charges = 0.03484 + SCF Done: E(UPBE1PBE) = -456.077201218 A.U. after 12 cycles + NFock= 12 Conv=0.59D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000083138 0.000015490 0.000036258 + 2 6 -0.000059242 -0.000040154 -0.000027774 + 3 7 0.000135301 0.000001894 0.000022857 + 4 6 -0.000046370 -0.000029901 -0.000005438 + 5 6 -0.000130672 0.000018409 0.000000877 + 6 6 0.000102952 -0.000013850 0.000017865 + 7 6 -0.000036308 -0.000004470 -0.000030038 + 8 7 0.000024780 0.000048072 0.000006689 + 9 8 -0.000038707 -0.000015062 0.000004524 + 10 6 -0.000065562 0.000018254 -0.000040864 + 11 1 0.000004782 -0.000001533 -0.000006834 + 12 1 0.000007229 0.000007156 -0.000007950 + 13 1 0.000004816 0.000007788 0.000009168 + 14 1 0.000011573 0.000005518 0.000000013 + 15 1 0.000001183 0.000007782 -0.000000950 + 16 1 0.000011771 -0.000006135 -0.000007506 + 17 1 0.000000593 -0.000010153 0.000012566 + 18 1 -0.000010974 -0.000003207 -0.000005113 + 19 1 -0.000000282 -0.000005898 0.000021650 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000135301 RMS 0.000037425 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000093869 RMS 0.000018566 + Search for a local minimum. + Step number 12 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + DE= -1.69D-06 DEPred=-3.66D-07 R= 4.63D+00 + TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 7.1352D-01 6.8601D-02 + Trust test= 4.63D+00 RLast= 2.29D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 1 1 1 -1 1 0 1 1 1 0 + Eigenvalues --- 0.00287 0.00835 0.01082 0.01271 0.01785 + Eigenvalues --- 0.01965 0.02249 0.02282 0.02335 0.02414 + Eigenvalues --- 0.02421 0.02442 0.02528 0.04742 0.07595 + Eigenvalues --- 0.07636 0.14592 0.15868 0.15994 0.15999 + Eigenvalues --- 0.16004 0.16010 0.16032 0.16156 0.16586 + Eigenvalues --- 0.20562 0.22804 0.23373 0.24838 0.25050 + Eigenvalues --- 0.25956 0.29524 0.34130 0.34715 0.34827 + Eigenvalues --- 0.35132 0.35658 0.35978 0.36223 0.36920 + Eigenvalues --- 0.38567 0.43814 0.45122 0.45486 0.46177 + Eigenvalues --- 0.47594 0.48150 0.53919 0.57898 0.58378 + Eigenvalues --- 0.96911 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 + RFO step: Lambda=-2.61040745D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.09794 0.13762 -0.32881 0.14461 -0.05136 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00089077 RMS(Int)= 0.00000143 + Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000095 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60523 0.00005 -0.00001 0.00010 0.00010 2.60532 + R2 2.63885 -0.00005 0.00004 -0.00014 -0.00010 2.63875 + R3 2.06262 -0.00000 -0.00001 0.00000 -0.00001 2.06261 + R4 2.64694 -0.00001 -0.00001 0.00001 0.00001 2.64694 + R5 2.05418 -0.00000 0.00000 -0.00001 -0.00001 2.05417 + R6 2.73021 0.00003 -0.00008 0.00012 0.00005 2.73026 + R7 2.54935 -0.00009 -0.00002 -0.00015 -0.00017 2.54917 + R8 2.07875 -0.00001 0.00000 -0.00003 -0.00002 2.07873 + R9 2.07866 -0.00001 0.00003 -0.00002 0.00000 2.07866 + R10 2.06828 -0.00000 -0.00000 -0.00001 -0.00001 2.06827 + R11 2.59583 0.00003 0.00001 0.00005 0.00006 2.59589 + R12 2.05892 0.00001 0.00001 0.00002 0.00002 2.05894 + R13 2.79376 -0.00006 0.00003 -0.00024 -0.00021 2.79355 + R14 2.73869 0.00000 -0.00008 0.00008 -0.00001 2.73868 + R15 2.55885 0.00004 -0.00007 0.00011 0.00004 2.55889 + R16 2.33535 0.00001 -0.00001 0.00003 0.00003 2.33538 + R17 1.90660 -0.00000 0.00000 -0.00001 -0.00001 1.90659 + R18 1.90858 -0.00001 0.00004 -0.00005 -0.00001 1.90858 + R19 2.05746 0.00000 0.00001 -0.00000 0.00001 2.05747 + A1 2.12502 -0.00001 -0.00003 -0.00001 -0.00004 2.12498 + A2 2.05942 0.00001 0.00005 -0.00001 0.00004 2.05946 + A3 2.09874 0.00000 -0.00002 0.00001 -0.00000 2.09874 + A4 2.08372 -0.00001 -0.00000 -0.00006 -0.00006 2.08367 + A5 2.17266 0.00000 0.00001 0.00001 0.00002 2.17268 + A6 2.02680 0.00001 -0.00001 0.00005 0.00004 2.02684 + A7 2.06666 -0.00002 0.00002 -0.00008 -0.00006 2.06660 + A8 2.09278 0.00002 0.00002 0.00006 0.00008 2.09286 + A9 2.12374 -0.00001 -0.00004 0.00002 -0.00002 2.12373 + A10 1.92384 -0.00001 0.00005 -0.00010 -0.00005 1.92379 + A11 1.92369 -0.00001 0.00011 -0.00013 -0.00002 1.92367 + A12 1.91264 -0.00000 0.00006 -0.00004 0.00002 1.91266 + A13 1.89333 0.00001 -0.00007 0.00007 0.00001 1.89334 + A14 1.90502 0.00001 -0.00008 0.00011 0.00003 1.90505 + A15 1.90503 0.00001 -0.00008 0.00010 0.00002 1.90505 + A16 2.14558 0.00000 -0.00002 0.00001 -0.00001 2.14557 + A17 2.03613 0.00001 0.00007 0.00003 0.00010 2.03623 + A18 2.10148 -0.00001 -0.00004 -0.00005 -0.00009 2.10139 + A19 2.03603 -0.00002 0.00005 -0.00009 -0.00004 2.03599 + A20 2.06736 -0.00001 0.00001 -0.00006 -0.00005 2.06731 + A21 2.17980 0.00003 -0.00007 0.00015 0.00009 2.17989 + A22 2.02585 -0.00001 0.00002 -0.00004 -0.00002 2.02582 + A23 2.14260 -0.00004 -0.00006 -0.00006 -0.00012 2.14248 + A24 2.11474 0.00005 0.00004 0.00010 0.00014 2.11488 + A25 2.14845 0.00001 0.00018 -0.00009 0.00009 2.14854 + A26 2.07549 -0.00001 -0.00016 0.00006 -0.00010 2.07538 + A27 2.05925 0.00000 -0.00001 0.00002 0.00001 2.05926 + A28 2.05192 0.00001 0.00002 0.00005 0.00007 2.05198 + A29 2.09601 -0.00000 -0.00003 -0.00001 -0.00004 2.09597 + A30 2.13526 -0.00001 0.00001 -0.00004 -0.00003 2.13523 + D1 -0.00044 0.00001 0.00033 0.00010 0.00042 -0.00002 + D2 3.14101 0.00000 0.00014 0.00012 0.00027 3.14127 + D3 3.14143 0.00000 0.00007 0.00007 0.00014 3.14157 + D4 -0.00031 0.00000 -0.00011 0.00010 -0.00001 -0.00032 + D5 -0.00006 -0.00000 -0.00020 0.00011 -0.00009 -0.00015 + D6 3.14058 0.00001 0.00102 -0.00010 0.00092 3.14151 + D7 3.14124 0.00000 0.00006 0.00013 0.00020 3.14144 + D8 -0.00130 0.00001 0.00128 -0.00007 0.00121 -0.00009 + D9 -3.13955 -0.00001 -0.00035 -0.00029 -0.00064 -3.14019 + D10 0.00059 -0.00001 -0.00028 -0.00021 -0.00049 0.00010 + D11 0.00218 -0.00001 -0.00018 -0.00032 -0.00050 0.00168 + D12 -3.14087 -0.00001 -0.00012 -0.00023 -0.00035 -3.14122 + D13 1.04765 -0.00001 -0.00109 -0.00013 -0.00122 1.04643 + D14 -1.04179 -0.00000 -0.00111 -0.00007 -0.00118 -1.04297 + D15 -3.13862 -0.00000 -0.00111 -0.00008 -0.00120 -3.13982 + D16 -2.09246 -0.00001 -0.00116 -0.00021 -0.00137 -2.09383 + D17 2.10128 -0.00000 -0.00118 -0.00015 -0.00133 2.09995 + D18 0.00445 -0.00000 -0.00118 -0.00017 -0.00135 0.00310 + D19 -0.00022 0.00000 0.00012 0.00012 0.00023 0.00001 + D20 3.14118 0.00001 0.00016 0.00022 0.00038 3.14155 + D21 3.13986 0.00000 0.00019 0.00020 0.00039 3.14025 + D22 -0.00192 0.00001 0.00023 0.00031 0.00053 -0.00139 + D23 3.14110 0.00000 0.00020 0.00010 0.00031 3.14140 + D24 -0.00028 0.00000 0.00001 0.00009 0.00010 -0.00018 + D25 -0.00030 -0.00000 0.00016 -0.00000 0.00016 -0.00014 + D26 3.14151 -0.00000 -0.00003 -0.00002 -0.00005 3.14146 + D27 3.14141 0.00001 0.00043 0.00001 0.00044 -3.14133 + D28 -0.00029 -0.00000 0.00080 -0.00016 0.00064 0.00035 + D29 -0.00041 0.00001 0.00064 0.00003 0.00067 0.00026 + D30 3.14107 -0.00000 0.00101 -0.00014 0.00087 -3.14125 + D31 0.00042 -0.00000 0.00003 -0.00020 -0.00017 0.00025 + D32 -3.14020 -0.00001 -0.00122 0.00001 -0.00121 -3.14141 + D33 -3.14094 -0.00000 -0.00019 -0.00021 -0.00040 -3.14134 + D34 0.00162 -0.00001 -0.00143 -0.00000 -0.00144 0.00019 + D35 -0.00232 0.00001 0.00305 -0.00001 0.00304 0.00073 + D36 -3.14077 -0.00000 -0.00165 0.00033 -0.00132 3.14110 + D37 3.13938 0.00001 0.00269 0.00016 0.00285 -3.14095 + D38 0.00093 0.00001 -0.00201 0.00050 -0.00151 -0.00058 + Item Value Threshold Converged? + Maximum Force 0.000094 0.000450 YES + RMS Force 0.000019 0.000300 YES + Maximum Displacement 0.005014 0.001800 NO + RMS Displacement 0.000891 0.001200 YES + Predicted change in Energy=-1.282297D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.499638 1.780557 0.364879 + 2 6 0 -1.633297 1.050429 0.077680 + 3 7 0 -1.519479 -0.320646 -0.185309 + 4 6 0 -2.720830 -1.064975 -0.485550 + 5 6 0 -0.307890 -0.912994 -0.155587 + 6 6 0 0.850520 -0.230179 0.125233 + 7 6 0 2.101883 -1.017191 0.120782 + 8 7 0 3.236475 -0.332571 0.399356 + 9 8 0 2.128874 -2.228858 -0.120886 + 10 6 0 0.765149 1.189947 0.401413 + 11 1 0 -0.614437 2.847154 0.566212 + 12 1 0 -2.637868 1.463772 0.037693 + 13 1 0 -3.208813 -0.654047 -1.381677 + 14 1 0 -3.426918 -1.002532 0.355580 + 15 1 0 -2.467144 -2.114550 -0.664232 + 16 1 0 -0.280522 -1.981280 -0.368020 + 17 1 0 3.248087 0.655886 0.601214 + 18 1 0 4.116264 -0.828493 0.408278 + 19 1 0 1.642483 1.792373 0.631143 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.378678 0.000000 + 3 N 2.399549 1.400701 0.000000 + 4 C 3.708635 2.444359 1.444789 0.000000 + 5 C 2.750068 2.380367 1.348965 2.440134 0.000000 + 6 C 2.433807 2.794917 2.391969 3.718129 1.373685 + 7 C 3.828171 4.269482 3.700423 4.860914 2.427806 + 8 N 4.292440 5.072557 4.791771 6.067038 3.634195 + 9 O 4.818761 4.994705 4.117754 5.000723 2.769570 + 10 C 1.396367 2.424214 2.801011 4.245401 2.425701 + 11 H 1.091486 2.122489 3.379177 4.565944 3.841051 + 12 H 2.186192 1.087022 2.117704 2.583646 3.333943 + 13 H 4.039478 2.741753 2.096736 1.100015 3.160016 + 14 H 4.039138 2.740247 2.096629 1.099981 3.161905 + 15 H 4.483527 3.356014 2.084593 1.094482 2.522863 + 16 H 3.838824 3.349613 2.079929 2.609316 1.089546 + 17 H 3.919972 4.925206 4.929697 6.306376 3.959685 + 18 H 5.302413 6.057813 5.689627 6.899327 4.460743 + 19 H 2.158638 3.404047 3.889659 5.333849 3.426648 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478282 0.000000 + 8 N 2.403832 1.354107 0.000000 + 9 O 2.385264 1.235827 2.256842 0.000000 + 10 C 1.449249 2.595587 2.902674 3.717630 0.000000 + 11 H 3.436646 4.744467 4.996800 5.810659 2.162579 + 12 H 3.878916 5.350451 6.153499 6.031790 3.433337 + 13 H 4.350704 5.531071 6.694562 5.706183 4.729915 + 14 H 4.352708 5.533804 6.697131 5.709441 4.731014 + 15 H 3.896281 4.764080 6.069427 4.629436 4.743736 + 16 H 2.142174 2.616152 3.959340 2.434658 3.426681 + 17 H 2.599999 2.084175 1.008924 3.177391 2.547571 + 18 H 3.332143 2.043525 1.009974 2.488124 3.912048 + 19 H 2.230217 2.892260 2.666444 4.119761 1.088764 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507459 0.000000 + 13 H 4.773202 2.612612 0.000000 + 14 H 4.772263 2.608889 1.785237 0.000000 + 15 H 5.437373 3.650511 1.788259 1.788230 0.000000 + 16 H 4.929306 4.194051 3.371043 3.373626 2.210615 + 17 H 4.440943 5.967806 6.880358 6.882323 6.476151 + 18 H 5.992901 7.142137 7.542621 7.545374 6.793047 + 19 H 2.492081 4.333771 5.794091 5.795365 5.816450 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.510558 0.000000 + 18 H 4.611213 1.730415 0.000000 + 19 H 4.351636 1.967349 3.610845 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.064191 1.891901 0.000095 + 2 6 0 2.061588 0.940086 -0.000441 + 3 7 0 1.716208 -0.417366 -0.000620 + 4 6 0 2.778305 -1.396836 0.000600 + 5 6 0 0.417170 -0.780970 -0.000379 + 6 6 0 -0.612755 0.128022 0.000032 + 7 6 0 -1.984210 -0.423730 0.000005 + 8 7 0 -2.990295 0.482580 0.000092 + 9 8 0 -2.216623 -1.637507 0.000003 + 10 6 0 -0.287166 1.540223 0.000447 + 11 1 0 1.358846 2.942862 0.000242 + 12 1 0 3.125427 1.163384 -0.001017 + 13 1 0 3.407280 -1.274631 0.894741 + 14 1 0 3.411121 -1.272497 -0.890490 + 15 1 0 2.348985 -2.403599 -0.001535 + 16 1 0 0.208710 -1.850388 -0.000572 + 17 1 0 -2.834009 1.479326 -0.000444 + 18 1 0 -3.944809 0.152503 -0.000359 + 19 1 0 -1.052693 2.314416 0.000950 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5923656 0.9632151 0.7054265 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4205255837 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.4036095146 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.064191 1.891901 0.000095 + 2 C 2 1.8500 1.000 2.061588 0.940086 -0.000441 + 3 N 3 1.8900 1.000 1.716208 -0.417366 -0.000620 + 4 C 4 1.8500 1.000 2.778305 -1.396836 0.000600 + 5 C 5 1.8500 1.000 0.417170 -0.780970 -0.000379 + 6 C 6 1.8500 1.000 -0.612755 0.128022 0.000032 + 7 C 7 1.8500 1.000 -1.984210 -0.423730 0.000005 + 8 N 8 1.8900 1.000 -2.990295 0.482580 0.000092 + 9 O 9 2.2940 1.000 -2.216623 -1.637507 0.000003 + 10 C 10 1.8500 1.000 -0.287166 1.540223 0.000447 + 11 H 11 1.2000 1.000 1.358846 2.942862 0.000242 + 12 H 12 1.2000 1.000 3.125427 1.163384 -0.001017 + 13 H 13 1.2000 1.000 3.407280 -1.274631 0.894741 + 14 H 14 1.2000 1.000 3.411121 -1.272497 -0.890490 + 15 H 15 1.2000 1.000 2.348985 -2.403599 -0.001535 + 16 H 16 1.2000 1.000 0.208710 -1.850388 -0.000572 + 17 H 17 1.2000 1.000 -2.834009 1.479326 -0.000444 + 18 H 18 1.2000 1.000 -3.944809 0.152503 -0.000359 + 19 H 19 1.2000 1.000 -1.052693 2.314416 0.000950 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.4039929363 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.11D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000006 -0.000005 -0.000009 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7593843. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1454. + Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 795 379. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 30. + Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1030 51. + Error on total polarization charges = 0.03483 + SCF Done: E(UPBE1PBE) = -456.077201350 A.U. after 11 cycles + NFock= 11 Conv=0.68D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000050809 0.000004135 0.000004730 + 2 6 -0.000034319 -0.000024284 -0.000003812 + 3 7 0.000072105 0.000010365 -0.000001519 + 4 6 -0.000040003 -0.000020770 0.000001195 + 5 6 -0.000072236 0.000010882 -0.000005838 + 6 6 0.000047824 0.000001026 0.000003863 + 7 6 -0.000034949 -0.000006937 -0.000006880 + 8 7 0.000029622 -0.000005414 0.000007043 + 9 8 0.000006723 -0.000005357 0.000002404 + 10 6 -0.000045200 0.000018646 0.000005526 + 11 1 0.000000568 -0.000001324 0.000001446 + 12 1 0.000005171 0.000004844 -0.000006414 + 13 1 0.000005493 0.000006433 0.000006400 + 14 1 0.000006627 0.000004853 0.000000510 + 15 1 0.000002883 0.000006022 -0.000000104 + 16 1 0.000003090 0.000002137 -0.000001989 + 17 1 -0.000004875 -0.000002751 -0.000004017 + 18 1 -0.000001664 0.000001309 -0.000004119 + 19 1 0.000002331 -0.000003815 0.000001573 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000072236 RMS 0.000020784 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000042603 RMS 0.000008966 + Search for a local minimum. + Step number 13 out of a maximum of 97 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + 13 + DE= -1.32D-07 DEPred=-1.28D-07 R= 1.03D+00 + Trust test= 1.03D+00 RLast= 6.43D-03 DXMaxT set to 4.24D-01 + ITU= 0 1 1 1 1 1 -1 1 0 1 1 1 0 + Eigenvalues --- 0.00252 0.00901 0.00942 0.01307 0.01780 + Eigenvalues --- 0.01978 0.02268 0.02272 0.02331 0.02394 + Eigenvalues --- 0.02423 0.02431 0.02508 0.04817 0.07592 + Eigenvalues --- 0.07636 0.14431 0.15795 0.15996 0.16001 + Eigenvalues --- 0.16009 0.16010 0.16022 0.16212 0.16827 + Eigenvalues --- 0.20586 0.22511 0.23356 0.24935 0.25042 + Eigenvalues --- 0.26002 0.30544 0.34260 0.34724 0.34822 + Eigenvalues --- 0.35120 0.35679 0.35974 0.36204 0.36828 + Eigenvalues --- 0.38319 0.43833 0.44887 0.45375 0.46204 + Eigenvalues --- 0.47232 0.47683 0.53937 0.56982 0.58104 + Eigenvalues --- 0.96983 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 + RFO step: Lambda=-3.52417314D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.17851 -0.16279 -0.04647 0.03075 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00017944 RMS(Int)= 0.00000120 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000120 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60532 0.00002 0.00002 0.00005 0.00007 2.60539 + R2 2.63875 -0.00003 -0.00002 -0.00006 -0.00007 2.63868 + R3 2.06261 -0.00000 -0.00000 -0.00000 -0.00000 2.06261 + R4 2.64694 -0.00001 -0.00000 -0.00002 -0.00002 2.64692 + R5 2.05417 -0.00000 -0.00000 -0.00001 -0.00001 2.05417 + R6 2.73026 0.00002 0.00001 0.00006 0.00007 2.73033 + R7 2.54917 -0.00004 -0.00003 -0.00007 -0.00010 2.54907 + R8 2.07873 -0.00001 -0.00000 -0.00001 -0.00002 2.07871 + R9 2.07866 -0.00000 -0.00000 -0.00001 -0.00001 2.07865 + R10 2.06827 -0.00000 -0.00000 -0.00001 -0.00001 2.06826 + R11 2.59589 0.00003 0.00001 0.00005 0.00007 2.59596 + R12 2.05894 -0.00000 0.00000 -0.00000 -0.00000 2.05894 + R13 2.79355 0.00000 -0.00003 0.00001 -0.00003 2.79352 + R14 2.73868 0.00001 -0.00000 0.00003 0.00002 2.73871 + R15 2.55889 0.00002 0.00001 0.00003 0.00004 2.55894 + R16 2.33538 0.00000 0.00000 0.00000 0.00001 2.33538 + R17 1.90659 -0.00000 -0.00000 -0.00000 -0.00000 1.90659 + R18 1.90858 -0.00000 -0.00000 -0.00000 -0.00000 1.90857 + R19 2.05747 -0.00000 0.00000 0.00000 0.00001 2.05747 + A1 2.12498 -0.00000 -0.00001 0.00000 -0.00000 2.12498 + A2 2.05946 -0.00000 0.00001 -0.00001 -0.00000 2.05946 + A3 2.09874 0.00000 -0.00000 0.00001 0.00001 2.09875 + A4 2.08367 -0.00001 -0.00001 -0.00003 -0.00005 2.08362 + A5 2.17268 0.00000 0.00000 0.00000 0.00001 2.17269 + A6 2.02684 0.00001 0.00001 0.00003 0.00004 2.02688 + A7 2.06660 -0.00001 -0.00001 -0.00004 -0.00005 2.06655 + A8 2.09286 0.00001 0.00002 0.00003 0.00005 2.09291 + A9 2.12373 -0.00000 -0.00000 0.00000 0.00000 2.12373 + A10 1.92379 -0.00001 -0.00001 -0.00004 -0.00005 1.92374 + A11 1.92367 -0.00001 -0.00001 -0.00004 -0.00005 1.92362 + A12 1.91266 -0.00000 0.00000 -0.00003 -0.00002 1.91263 + A13 1.89334 0.00001 0.00000 0.00003 0.00003 1.89337 + A14 1.90505 0.00001 0.00001 0.00004 0.00005 1.90510 + A15 1.90505 0.00001 0.00001 0.00004 0.00004 1.90509 + A16 2.14557 0.00001 -0.00000 0.00002 0.00002 2.14559 + A17 2.03623 0.00000 0.00002 0.00001 0.00003 2.03626 + A18 2.10139 -0.00001 -0.00002 -0.00003 -0.00005 2.10134 + A19 2.03599 -0.00000 -0.00001 0.00002 0.00002 2.03600 + A20 2.06731 -0.00002 -0.00001 -0.00006 -0.00007 2.06724 + A21 2.17989 0.00002 0.00002 0.00004 0.00005 2.17994 + A22 2.02582 0.00000 -0.00001 -0.00000 -0.00001 2.02581 + A23 2.14248 0.00001 -0.00001 0.00006 0.00004 2.14253 + A24 2.11488 -0.00001 0.00002 -0.00005 -0.00004 2.11484 + A25 2.14854 -0.00001 0.00001 -0.00008 -0.00006 2.14848 + A26 2.07538 0.00001 -0.00003 0.00006 0.00004 2.07542 + A27 2.05926 0.00000 -0.00000 0.00002 0.00002 2.05928 + A28 2.05198 0.00001 0.00002 0.00003 0.00005 2.05203 + A29 2.09597 -0.00000 -0.00001 0.00001 0.00000 2.09598 + A30 2.13523 -0.00001 -0.00001 -0.00005 -0.00005 2.13517 + D1 -0.00002 0.00000 0.00009 -0.00001 0.00007 0.00006 + D2 3.14127 0.00000 0.00004 0.00007 0.00011 3.14138 + D3 3.14157 0.00000 0.00005 0.00002 0.00007 -3.14154 + D4 -0.00032 0.00000 0.00000 0.00009 0.00010 -0.00022 + D5 -0.00015 0.00000 -0.00000 0.00008 0.00008 -0.00007 + D6 3.14151 0.00000 0.00025 -0.00008 0.00017 -3.14151 + D7 3.14144 0.00000 0.00004 0.00005 0.00009 3.14153 + D8 -0.00009 -0.00000 0.00029 -0.00011 0.00018 0.00010 + D9 -3.14019 -0.00001 -0.00008 -0.00022 -0.00030 -3.14049 + D10 0.00010 -0.00000 -0.00012 -0.00006 -0.00018 -0.00009 + D11 0.00168 -0.00001 -0.00004 -0.00029 -0.00033 0.00135 + D12 -3.14122 -0.00000 -0.00008 -0.00013 -0.00021 -3.14143 + D13 1.04643 -0.00000 -0.00014 -0.00006 -0.00020 1.04623 + D14 -1.04297 0.00000 -0.00013 -0.00005 -0.00018 -1.04315 + D15 -3.13982 -0.00000 -0.00014 -0.00005 -0.00019 -3.14001 + D16 -2.09383 -0.00000 -0.00010 -0.00022 -0.00032 -2.09415 + D17 2.09995 -0.00000 -0.00009 -0.00021 -0.00030 2.09966 + D18 0.00310 -0.00000 -0.00009 -0.00021 -0.00031 0.00280 + D19 0.00001 0.00000 0.00008 0.00005 0.00013 0.00014 + D20 3.14155 0.00000 0.00009 0.00003 0.00012 -3.14151 + D21 3.14025 0.00000 0.00003 0.00022 0.00025 3.14050 + D22 -0.00139 0.00000 0.00005 0.00019 0.00024 -0.00115 + D23 3.14140 0.00000 0.00006 0.00001 0.00007 3.14147 + D24 -0.00018 0.00000 0.00001 0.00002 0.00003 -0.00015 + D25 -0.00014 0.00000 0.00004 0.00004 0.00008 -0.00006 + D26 3.14146 0.00000 -0.00001 0.00005 0.00004 3.14150 + D27 -3.14133 -0.00000 -0.00005 -0.00012 -0.00017 -3.14150 + D28 0.00035 -0.00000 -0.00006 -0.00009 -0.00016 0.00020 + D29 0.00026 -0.00000 0.00001 -0.00013 -0.00013 0.00013 + D30 -3.14125 -0.00000 -0.00001 -0.00010 -0.00011 -3.14136 + D31 0.00025 -0.00000 -0.00005 -0.00009 -0.00014 0.00011 + D32 -3.14141 -0.00000 -0.00031 0.00008 -0.00023 3.14154 + D33 -3.14134 -0.00000 -0.00010 -0.00008 -0.00018 -3.14152 + D34 0.00019 -0.00000 -0.00036 0.00009 -0.00027 -0.00008 + D35 0.00073 -0.00000 0.00016 -0.00009 0.00007 0.00079 + D36 3.14110 0.00000 -0.00004 0.00016 0.00012 3.14122 + D37 -3.14095 -0.00000 0.00017 -0.00012 0.00005 -3.14090 + D38 -0.00058 0.00000 -0.00002 0.00013 0.00011 -0.00048 + Item Value Threshold Converged? + Maximum Force 0.000043 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.000867 0.001800 YES + RMS Displacement 0.000179 0.001200 YES + Predicted change in Energy=-1.751972D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3787 -DE/DX = 0.0 ! + ! R2 R(1,10) 1.3964 -DE/DX = 0.0 ! + ! R3 R(1,11) 1.0915 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4007 -DE/DX = 0.0 ! + ! R5 R(2,12) 1.087 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4448 -DE/DX = 0.0 ! + ! R7 R(3,5) 1.349 -DE/DX = 0.0 ! + ! R8 R(4,13) 1.1 -DE/DX = 0.0 ! + ! R9 R(4,14) 1.1 -DE/DX = 0.0 ! + ! R10 R(4,15) 1.0945 -DE/DX = 0.0 ! + ! R11 R(5,6) 1.3737 -DE/DX = 0.0 ! + ! R12 R(5,16) 1.0895 -DE/DX = 0.0 ! + ! R13 R(6,7) 1.4783 -DE/DX = 0.0 ! + ! R14 R(6,10) 1.4492 -DE/DX = 0.0 ! + ! R15 R(7,8) 1.3541 -DE/DX = 0.0 ! + ! R16 R(7,9) 1.2358 -DE/DX = 0.0 ! + ! R17 R(8,17) 1.0089 -DE/DX = 0.0 ! + ! R18 R(8,18) 1.01 -DE/DX = 0.0 ! + ! R19 R(10,19) 1.0888 -DE/DX = 0.0 ! + ! A1 A(2,1,10) 121.7525 -DE/DX = 0.0 ! + ! A2 A(2,1,11) 117.9986 -DE/DX = 0.0 ! + ! A3 A(10,1,11) 120.2488 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.3853 -DE/DX = 0.0 ! + ! A5 A(1,2,12) 124.4855 -DE/DX = 0.0 ! + ! A6 A(3,2,12) 116.1292 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 118.4073 -DE/DX = 0.0 ! + ! A8 A(2,3,5) 119.9121 -DE/DX = 0.0 ! + ! A9 A(4,3,5) 121.6805 -DE/DX = 0.0 ! + ! A10 A(3,4,13) 110.2249 -DE/DX = 0.0 ! + ! A11 A(3,4,14) 110.2183 -DE/DX = 0.0 ! + ! A12 A(3,4,15) 109.5871 -DE/DX = 0.0 ! + ! A13 A(13,4,14) 108.4802 -DE/DX = 0.0 ! + ! A14 A(13,4,15) 109.1514 -DE/DX = 0.0 ! + ! A15 A(14,4,15) 109.1512 -DE/DX = 0.0 ! + ! A16 A(3,5,6) 122.9319 -DE/DX = 0.0 ! + ! A17 A(3,5,16) 116.6673 -DE/DX = 0.0 ! + ! A18 A(6,5,16) 120.4007 -DE/DX = 0.0 ! + ! A19 A(5,6,7) 116.6535 -DE/DX = 0.0 ! + ! A20 A(5,6,10) 118.4481 -DE/DX = 0.0 ! + ! A21 A(7,6,10) 124.8984 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 116.0711 -DE/DX = 0.0 ! + ! A23 A(6,7,9) 122.7552 -DE/DX = 0.0 ! + ! A24 A(8,7,9) 121.1737 -DE/DX = 0.0 ! + ! A25 A(7,8,17) 123.1022 -DE/DX = 0.0 ! + ! A26 A(7,8,18) 118.9108 -DE/DX = 0.0 ! + ! A27 A(17,8,18) 117.9869 -DE/DX = 0.0 ! + ! A28 A(1,10,6) 117.57 -DE/DX = 0.0 ! + ! A29 A(1,10,19) 120.0905 -DE/DX = 0.0 ! + ! A30 A(6,10,19) 122.3395 -DE/DX = 0.0 ! + ! D1 D(10,1,2,3) -0.001 -DE/DX = 0.0 ! + ! D2 D(10,1,2,12) 179.9817 -DE/DX = 0.0 ! + ! D3 D(11,1,2,3) -180.001 -DE/DX = 0.0 ! + ! D4 D(11,1,2,12) -0.0184 -DE/DX = 0.0 ! + ! D5 D(2,1,10,6) -0.0088 -DE/DX = 0.0 ! + ! D6 D(2,1,10,19) -180.005 -DE/DX = 0.0 ! + ! D7 D(11,1,10,6) 179.9913 -DE/DX = 0.0 ! + ! D8 D(11,1,10,19) -0.0049 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) -179.9196 -DE/DX = 0.0 ! + ! D10 D(1,2,3,5) 0.0055 -DE/DX = 0.0 ! + ! D11 D(12,2,3,4) 0.0963 -DE/DX = 0.0 ! + ! D12 D(12,2,3,5) -179.9786 -DE/DX = 0.0 ! + ! D13 D(2,3,4,13) 59.9563 -DE/DX = 0.0 ! + ! D14 D(2,3,4,14) -59.7578 -DE/DX = 0.0 ! + ! D15 D(2,3,4,15) -179.8986 -DE/DX = 0.0 ! + ! D16 D(5,3,4,13) -119.9674 -DE/DX = 0.0 ! + ! D17 D(5,3,4,14) 120.3185 -DE/DX = 0.0 ! + ! D18 D(5,3,4,15) 0.1777 -DE/DX = 0.0 ! + ! D19 D(2,3,5,6) 0.0005 -DE/DX = 0.0 ! + ! D20 D(2,3,5,16) -180.0022 -DE/DX = 0.0 ! + ! D21 D(4,3,5,6) 179.9231 -DE/DX = 0.0 ! + ! D22 D(4,3,5,16) -0.0796 -DE/DX = 0.0 ! + ! D23 D(3,5,6,7) 179.9892 -DE/DX = 0.0 ! + ! D24 D(3,5,6,10) -0.0105 -DE/DX = 0.0 ! + ! D25 D(16,5,6,7) -0.008 -DE/DX = 0.0 ! + ! D26 D(16,5,6,10) 179.9923 -DE/DX = 0.0 ! + ! D27 D(5,6,7,8) -179.9849 -DE/DX = 0.0 ! + ! D28 D(5,6,7,9) 0.0202 -DE/DX = 0.0 ! + ! D29 D(10,6,7,8) 0.0147 -DE/DX = 0.0 ! + ! D30 D(10,6,7,9) -179.9801 -DE/DX = 0.0 ! + ! D31 D(5,6,10,1) 0.0143 -DE/DX = 0.0 ! + ! D32 D(5,6,10,19) 180.0104 -DE/DX = 0.0 ! + ! D33 D(7,6,10,1) -179.9853 -DE/DX = 0.0 ! + ! D34 D(7,6,10,19) 0.0108 -DE/DX = 0.0 ! + ! D35 D(6,7,8,17) 0.0416 -DE/DX = 0.0 ! + ! D36 D(6,7,8,18) 179.9717 -DE/DX = 0.0 ! + ! D37 D(9,7,8,17) -179.9634 -DE/DX = 0.0 ! + ! D38 D(9,7,8,18) -0.0333 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.499638 1.780557 0.364879 + 2 6 0 -1.633297 1.050429 0.077680 + 3 7 0 -1.519479 -0.320646 -0.185309 + 4 6 0 -2.720830 -1.064975 -0.485550 + 5 6 0 -0.307890 -0.912994 -0.155587 + 6 6 0 0.850520 -0.230179 0.125233 + 7 6 0 2.101883 -1.017191 0.120782 + 8 7 0 3.236475 -0.332571 0.399356 + 9 8 0 2.128874 -2.228858 -0.120886 + 10 6 0 0.765149 1.189947 0.401413 + 11 1 0 -0.614437 2.847154 0.566212 + 12 1 0 -2.637868 1.463772 0.037693 + 13 1 0 -3.208813 -0.654047 -1.381677 + 14 1 0 -3.426918 -1.002532 0.355580 + 15 1 0 -2.467144 -2.114550 -0.664232 + 16 1 0 -0.280522 -1.981280 -0.368020 + 17 1 0 3.248087 0.655886 0.601214 + 18 1 0 4.116264 -0.828493 0.408278 + 19 1 0 1.642483 1.792373 0.631143 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.378678 0.000000 + 3 N 2.399549 1.400701 0.000000 + 4 C 3.708635 2.444359 1.444789 0.000000 + 5 C 2.750068 2.380367 1.348965 2.440134 0.000000 + 6 C 2.433807 2.794917 2.391969 3.718129 1.373685 + 7 C 3.828171 4.269482 3.700423 4.860914 2.427806 + 8 N 4.292440 5.072557 4.791771 6.067038 3.634195 + 9 O 4.818761 4.994705 4.117754 5.000723 2.769570 + 10 C 1.396367 2.424214 2.801011 4.245401 2.425701 + 11 H 1.091486 2.122489 3.379177 4.565944 3.841051 + 12 H 2.186192 1.087022 2.117704 2.583646 3.333943 + 13 H 4.039478 2.741753 2.096736 1.100015 3.160016 + 14 H 4.039138 2.740247 2.096629 1.099981 3.161905 + 15 H 4.483527 3.356014 2.084593 1.094482 2.522863 + 16 H 3.838824 3.349613 2.079929 2.609316 1.089546 + 17 H 3.919972 4.925206 4.929697 6.306376 3.959685 + 18 H 5.302413 6.057813 5.689627 6.899327 4.460743 + 19 H 2.158638 3.404047 3.889659 5.333849 3.426648 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478282 0.000000 + 8 N 2.403832 1.354107 0.000000 + 9 O 2.385264 1.235827 2.256842 0.000000 + 10 C 1.449249 2.595587 2.902674 3.717630 0.000000 + 11 H 3.436646 4.744467 4.996800 5.810659 2.162579 + 12 H 3.878916 5.350451 6.153499 6.031790 3.433337 + 13 H 4.350704 5.531071 6.694562 5.706183 4.729915 + 14 H 4.352708 5.533804 6.697131 5.709441 4.731014 + 15 H 3.896281 4.764080 6.069427 4.629436 4.743736 + 16 H 2.142174 2.616152 3.959340 2.434658 3.426681 + 17 H 2.599999 2.084175 1.008924 3.177391 2.547571 + 18 H 3.332143 2.043525 1.009974 2.488124 3.912048 + 19 H 2.230217 2.892260 2.666444 4.119761 1.088764 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507459 0.000000 + 13 H 4.773202 2.612612 0.000000 + 14 H 4.772263 2.608889 1.785237 0.000000 + 15 H 5.437373 3.650511 1.788259 1.788230 0.000000 + 16 H 4.929306 4.194051 3.371043 3.373626 2.210615 + 17 H 4.440943 5.967806 6.880358 6.882323 6.476151 + 18 H 5.992901 7.142137 7.542621 7.545374 6.793047 + 19 H 2.492081 4.333771 5.794091 5.795365 5.816450 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.510558 0.000000 + 18 H 4.611213 1.730415 0.000000 + 19 H 4.351636 1.967349 3.610845 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.064191 1.891901 0.000095 + 2 6 0 2.061588 0.940086 -0.000441 + 3 7 0 1.716208 -0.417366 -0.000620 + 4 6 0 2.778305 -1.396836 0.000600 + 5 6 0 0.417170 -0.780970 -0.000379 + 6 6 0 -0.612755 0.128022 0.000032 + 7 6 0 -1.984210 -0.423730 0.000005 + 8 7 0 -2.990295 0.482580 0.000092 + 9 8 0 -2.216623 -1.637507 0.000003 + 10 6 0 -0.287166 1.540223 0.000447 + 11 1 0 1.358846 2.942862 0.000242 + 12 1 0 3.125427 1.163384 -0.001017 + 13 1 0 3.407280 -1.274631 0.894741 + 14 1 0 3.411121 -1.272497 -0.890490 + 15 1 0 2.348985 -2.403599 -0.001535 + 16 1 0 0.208710 -1.850388 -0.000572 + 17 1 0 -2.834009 1.479326 -0.000444 + 18 1 0 -3.944809 0.152503 -0.000359 + 19 1 0 -1.052693 2.314416 0.000950 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5923656 0.9632151 0.7054265 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.17050 -14.45643 -14.40326 -10.32903 -10.28265 + Alpha occ. eigenvalues -- -10.26307 -10.26038 -10.24016 -10.23853 -10.23083 + Alpha occ. eigenvalues -- -1.04283 -1.00805 -0.91103 -0.83658 -0.79233 + Alpha occ. eigenvalues -- -0.73008 -0.68228 -0.63892 -0.60510 -0.56251 + Alpha occ. eigenvalues -- -0.53114 -0.50495 -0.48852 -0.48492 -0.46507 + Alpha occ. eigenvalues -- -0.45390 -0.43285 -0.42709 -0.40510 -0.39060 + Alpha occ. eigenvalues -- -0.38589 -0.36682 -0.31077 -0.28915 -0.28021 + Alpha occ. eigenvalues -- -0.26941 -0.13354 + Alpha virt. eigenvalues -- -0.03220 0.02844 0.04312 0.04811 0.05856 + Alpha virt. eigenvalues -- 0.07610 0.08218 0.08542 0.10231 0.11160 + Alpha virt. eigenvalues -- 0.11308 0.12356 0.12385 0.13732 0.14645 + Alpha virt. eigenvalues -- 0.14856 0.16313 0.16447 0.17947 0.17992 + Alpha virt. eigenvalues -- 0.18826 0.19969 0.20286 0.20454 0.22171 + Alpha virt. eigenvalues -- 0.22942 0.22997 0.24276 0.24712 0.25570 + Alpha virt. eigenvalues -- 0.25788 0.27568 0.27577 0.28900 0.29115 + Alpha virt. eigenvalues -- 0.29560 0.30771 0.31269 0.31341 0.32698 + Alpha virt. eigenvalues -- 0.33432 0.33716 0.35524 0.35629 0.36202 + Alpha virt. eigenvalues -- 0.36420 0.36623 0.36759 0.37842 0.38235 + Alpha virt. eigenvalues -- 0.38861 0.39334 0.40187 0.41014 0.41192 + Alpha virt. eigenvalues -- 0.41343 0.41984 0.42548 0.42838 0.43530 + Alpha virt. eigenvalues -- 0.43584 0.43997 0.45538 0.47345 0.47726 + Alpha virt. eigenvalues -- 0.48235 0.48999 0.49196 0.49968 0.50437 + Alpha virt. eigenvalues -- 0.50813 0.51745 0.51750 0.52910 0.54215 + Alpha virt. eigenvalues -- 0.54427 0.55278 0.56414 0.56865 0.57240 + Alpha virt. eigenvalues -- 0.58606 0.59498 0.59698 0.61069 0.61328 + Alpha virt. eigenvalues -- 0.63681 0.63841 0.65038 0.66605 0.67153 + Alpha virt. eigenvalues -- 0.68714 0.69032 0.70041 0.70243 0.71708 + Alpha virt. eigenvalues -- 0.72052 0.72331 0.73580 0.74587 0.75926 + Alpha virt. eigenvalues -- 0.75984 0.76247 0.77872 0.78262 0.80052 + Alpha virt. eigenvalues -- 0.80765 0.82059 0.84497 0.85205 0.86099 + Alpha virt. eigenvalues -- 0.88812 0.90982 0.91678 0.95000 0.95986 + Alpha virt. eigenvalues -- 0.97199 0.97900 0.99211 0.99690 1.00585 + Alpha virt. eigenvalues -- 1.01840 1.04731 1.05340 1.06202 1.07572 + Alpha virt. eigenvalues -- 1.07983 1.10845 1.11532 1.11886 1.13697 + Alpha virt. eigenvalues -- 1.13959 1.17124 1.19053 1.21392 1.22215 + Alpha virt. eigenvalues -- 1.23682 1.24662 1.25388 1.28640 1.29873 + Alpha virt. eigenvalues -- 1.32863 1.33429 1.35668 1.36773 1.37417 + Alpha virt. eigenvalues -- 1.38776 1.42180 1.48397 1.50358 1.54066 + Alpha virt. eigenvalues -- 1.58027 1.58463 1.59539 1.60513 1.60746 + Alpha virt. eigenvalues -- 1.62306 1.63058 1.64929 1.67787 1.68281 + Alpha virt. eigenvalues -- 1.69297 1.70101 1.74116 1.74635 1.76355 + Alpha virt. eigenvalues -- 1.77785 1.78416 1.78625 1.82921 1.83652 + Alpha virt. eigenvalues -- 1.84773 1.86112 1.93064 1.93809 1.94001 + Alpha virt. eigenvalues -- 1.95886 1.98484 1.99485 2.00314 2.00756 + Alpha virt. eigenvalues -- 2.03691 2.04409 2.05303 2.06818 2.08126 + Alpha virt. eigenvalues -- 2.09391 2.12672 2.13464 2.14728 2.18121 + Alpha virt. eigenvalues -- 2.21256 2.22027 2.23092 2.23839 2.26245 + Alpha virt. eigenvalues -- 2.27774 2.32646 2.36632 2.38581 2.41219 + Alpha virt. eigenvalues -- 2.41624 2.44756 2.45747 2.50070 2.51514 + Alpha virt. eigenvalues -- 2.54248 2.54581 2.55322 2.58193 2.63647 + Alpha virt. eigenvalues -- 2.65941 2.69346 2.71861 2.74849 2.74963 + Alpha virt. eigenvalues -- 2.77661 2.84701 2.86803 2.88810 2.95552 + Alpha virt. eigenvalues -- 2.95635 3.00224 3.01931 3.05686 3.07011 + Alpha virt. eigenvalues -- 3.11423 3.13925 3.16986 3.18688 3.21840 + Alpha virt. eigenvalues -- 3.23242 3.25883 3.35329 3.42078 3.55533 + Alpha virt. eigenvalues -- 3.61167 3.75696 3.88036 + Beta occ. eigenvalues -- -19.16921 -14.45159 -14.40329 -10.32874 -10.28283 + Beta occ. eigenvalues -- -10.26341 -10.25392 -10.24294 -10.23758 -10.22333 + Beta occ. eigenvalues -- -1.04084 -0.99971 -0.91031 -0.82998 -0.78618 + Beta occ. eigenvalues -- -0.72582 -0.67603 -0.63111 -0.60382 -0.56143 + Beta occ. eigenvalues -- -0.52900 -0.49915 -0.48549 -0.47105 -0.46229 + Beta occ. eigenvalues -- -0.45328 -0.42686 -0.42537 -0.40439 -0.38726 + Beta occ. eigenvalues -- -0.37469 -0.36452 -0.28786 -0.27563 -0.26800 + Beta occ. eigenvalues -- -0.26435 + Beta virt. eigenvalues -- -0.03691 -0.02609 0.03005 0.04958 0.05662 + Beta virt. eigenvalues -- 0.05963 0.07721 0.08438 0.08693 0.10373 + Beta virt. eigenvalues -- 0.11316 0.11408 0.12570 0.13054 0.13907 + Beta virt. eigenvalues -- 0.14788 0.16142 0.16411 0.16798 0.18098 + Beta virt. eigenvalues -- 0.18750 0.19005 0.20367 0.20562 0.20855 + Beta virt. eigenvalues -- 0.22277 0.23177 0.23279 0.24527 0.24809 + Beta virt. eigenvalues -- 0.25931 0.26055 0.27771 0.28017 0.29174 + Beta virt. eigenvalues -- 0.29397 0.29855 0.30960 0.31645 0.31649 + Beta virt. eigenvalues -- 0.32966 0.33938 0.34046 0.35665 0.35768 + Beta virt. eigenvalues -- 0.36344 0.36589 0.36911 0.36973 0.38104 + Beta virt. eigenvalues -- 0.38565 0.39029 0.39689 0.40556 0.41308 + Beta virt. eigenvalues -- 0.41375 0.41539 0.42433 0.42824 0.43039 + Beta virt. eigenvalues -- 0.43923 0.43942 0.44306 0.45749 0.47526 + Beta virt. eigenvalues -- 0.47984 0.48300 0.49161 0.49543 0.50218 + Beta virt. eigenvalues -- 0.50816 0.50909 0.51902 0.52068 0.53012 + Beta virt. eigenvalues -- 0.54583 0.54708 0.55452 0.56634 0.57169 + Beta virt. eigenvalues -- 0.57372 0.58736 0.59607 0.59819 0.61270 + Beta virt. eigenvalues -- 0.61703 0.63859 0.64458 0.65275 0.66912 + Beta virt. eigenvalues -- 0.67401 0.68870 0.69463 0.70261 0.70459 + Beta virt. eigenvalues -- 0.71914 0.72231 0.72541 0.73828 0.74717 + Beta virt. eigenvalues -- 0.76073 0.76470 0.76569 0.78027 0.78569 + Beta virt. eigenvalues -- 0.80196 0.81664 0.82214 0.84597 0.85350 + Beta virt. eigenvalues -- 0.86638 0.88962 0.91110 0.91794 0.95107 + Beta virt. eigenvalues -- 0.96011 0.98159 0.98629 0.99260 0.99772 + Beta virt. eigenvalues -- 1.01516 1.02092 1.04786 1.05656 1.06274 + Beta virt. eigenvalues -- 1.08159 1.08215 1.11325 1.11999 1.12288 + Beta virt. eigenvalues -- 1.14265 1.14943 1.17329 1.19546 1.21498 + Beta virt. eigenvalues -- 1.22311 1.23771 1.24905 1.25756 1.28888 + Beta virt. eigenvalues -- 1.30247 1.33121 1.33882 1.36131 1.36993 + Beta virt. eigenvalues -- 1.38329 1.38945 1.42373 1.48885 1.50630 + Beta virt. eigenvalues -- 1.54825 1.58625 1.58696 1.60213 1.60896 + Beta virt. eigenvalues -- 1.61162 1.62569 1.63250 1.65295 1.67991 + Beta virt. eigenvalues -- 1.68588 1.69720 1.70455 1.74528 1.74960 + Beta virt. eigenvalues -- 1.76556 1.77946 1.78816 1.78870 1.83145 + Beta virt. eigenvalues -- 1.83948 1.85123 1.86220 1.93264 1.94224 + Beta virt. eigenvalues -- 1.94260 1.96273 1.98652 1.99743 2.00693 + Beta virt. eigenvalues -- 2.01062 2.04375 2.05172 2.05506 2.07060 + Beta virt. eigenvalues -- 2.08514 2.10258 2.13387 2.13893 2.15318 + Beta virt. eigenvalues -- 2.18352 2.21319 2.22106 2.23758 2.24097 + Beta virt. eigenvalues -- 2.26422 2.27912 2.32955 2.38005 2.38670 + Beta virt. eigenvalues -- 2.41423 2.42088 2.44842 2.46526 2.50158 + Beta virt. eigenvalues -- 2.52186 2.54686 2.55756 2.55780 2.58380 + Beta virt. eigenvalues -- 2.63784 2.65984 2.69597 2.71993 2.75089 + Beta virt. eigenvalues -- 2.76379 2.77761 2.85689 2.86854 2.89601 + Beta virt. eigenvalues -- 2.95932 2.96160 3.00632 3.02242 3.05774 + Beta virt. eigenvalues -- 3.07162 3.11598 3.14237 3.17112 3.19388 + Beta virt. eigenvalues -- 3.22181 3.23487 3.26178 3.35362 3.42289 + Beta virt. eigenvalues -- 3.55625 3.61275 3.75854 3.88144 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 8.283657 -1.013069 0.001946 -0.036165 0.062587 0.103801 + 2 C -1.013069 6.342762 -0.047058 -0.102428 -0.307003 -0.202858 + 3 N 0.001946 -0.047058 8.364444 0.440591 -0.065871 -0.430808 + 4 C -0.036165 -0.102428 0.440591 4.398840 -0.163591 -0.077735 + 5 C 0.062587 -0.307003 -0.065871 -0.163591 6.913361 -0.325561 + 6 C 0.103801 -0.202858 -0.430808 -0.077735 -0.325561 9.290803 + 7 C 0.107445 0.040169 0.083796 0.001369 -0.400492 -1.189549 + 8 N 0.009851 0.000910 0.002391 -0.000168 0.008600 0.104355 + 9 O -0.022150 0.001794 0.030334 -0.002787 -0.131181 -0.062637 + 10 C -0.306946 0.240248 0.142133 -0.020346 -0.335717 0.482639 + 11 H -0.016636 -0.110897 0.126596 -0.000329 0.021143 -0.167601 + 12 H -0.499985 0.535395 -0.404435 -0.008699 0.116868 0.144209 + 13 H 0.005636 0.033544 0.067901 0.249005 -0.003421 0.003002 + 14 H 0.005583 0.034080 0.067440 0.248413 -0.003408 0.003052 + 15 H 0.008477 0.016621 0.020699 0.284664 0.048471 0.016220 + 16 H 0.010947 0.090721 -0.290999 0.037061 -0.098464 -0.241884 + 17 H 0.012887 0.001411 0.001942 -0.000023 -0.024983 -0.107539 + 18 H -0.002377 -0.000126 -0.000507 0.000007 0.006312 0.059507 + 19 H -0.595713 0.083653 -0.072251 0.002095 0.084430 -0.225478 + 7 8 9 10 11 12 + 1 C 0.107445 0.009851 -0.022150 -0.306946 -0.016636 -0.499985 + 2 C 0.040169 0.000910 0.001794 0.240248 -0.110897 0.535395 + 3 N 0.083796 0.002391 0.030334 0.142133 0.126596 -0.404435 + 4 C 0.001369 -0.000168 -0.002787 -0.020346 -0.000329 -0.008699 + 5 C -0.400492 0.008600 -0.131181 -0.335717 0.021143 0.116868 + 6 C -1.189549 0.104355 -0.062637 0.482639 -0.167601 0.144209 + 7 C 6.923676 -0.012110 0.221296 -0.546539 -0.010915 -0.001145 + 8 N -0.012110 6.102450 0.028280 0.003568 0.001312 -0.000094 + 9 O 0.221296 0.028280 8.626153 0.009035 0.002150 -0.000762 + 10 C -0.546539 0.003568 0.009035 6.598540 0.059039 -0.004135 + 11 H -0.010915 0.001312 0.002150 0.059039 1.450355 -0.200926 + 12 H -0.001145 -0.000094 -0.000762 -0.004135 -0.200926 1.616386 + 13 H 0.000291 -0.000005 -0.000120 0.000970 0.000286 -0.025425 + 14 H 0.000287 -0.000005 -0.000119 0.001000 0.000284 -0.025308 + 15 H -0.001242 0.000033 0.001221 0.000722 -0.000090 0.016889 + 16 H -0.077204 0.008309 0.070012 -0.011083 -0.004060 0.015539 + 17 H 0.238754 0.267711 -0.027075 -0.035792 0.001232 -0.000057 + 18 H -0.195494 0.510183 0.009197 0.035835 -0.000170 0.000003 + 19 H -0.084614 -0.044237 -0.012854 -0.281571 -0.173781 0.024940 + 13 14 15 16 17 18 + 1 C 0.005636 0.005583 0.008477 0.010947 0.012887 -0.002377 + 2 C 0.033544 0.034080 0.016621 0.090721 0.001411 -0.000126 + 3 N 0.067901 0.067440 0.020699 -0.290999 0.001942 -0.000507 + 4 C 0.249005 0.248413 0.284664 0.037061 -0.000023 0.000007 + 5 C -0.003421 -0.003408 0.048471 -0.098464 -0.024983 0.006312 + 6 C 0.003002 0.003052 0.016220 -0.241884 -0.107539 0.059507 + 7 C 0.000291 0.000287 -0.001242 -0.077204 0.238754 -0.195494 + 8 N -0.000005 -0.000005 0.000033 0.008309 0.267711 0.510183 + 9 O -0.000120 -0.000119 0.001221 0.070012 -0.027075 0.009197 + 10 C 0.000970 0.001000 0.000722 -0.011083 -0.035792 0.035835 + 11 H 0.000286 0.000284 -0.000090 -0.004060 0.001232 -0.000170 + 12 H -0.025425 -0.025308 0.016889 0.015539 -0.000057 0.000003 + 13 H 0.633447 -0.018208 -0.043601 0.004610 0.000001 0.000001 + 14 H -0.018208 0.633096 -0.043688 0.004743 0.000001 0.000001 + 15 H -0.043601 -0.043688 0.764762 0.003414 -0.000003 0.000001 + 16 H 0.004610 0.004743 0.003414 1.297385 -0.000288 0.000666 + 17 H 0.000001 0.000001 -0.000003 -0.000288 1.271386 -0.480013 + 18 H 0.000001 0.000001 0.000001 0.000666 -0.480013 1.037351 + 19 H -0.000049 -0.000049 -0.000123 0.005453 -0.029255 0.002140 + 19 + 1 C -0.595713 + 2 C 0.083653 + 3 N -0.072251 + 4 C 0.002095 + 5 C 0.084430 + 6 C -0.225478 + 7 C -0.084614 + 8 N -0.044237 + 9 O -0.012854 + 10 C -0.281571 + 11 H -0.173781 + 12 H 0.024940 + 13 H -0.000049 + 14 H -0.000049 + 15 H -0.000123 + 16 H 0.005453 + 17 H -0.029255 + 18 H 0.002140 + 19 H 1.750586 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C -0.500157 0.044346 0.056020 -0.000247 0.048453 -0.042903 + 2 C 0.044346 0.577411 -0.113594 0.007734 -0.004792 0.046431 + 3 N 0.056020 -0.113594 0.160514 -0.019638 -0.008196 0.003802 + 4 C -0.000247 0.007734 -0.019638 -0.031328 0.012794 0.001028 + 5 C 0.048453 -0.004792 -0.008196 0.012794 -0.019925 0.008871 + 6 C -0.042903 0.046431 0.003802 0.001028 0.008871 0.147247 + 7 C -0.013352 -0.001878 0.000540 -0.000407 0.005989 0.036831 + 8 N -0.000132 -0.000164 -0.000204 0.000004 -0.000799 -0.004442 + 9 O 0.000635 -0.000211 -0.001337 0.000012 -0.005713 -0.007022 + 10 C 0.050455 -0.037649 0.019112 -0.000944 -0.023295 -0.104389 + 11 H 0.010816 -0.019406 -0.004052 -0.000391 -0.003422 -0.007112 + 12 H 0.020241 0.069052 0.025072 -0.001367 -0.006289 -0.007927 + 13 H -0.000921 0.002742 -0.002116 0.002782 -0.000454 -0.000201 + 14 H -0.000931 0.002752 -0.002089 0.002778 -0.000458 -0.000200 + 15 H -0.001042 -0.001833 0.008198 0.001859 -0.003275 -0.000070 + 16 H -0.009841 0.003561 0.019452 0.003219 -0.003936 -0.004780 + 17 H 0.000257 0.000131 0.000100 0.000000 -0.000035 0.000401 + 18 H 0.000010 0.000009 0.000028 -0.000000 -0.000064 0.000717 + 19 H 0.008977 -0.004163 -0.006034 0.000087 -0.003653 -0.040147 + 7 8 9 10 11 12 + 1 C -0.013352 -0.000132 0.000635 0.050455 0.010816 0.020241 + 2 C -0.001878 -0.000164 -0.000211 -0.037649 -0.019406 0.069052 + 3 N 0.000540 -0.000204 -0.001337 0.019112 -0.004052 0.025072 + 4 C -0.000407 0.000004 0.000012 -0.000944 -0.000391 -0.001367 + 5 C 0.005989 -0.000799 -0.005713 -0.023295 -0.003422 -0.006289 + 6 C 0.036831 -0.004442 -0.007022 -0.104389 -0.007112 -0.007927 + 7 C 0.029858 0.000523 -0.010339 -0.021581 0.000328 -0.000171 + 8 N 0.000523 -0.001238 0.000883 0.002112 -0.000078 0.000010 + 9 O -0.010339 0.000883 0.054425 0.002334 -0.000001 -0.000010 + 10 C -0.021581 0.002112 0.002334 0.812964 0.026064 -0.013395 + 11 H 0.000328 -0.000078 -0.000001 0.026064 0.035812 0.009828 + 12 H -0.000171 0.000010 -0.000010 -0.013395 0.009828 -0.151455 + 13 H -0.000000 0.000000 0.000011 0.000015 -0.000013 0.002688 + 14 H -0.000001 0.000000 0.000012 0.000014 -0.000014 0.002702 + 15 H 0.000034 0.000001 0.000026 -0.000048 0.000033 -0.000989 + 16 H -0.001681 0.000190 0.003325 0.001972 0.000388 -0.002983 + 17 H -0.000205 0.000452 0.000358 0.002924 0.000193 -0.000005 + 18 H -0.000958 0.001141 0.001369 -0.000194 0.000003 -0.000000 + 19 H -0.001057 -0.001809 -0.001850 -0.049311 -0.029751 -0.000212 + 13 14 15 16 17 18 + 1 C -0.000921 -0.000931 -0.001042 -0.009841 0.000257 0.000010 + 2 C 0.002742 0.002752 -0.001833 0.003561 0.000131 0.000009 + 3 N -0.002116 -0.002089 0.008198 0.019452 0.000100 0.000028 + 4 C 0.002782 0.002778 0.001859 0.003219 0.000000 -0.000000 + 5 C -0.000454 -0.000458 -0.003275 -0.003936 -0.000035 -0.000064 + 6 C -0.000201 -0.000200 -0.000070 -0.004780 0.000401 0.000717 + 7 C -0.000000 -0.000001 0.000034 -0.001681 -0.000205 -0.000958 + 8 N 0.000000 0.000000 0.000001 0.000190 0.000452 0.001141 + 9 O 0.000011 0.000012 0.000026 0.003325 0.000358 0.001369 + 10 C 0.000015 0.000014 -0.000048 0.001972 0.002924 -0.000194 + 11 H -0.000013 -0.000014 0.000033 0.000388 0.000193 0.000003 + 12 H 0.002688 0.002702 -0.000989 -0.002983 -0.000005 -0.000000 + 13 H 0.010055 0.000325 -0.000590 0.000257 -0.000000 -0.000000 + 14 H 0.000325 0.010017 -0.000606 0.000265 -0.000000 -0.000000 + 15 H -0.000590 -0.000606 -0.001819 -0.001319 -0.000000 -0.000000 + 16 H 0.000257 0.000265 -0.001319 -0.012483 -0.000086 -0.000071 + 17 H -0.000000 -0.000000 -0.000000 -0.000086 0.000193 0.000606 + 18 H -0.000000 -0.000000 -0.000000 -0.000071 0.000606 -0.002030 + 19 H 0.000015 0.000015 0.000013 0.001142 -0.000741 0.000333 + 19 + 1 C 0.008977 + 2 C -0.004163 + 3 N -0.006034 + 4 C 0.000087 + 5 C -0.003653 + 6 C -0.040147 + 7 C -0.001057 + 8 N -0.001809 + 9 O -0.001850 + 10 C -0.049311 + 11 H -0.029751 + 12 H -0.000212 + 13 H 0.000015 + 14 H 0.000015 + 15 H 0.000013 + 16 H 0.001142 + 17 H -0.000741 + 18 H 0.000333 + 19 H 0.038705 + Mulliken charges and spin densities: + 1 2 + 1 C -0.119776 -0.329314 + 2 C 0.362130 0.570480 + 3 N -1.038283 0.135578 + 4 C 0.750225 -0.022025 + 5 C 0.597919 -0.008199 + 6 C -1.175938 0.026135 + 7 C 0.902221 0.022475 + 8 N 0.008667 -0.003550 + 9 O -0.739788 0.036907 + 10 C -0.031601 0.667159 + 11 H 0.023007 0.019225 + 12 H -0.299260 -0.055209 + 13 H 0.092135 0.014594 + 14 H 0.092805 0.014581 + 15 H -0.093449 -0.001428 + 16 H 0.175123 -0.003409 + 17 H -0.090296 0.004542 + 18 H 0.017481 0.000900 + 19 H 0.566679 -0.089442 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.096768 -0.310089 + 2 C 0.062870 0.515271 + 3 N -1.038283 0.135578 + 4 C 0.841717 0.005722 + 5 C 0.773042 -0.011608 + 6 C -1.175938 0.026135 + 7 C 0.902221 0.022475 + 8 N -0.064148 0.001892 + 9 O -0.739788 0.036907 + 10 C 0.535077 0.577717 + Electronic spatial extent (au): = 1576.6814 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.7125 Y= 2.7506 Z= -0.0017 Tot= 4.6205 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -43.8353 YY= -57.7994 ZZ= -63.4768 + XY= -15.8041 XZ= 0.0049 YZ= -0.0008 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 11.2019 YY= -2.7622 ZZ= -8.4397 + XY= -15.8041 XZ= 0.0049 YZ= -0.0008 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -10.5629 YYY= 13.8791 ZZZ= 0.0031 XYY= 18.3093 + XXY= 23.3791 XXZ= -0.0318 XZZ= -0.0918 YZZ= -6.6179 + YYZ= -0.0038 XYZ= -0.0008 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1108.9723 YYYY= -554.2322 ZZZZ= -74.5139 XXXY= -103.4546 + XXXZ= 0.0141 YYYX= -55.5968 YYYZ= 0.0256 ZZZX= 0.0257 + ZZZY= -0.0116 XXYY= -333.3296 XXZZ= -259.1056 YYZZ= -121.8575 + XXYZ= -0.0287 YYXZ= 0.0001 ZZXY= -5.2862 + N-N= 5.054039929363D+02 E-N=-2.071543528508D+03 KE= 4.512318338650D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.05580 -62.72943 -22.38342 -20.92428 + 2 C(13) 0.07054 79.30606 28.29837 26.45365 + 3 N(14) 0.06175 19.95155 7.11921 6.65512 + 4 C(13) -0.01140 -12.82023 -4.57458 -4.27637 + 5 C(13) -0.01234 -13.87365 -4.95046 -4.62775 + 6 C(13) -0.00518 -5.82107 -2.07710 -1.94170 + 7 C(13) -0.00234 -2.63160 -0.93902 -0.87781 + 8 N(14) -0.00247 -0.79889 -0.28506 -0.26648 + 9 O(17) 0.01745 -10.57924 -3.77493 -3.52885 + 10 C(13) 0.08469 95.20583 33.97181 31.75725 + 11 H(1) 0.00203 9.07329 3.23758 3.02652 + 12 H(1) -0.00751 -33.55247 -11.97236 -11.19190 + 13 H(1) 0.00393 17.56330 6.26702 5.85849 + 14 H(1) 0.00391 17.49135 6.24135 5.83449 + 15 H(1) 0.00003 0.11240 0.04011 0.03749 + 16 H(1) -0.00040 -1.77817 -0.63450 -0.59313 + 17 H(1) -0.00004 -0.17365 -0.06196 -0.05792 + 18 H(1) -0.00011 -0.49897 -0.17804 -0.16644 + 19 H(1) -0.00820 -36.66541 -13.08313 -12.23026 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.087668 0.062257 -0.149925 + 2 Atom -0.230193 -0.236009 0.466202 + 3 Atom -0.256273 -0.253586 0.509859 + 4 Atom 0.001958 0.005543 -0.007501 + 5 Atom 0.005764 -0.006657 0.000893 + 6 Atom -0.050990 -0.044032 0.095022 + 7 Atom -0.012615 -0.013717 0.026332 + 8 Atom 0.004543 -0.003150 -0.001393 + 9 Atom -0.089897 -0.091434 0.181331 + 10 Atom -0.264639 -0.263803 0.528442 + 11 Atom 0.008228 -0.000799 -0.007429 + 12 Atom 0.027881 -0.029373 0.001492 + 13 Atom 0.002131 0.001491 -0.003622 + 14 Atom 0.002156 0.001476 -0.003632 + 15 Atom -0.002619 0.006202 -0.003583 + 16 Atom -0.000380 0.005341 -0.004961 + 17 Atom 0.006586 -0.003408 -0.003178 + 18 Atom 0.002909 -0.001224 -0.001685 + 19 Atom -0.001084 -0.001385 0.002470 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.006659 -0.000073 0.000048 + 2 Atom 0.003385 0.000369 -0.000019 + 3 Atom -0.001578 -0.000168 0.000309 + 4 Atom -0.007492 -0.000002 0.000000 + 5 Atom 0.001143 -0.000030 0.000003 + 6 Atom 0.003463 0.000040 -0.000077 + 7 Atom 0.005079 -0.000019 -0.000007 + 8 Atom 0.000787 -0.000008 0.000023 + 9 Atom 0.001159 -0.000027 0.000023 + 10 Atom -0.005134 0.000209 -0.000301 + 11 Atom -0.003221 -0.000006 0.000002 + 12 Atom 0.012630 -0.000013 -0.000010 + 13 Atom -0.005403 0.002421 -0.002465 + 14 Atom -0.005413 -0.002410 0.002452 + 15 Atom -0.003876 -0.000001 0.000002 + 16 Atom 0.001286 -0.000002 0.000000 + 17 Atom -0.001096 -0.000000 -0.000002 + 18 Atom 0.000252 0.000000 0.000001 + 19 Atom -0.035527 -0.000011 0.000009 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.1499 -20.119 -7.179 -6.711 0.0003 -0.0002 1.0000 + 1 C(13) Bbb 0.0606 8.134 2.903 2.713 0.2390 0.9710 0.0001 + Bcc 0.0893 11.984 4.276 3.997 0.9710 -0.2390 -0.0003 + + Baa -0.2376 -31.879 -11.375 -10.634 -0.4173 0.9088 0.0002 + 2 C(13) Bbb -0.2286 -30.681 -10.948 -10.234 0.9088 0.4173 -0.0005 + Bcc 0.4662 62.560 22.323 20.868 0.0005 -0.0000 1.0000 + + Baa -0.2570 -9.912 -3.537 -3.306 0.9078 0.4194 0.0000 + 3 N(14) Bbb -0.2529 -9.752 -3.480 -3.253 -0.4194 0.9078 -0.0005 + Bcc 0.5099 19.664 7.017 6.559 -0.0002 0.0004 1.0000 + + Baa -0.0075 -1.007 -0.359 -0.336 0.0003 0.0002 1.0000 + 4 C(13) Bbb -0.0040 -0.530 -0.189 -0.177 0.7851 0.6194 -0.0004 + Bcc 0.0115 1.537 0.548 0.513 -0.6194 0.7851 0.0001 + + Baa -0.0068 -0.907 -0.324 -0.303 -0.0909 0.9959 -0.0008 + 5 C(13) Bbb 0.0009 0.120 0.043 0.040 0.0059 0.0014 1.0000 + Bcc 0.0059 0.787 0.281 0.263 0.9958 0.0909 -0.0060 + + Baa -0.0524 -7.034 -2.510 -2.346 0.9243 -0.3816 -0.0005 + 6 C(13) Bbb -0.0426 -5.717 -2.040 -1.907 0.3816 0.9243 0.0004 + Bcc 0.0950 12.751 4.550 4.253 0.0003 -0.0006 1.0000 + + Baa -0.0183 -2.452 -0.875 -0.818 -0.6679 0.7443 -0.0002 + 7 C(13) Bbb -0.0081 -1.081 -0.386 -0.361 0.7443 0.6679 0.0006 + Bcc 0.0263 3.534 1.261 1.179 -0.0005 -0.0002 1.0000 + + Baa -0.0032 -0.125 -0.044 -0.042 -0.1008 0.9948 -0.0130 + 8 N(14) Bbb -0.0014 -0.054 -0.019 -0.018 -0.0004 0.0130 0.9999 + Bcc 0.0046 0.178 0.064 0.059 0.9949 0.1008 -0.0009 + + Baa -0.0921 6.661 2.377 2.222 -0.4730 0.8811 -0.0001 + 9 O(17) Bbb -0.0893 6.460 2.305 2.155 0.8811 0.4730 0.0000 + Bcc 0.1813 -13.121 -4.682 -4.377 -0.0001 0.0001 1.0000 + + Baa -0.2694 -36.147 -12.898 -12.057 0.7352 0.6778 0.0001 + 10 C(13) Bbb -0.2591 -34.765 -12.405 -11.596 -0.6778 0.7352 0.0005 + Bcc 0.5284 70.912 25.303 23.654 0.0003 -0.0004 1.0000 + + Baa -0.0074 -3.964 -1.414 -1.322 0.0003 -0.0002 1.0000 + 11 H(1) Bbb -0.0018 -0.977 -0.348 -0.326 0.3050 0.9524 0.0000 + Bcc 0.0093 4.940 1.763 1.648 0.9524 -0.3050 -0.0004 + + Baa -0.0320 -17.093 -6.099 -5.701 -0.2063 0.9785 0.0002 + 12 H(1) Bbb 0.0015 0.796 0.284 0.266 0.0005 -0.0001 1.0000 + Bcc 0.0305 16.296 5.815 5.436 0.9785 0.2063 -0.0005 + + Baa -0.0046 -2.477 -0.884 -0.826 -0.1182 0.2788 0.9530 + 13 H(1) Bbb -0.0036 -1.913 -0.683 -0.638 0.7077 0.6969 -0.1161 + Bcc 0.0082 4.391 1.567 1.465 0.6965 -0.6608 0.2797 + + Baa -0.0046 -2.478 -0.884 -0.826 0.1144 -0.2807 0.9530 + 14 H(1) Bbb -0.0036 -1.916 -0.684 -0.639 0.7070 0.6969 0.1204 + Bcc 0.0082 4.394 1.568 1.466 0.6979 -0.6599 -0.2781 + + Baa -0.0041 -2.177 -0.777 -0.726 0.9357 0.3528 0.0008 + 15 H(1) Bbb -0.0036 -1.912 -0.682 -0.638 -0.0007 -0.0005 1.0000 + Bcc 0.0077 4.089 1.459 1.364 -0.3528 0.9357 0.0002 + + Baa -0.0050 -2.647 -0.945 -0.883 0.0005 -0.0001 1.0000 + 16 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 0.9778 -0.2097 -0.0005 + Bcc 0.0056 2.997 1.069 1.000 0.2097 0.9778 -0.0000 + + Baa -0.0035 -1.881 -0.671 -0.628 0.1077 0.9942 0.0053 + 17 H(1) Bbb -0.0032 -1.696 -0.605 -0.566 -0.0006 -0.0053 1.0000 + Bcc 0.0067 3.577 1.276 1.193 0.9942 -0.1077 0.0000 + + Baa -0.0017 -0.899 -0.321 -0.300 0.0000 -0.0017 1.0000 + 18 H(1) Bbb -0.0012 -0.661 -0.236 -0.221 -0.0607 0.9982 0.0017 + Bcc 0.0029 1.560 0.557 0.520 0.9982 0.0607 0.0001 + + Baa -0.0368 -19.615 -6.999 -6.543 0.7056 0.7086 0.0000 + 19 H(1) Bbb 0.0025 1.318 0.470 0.440 0.0003 -0.0003 1.0000 + Bcc 0.0343 18.297 6.529 6.103 0.7086 -0.7056 -0.0004 + + + --------------------------------------------------------------------------------- + + Unable to Open any file for archive entry. + 1\1\GINC-EXP-10-26\FOpt\UPBE1PBE\GenECP\C7H9N2O1(2)\APLATT\11-Feb-2026 + \0\\# pbe1pbe emp=gd3bj genECP scrf=(smd,solvent=DMSO) opt freq\\A1a_r + ad_lowestE_conf_1_opt\\0,2\C,-0.4996379554,1.7805571964,0.3648789191\C + ,-1.6332965586,1.0504287911,0.077680104\N,-1.5194787941,-0.3206459758, + -0.1853088344\C,-2.7208296566,-1.0649752479,-0.4855499774\C,-0.3078899 + 648,-0.9129942627,-0.1555872623\C,0.8505202145,-0.2301787229,0.1252327 + 25\C,2.1018831542,-1.0171913161,0.1207821923\N,3.236474593,-0.33257124 + 26,0.3993562525\O,2.1288737053,-2.2288584857,-0.1208863205\C,0.7651494 + 12,1.1899474649,0.4014127504\H,-0.6144370695,2.8471535154,0.5662119104 + \H,-2.6378684591,1.4637716019,0.0376927466\H,-3.2088129553,-0.65404679 + 31,-1.3816765567\H,-3.4269176491,-1.002531944,0.3555798647\H,-2.467144 + 3292,-2.1145501878,-0.664232346\H,-0.2805221083,-1.9812800471,-0.36802 + 03852\H,3.248086769,0.6558855458,0.6012137054\H,4.1162644462,-0.828493 + 2639,0.408277843\H,1.6424832055,1.7923733743,0.6311426691\\Version=ES6 + 4L-G16RevC.01\State=2-A\HF=-456.0772013\S2=0.76858\S2-1=0.\S2A=0.75014 + 3\RMSD=6.826e-09\RMSF=2.078e-05\Dipole=-1.2510858,1.3140701,0.1117806\ + Quadrupole=11.6332386,-6.0765231,-5.5567154,8.7117007,3.9786078,1.1166 + 776\PG=C01 [X(C7H9N2O1)]\\@ + The archive entry for this job was punched. + + + THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS + TEND TO VANISH INTO THIN AIR. + -- R.S. MULLIKEN, J.C.P. 43,S2(1965) + Job cpu time: 0 days 2 hours 27 minutes 32.7 seconds. + Elapsed time: 0 days 0 hours 9 minutes 19.7 seconds. + File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 10 Scr= 1 + Normal termination of Gaussian 16 at Wed Feb 11 16:35:32 2026. + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/GenECP Freq + -------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-13,82=7,116=2,124=41,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + -------------------------- + A1a_rad_lowestE_conf_1_opt + -------------------------- + Charge = 0 Multiplicity = 2 + Redundant internal coordinates found in file. (old form). + C,0,-0.4996379554,1.7805571964,0.3648789191 + C,0,-1.6332965586,1.0504287911,0.077680104 + N,0,-1.5194787941,-0.3206459758,-0.1853088344 + C,0,-2.7208296566,-1.0649752479,-0.4855499774 + C,0,-0.3078899648,-0.9129942627,-0.1555872623 + C,0,0.8505202145,-0.2301787229,0.125232725 + C,0,2.1018831542,-1.0171913161,0.1207821923 + N,0,3.236474593,-0.3325712426,0.3993562525 + O,0,2.1288737053,-2.2288584857,-0.1208863205 + C,0,0.765149412,1.1899474649,0.4014127504 + H,0,-0.6144370695,2.8471535154,0.5662119104 + H,0,-2.6378684591,1.4637716019,0.0376927466 + H,0,-3.2088129553,-0.6540467931,-1.3816765567 + H,0,-3.4269176491,-1.002531944,0.3555798647 + H,0,-2.4671443292,-2.1145501878,-0.664232346 + H,0,-0.2805221083,-1.9812800471,-0.3680203852 + H,0,3.248086769,0.6558855458,0.6012137054 + H,0,4.1162644462,-0.8284932639,0.408277843 + H,0,1.6424832055,1.7923733743,0.6311426691 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3787 calculate D2E/DX2 analytically ! + ! R2 R(1,10) 1.3964 calculate D2E/DX2 analytically ! + ! R3 R(1,11) 1.0915 calculate D2E/DX2 analytically ! + ! R4 R(2,3) 1.4007 calculate D2E/DX2 analytically ! + ! R5 R(2,12) 1.087 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.4448 calculate D2E/DX2 analytically ! + ! R7 R(3,5) 1.349 calculate D2E/DX2 analytically ! + ! R8 R(4,13) 1.1 calculate D2E/DX2 analytically ! + ! R9 R(4,14) 1.1 calculate D2E/DX2 analytically ! + ! R10 R(4,15) 1.0945 calculate D2E/DX2 analytically ! + ! R11 R(5,6) 1.3737 calculate D2E/DX2 analytically ! + ! R12 R(5,16) 1.0895 calculate D2E/DX2 analytically ! + ! R13 R(6,7) 1.4783 calculate D2E/DX2 analytically ! + ! R14 R(6,10) 1.4492 calculate D2E/DX2 analytically ! + ! R15 R(7,8) 1.3541 calculate D2E/DX2 analytically ! + ! R16 R(7,9) 1.2358 calculate D2E/DX2 analytically ! + ! R17 R(8,17) 1.0089 calculate D2E/DX2 analytically ! + ! R18 R(8,18) 1.01 calculate D2E/DX2 analytically ! + ! R19 R(10,19) 1.0888 calculate D2E/DX2 analytically ! + ! A1 A(2,1,10) 121.7525 calculate D2E/DX2 analytically ! + ! A2 A(2,1,11) 117.9986 calculate D2E/DX2 analytically ! + ! A3 A(10,1,11) 120.2488 calculate D2E/DX2 analytically ! + ! A4 A(1,2,3) 119.3853 calculate D2E/DX2 analytically ! + ! A5 A(1,2,12) 124.4855 calculate D2E/DX2 analytically ! + ! A6 A(3,2,12) 116.1292 calculate D2E/DX2 analytically ! + ! A7 A(2,3,4) 118.4073 calculate D2E/DX2 analytically ! + ! A8 A(2,3,5) 119.9121 calculate D2E/DX2 analytically ! + ! A9 A(4,3,5) 121.6805 calculate D2E/DX2 analytically ! + ! A10 A(3,4,13) 110.2249 calculate D2E/DX2 analytically ! + ! A11 A(3,4,14) 110.2183 calculate D2E/DX2 analytically ! + ! A12 A(3,4,15) 109.5871 calculate D2E/DX2 analytically ! + ! A13 A(13,4,14) 108.4802 calculate D2E/DX2 analytically ! + ! A14 A(13,4,15) 109.1514 calculate D2E/DX2 analytically ! + ! A15 A(14,4,15) 109.1512 calculate D2E/DX2 analytically ! + ! A16 A(3,5,6) 122.9319 calculate D2E/DX2 analytically ! + ! A17 A(3,5,16) 116.6673 calculate D2E/DX2 analytically ! + ! A18 A(6,5,16) 120.4007 calculate D2E/DX2 analytically ! + ! A19 A(5,6,7) 116.6535 calculate D2E/DX2 analytically ! + ! A20 A(5,6,10) 118.4481 calculate D2E/DX2 analytically ! + ! A21 A(7,6,10) 124.8984 calculate D2E/DX2 analytically ! + ! A22 A(6,7,8) 116.0711 calculate D2E/DX2 analytically ! + ! A23 A(6,7,9) 122.7552 calculate D2E/DX2 analytically ! + ! A24 A(8,7,9) 121.1737 calculate D2E/DX2 analytically ! + ! A25 A(7,8,17) 123.1022 calculate D2E/DX2 analytically ! + ! A26 A(7,8,18) 118.9108 calculate D2E/DX2 analytically ! + ! A27 A(17,8,18) 117.9869 calculate D2E/DX2 analytically ! + ! A28 A(1,10,6) 117.57 calculate D2E/DX2 analytically ! + ! A29 A(1,10,19) 120.0905 calculate D2E/DX2 analytically ! + ! A30 A(6,10,19) 122.3395 calculate D2E/DX2 analytically ! + ! D1 D(10,1,2,3) -0.001 calculate D2E/DX2 analytically ! + ! D2 D(10,1,2,12) 179.9817 calculate D2E/DX2 analytically ! + ! D3 D(11,1,2,3) 179.999 calculate D2E/DX2 analytically ! + ! D4 D(11,1,2,12) -0.0184 calculate D2E/DX2 analytically ! + ! D5 D(2,1,10,6) -0.0088 calculate D2E/DX2 analytically ! + ! D6 D(2,1,10,19) 179.995 calculate D2E/DX2 analytically ! + ! D7 D(11,1,10,6) 179.9913 calculate D2E/DX2 analytically ! + ! D8 D(11,1,10,19) -0.0049 calculate D2E/DX2 analytically ! + ! D9 D(1,2,3,4) -179.9196 calculate D2E/DX2 analytically ! + ! D10 D(1,2,3,5) 0.0055 calculate D2E/DX2 analytically ! + ! D11 D(12,2,3,4) 0.0963 calculate D2E/DX2 analytically ! + ! D12 D(12,2,3,5) -179.9786 calculate D2E/DX2 analytically ! + ! D13 D(2,3,4,13) 59.9563 calculate D2E/DX2 analytically ! + ! D14 D(2,3,4,14) -59.7578 calculate D2E/DX2 analytically ! + ! D15 D(2,3,4,15) -179.8986 calculate D2E/DX2 analytically ! + ! D16 D(5,3,4,13) -119.9674 calculate D2E/DX2 analytically ! + ! D17 D(5,3,4,14) 120.3185 calculate D2E/DX2 analytically ! + ! D18 D(5,3,4,15) 0.1777 calculate D2E/DX2 analytically ! + ! D19 D(2,3,5,6) 0.0005 calculate D2E/DX2 analytically ! + ! D20 D(2,3,5,16) 179.9978 calculate D2E/DX2 analytically ! + ! D21 D(4,3,5,6) 179.9231 calculate D2E/DX2 analytically ! + ! D22 D(4,3,5,16) -0.0796 calculate D2E/DX2 analytically ! + ! D23 D(3,5,6,7) 179.9892 calculate D2E/DX2 analytically ! + ! D24 D(3,5,6,10) -0.0105 calculate D2E/DX2 analytically ! + ! D25 D(16,5,6,7) -0.008 calculate D2E/DX2 analytically ! + ! D26 D(16,5,6,10) 179.9923 calculate D2E/DX2 analytically ! + ! D27 D(5,6,7,8) -179.9849 calculate D2E/DX2 analytically ! + ! D28 D(5,6,7,9) 0.0202 calculate D2E/DX2 analytically ! + ! D29 D(10,6,7,8) 0.0147 calculate D2E/DX2 analytically ! + ! D30 D(10,6,7,9) -179.9801 calculate D2E/DX2 analytically ! + ! D31 D(5,6,10,1) 0.0143 calculate D2E/DX2 analytically ! + ! D32 D(5,6,10,19) -179.9896 calculate D2E/DX2 analytically ! + ! D33 D(7,6,10,1) -179.9853 calculate D2E/DX2 analytically ! + ! D34 D(7,6,10,19) 0.0108 calculate D2E/DX2 analytically ! + ! D35 D(6,7,8,17) 0.0416 calculate D2E/DX2 analytically ! + ! D36 D(6,7,8,18) 179.9717 calculate D2E/DX2 analytically ! + ! D37 D(9,7,8,17) -179.9634 calculate D2E/DX2 analytically ! + ! D38 D(9,7,8,18) -0.0333 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.499638 1.780557 0.364879 + 2 6 0 -1.633297 1.050429 0.077680 + 3 7 0 -1.519479 -0.320646 -0.185309 + 4 6 0 -2.720830 -1.064975 -0.485550 + 5 6 0 -0.307890 -0.912994 -0.155587 + 6 6 0 0.850520 -0.230179 0.125233 + 7 6 0 2.101883 -1.017191 0.120782 + 8 7 0 3.236475 -0.332571 0.399356 + 9 8 0 2.128874 -2.228858 -0.120886 + 10 6 0 0.765149 1.189947 0.401413 + 11 1 0 -0.614437 2.847154 0.566212 + 12 1 0 -2.637868 1.463772 0.037693 + 13 1 0 -3.208813 -0.654047 -1.381677 + 14 1 0 -3.426918 -1.002532 0.355580 + 15 1 0 -2.467144 -2.114550 -0.664232 + 16 1 0 -0.280522 -1.981280 -0.368020 + 17 1 0 3.248087 0.655886 0.601214 + 18 1 0 4.116264 -0.828493 0.408278 + 19 1 0 1.642483 1.792373 0.631143 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.378678 0.000000 + 3 N 2.399549 1.400701 0.000000 + 4 C 3.708635 2.444359 1.444789 0.000000 + 5 C 2.750068 2.380367 1.348965 2.440134 0.000000 + 6 C 2.433807 2.794917 2.391969 3.718129 1.373685 + 7 C 3.828171 4.269482 3.700423 4.860914 2.427806 + 8 N 4.292440 5.072557 4.791771 6.067038 3.634195 + 9 O 4.818761 4.994705 4.117754 5.000723 2.769570 + 10 C 1.396367 2.424214 2.801011 4.245401 2.425701 + 11 H 1.091486 2.122489 3.379177 4.565944 3.841051 + 12 H 2.186192 1.087022 2.117704 2.583646 3.333943 + 13 H 4.039478 2.741753 2.096736 1.100015 3.160016 + 14 H 4.039138 2.740247 2.096629 1.099981 3.161905 + 15 H 4.483527 3.356014 2.084593 1.094482 2.522863 + 16 H 3.838824 3.349613 2.079929 2.609316 1.089546 + 17 H 3.919972 4.925206 4.929697 6.306376 3.959685 + 18 H 5.302413 6.057813 5.689627 6.899327 4.460743 + 19 H 2.158638 3.404047 3.889659 5.333849 3.426648 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.478282 0.000000 + 8 N 2.403832 1.354107 0.000000 + 9 O 2.385264 1.235827 2.256842 0.000000 + 10 C 1.449249 2.595587 2.902674 3.717630 0.000000 + 11 H 3.436646 4.744467 4.996800 5.810659 2.162579 + 12 H 3.878916 5.350451 6.153499 6.031790 3.433337 + 13 H 4.350704 5.531071 6.694562 5.706183 4.729915 + 14 H 4.352708 5.533804 6.697131 5.709441 4.731014 + 15 H 3.896281 4.764080 6.069427 4.629436 4.743736 + 16 H 2.142174 2.616152 3.959340 2.434658 3.426681 + 17 H 2.599999 2.084175 1.008924 3.177391 2.547571 + 18 H 3.332143 2.043525 1.009974 2.488124 3.912048 + 19 H 2.230217 2.892260 2.666444 4.119761 1.088764 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 2.507459 0.000000 + 13 H 4.773202 2.612612 0.000000 + 14 H 4.772263 2.608889 1.785237 0.000000 + 15 H 5.437373 3.650511 1.788259 1.788230 0.000000 + 16 H 4.929306 4.194051 3.371043 3.373626 2.210615 + 17 H 4.440943 5.967806 6.880358 6.882323 6.476151 + 18 H 5.992901 7.142137 7.542621 7.545374 6.793047 + 19 H 2.492081 4.333771 5.794091 5.795365 5.816450 + 16 17 18 19 + 16 H 0.000000 + 17 H 4.510558 0.000000 + 18 H 4.611213 1.730415 0.000000 + 19 H 4.351636 1.967349 3.610845 0.000000 + Stoichiometry C7H9N2O(2) + Framework group C1[X(C7H9N2O)] + Deg. of freedom 51 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.064191 1.891901 0.000095 + 2 6 0 2.061588 0.940086 -0.000441 + 3 7 0 1.716208 -0.417366 -0.000620 + 4 6 0 2.778305 -1.396836 0.000600 + 5 6 0 0.417170 -0.780970 -0.000379 + 6 6 0 -0.612755 0.128022 0.000032 + 7 6 0 -1.984210 -0.423730 0.000005 + 8 7 0 -2.990295 0.482580 0.000092 + 9 8 0 -2.216623 -1.637507 0.000003 + 10 6 0 -0.287166 1.540223 0.000447 + 11 1 0 1.358846 2.942862 0.000242 + 12 1 0 3.125427 1.163384 -0.001017 + 13 1 0 3.407280 -1.274631 0.894741 + 14 1 0 3.411121 -1.272497 -0.890490 + 15 1 0 2.348985 -2.403599 -0.001535 + 16 1 0 0.208710 -1.850388 -0.000572 + 17 1 0 -2.834009 1.479326 -0.000444 + 18 1 0 -3.944809 0.152503 -0.000359 + 19 1 0 -1.052693 2.314416 0.000950 + --------------------------------------------------------------------- + Rotational constants (GHZ): 2.5923656 0.9632151 0.7054265 + Basis read from chk: "/scratch/aplatt/job_46371413/Gau-499391.chk" (5D, 7F) + Pseudo-potential data read from chk file. + There are 295 symmetry adapted cartesian basis functions of A symmetry. + There are 275 symmetry adapted basis functions of A symmetry. + 275 basis functions, 413 primitive gaussians, 295 cartesian basis functions + 37 alpha electrons 36 beta electrons + nuclear repulsion energy 505.4205255837 Hartrees. + NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 505.4036095146 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 19. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + Spheres list: + ISph on Nord Re0 Alpha Xe Ye Ze + 1 C 1 1.8500 1.000 1.064191 1.891901 0.000095 + 2 C 2 1.8500 1.000 2.061588 0.940086 -0.000441 + 3 N 3 1.8900 1.000 1.716208 -0.417366 -0.000620 + 4 C 4 1.8500 1.000 2.778305 -1.396836 0.000600 + 5 C 5 1.8500 1.000 0.417170 -0.780970 -0.000379 + 6 C 6 1.8500 1.000 -0.612755 0.128022 0.000032 + 7 C 7 1.8500 1.000 -1.984210 -0.423730 0.000005 + 8 N 8 1.8900 1.000 -2.990295 0.482580 0.000092 + 9 O 9 2.2940 1.000 -2.216623 -1.637507 0.000003 + 10 C 10 1.8500 1.000 -0.287166 1.540223 0.000447 + 11 H 11 1.2000 1.000 1.358846 2.942862 0.000242 + 12 H 12 1.2000 1.000 3.125427 1.163384 -0.001017 + 13 H 13 1.2000 1.000 3.407280 -1.274631 0.894741 + 14 H 14 1.2000 1.000 3.411121 -1.272497 -0.890490 + 15 H 15 1.2000 1.000 2.348985 -2.403599 -0.001535 + 16 H 16 1.2000 1.000 0.208710 -1.850388 -0.000572 + 17 H 17 1.2000 1.000 -2.834009 1.479326 -0.000444 + 18 H 18 1.2000 1.000 -3.944809 0.152503 -0.000359 + 19 H 19 1.2000 1.000 -1.052693 2.314416 0.000950 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 505.4039929363 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 275 RedAO= T EigKep= 1.11D-05 NBF= 275 + NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371413/Gau-499391.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 7593843. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1094. + Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 795 379. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1094. + Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1103 761. + Error on total polarization charges = 0.03483 + SCF Done: E(UPBE1PBE) = -456.077201350 A.U. after 1 cycles + NFock= 1 Conv=0.18D-08 -V/T= 2.0107 + = 0.0000 = 0.0000 = 0.5000 = 0.7686 S= 0.5092 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.24 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7686, after 0.7501 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 275 + NBasis= 275 NAE= 37 NBE= 36 NFC= 0 NFV= 0 + NROrb= 275 NOA= 37 NOB= 36 NVA= 238 NVB= 239 + + **** Warning!!: The largest alpha MO coefficient is 0.47818196D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.51553595D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 20 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 and R2 ints in memory in canonical form, NReq=1458226145. + There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 57 vectors produced by pass 0 Test12= 2.90D-14 1.67D-09 XBig12= 3.84D+02 1.07D+01. + AX will form 57 AO Fock derivatives at one time. + 57 vectors produced by pass 1 Test12= 2.90D-14 1.67D-09 XBig12= 6.55D+01 2.22D+00. + 57 vectors produced by pass 2 Test12= 2.90D-14 1.67D-09 XBig12= 7.57D-01 2.16D-01. + 57 vectors produced by pass 3 Test12= 2.90D-14 1.67D-09 XBig12= 8.18D-03 1.40D-02. + 57 vectors produced by pass 4 Test12= 2.90D-14 1.67D-09 XBig12= 5.54D-05 8.57D-04. + 57 vectors produced by pass 5 Test12= 2.90D-14 1.67D-09 XBig12= 2.70D-07 9.67D-05. + 54 vectors produced by pass 6 Test12= 2.90D-14 1.67D-09 XBig12= 1.55D-09 4.28D-06. + 24 vectors produced by pass 7 Test12= 2.90D-14 1.67D-09 XBig12= 7.47D-12 2.91D-07. + 3 vectors produced by pass 8 Test12= 2.90D-14 1.67D-09 XBig12= 2.99D-14 1.65D-08. + 1 vectors produced by pass 9 Test12= 2.90D-14 1.67D-09 XBig12= 2.76D-16 1.69D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 + Solved reduced A of dimension 424 with 60 vectors. + Isotropic polarizability for W= 0.000000 162.21 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.17050 -14.45643 -14.40326 -10.32903 -10.28265 + Alpha occ. eigenvalues -- -10.26307 -10.26038 -10.24016 -10.23853 -10.23083 + Alpha occ. eigenvalues -- -1.04283 -1.00805 -0.91103 -0.83658 -0.79233 + Alpha occ. eigenvalues -- -0.73008 -0.68228 -0.63892 -0.60510 -0.56251 + Alpha occ. eigenvalues -- -0.53114 -0.50495 -0.48852 -0.48492 -0.46507 + Alpha occ. eigenvalues -- -0.45390 -0.43285 -0.42709 -0.40510 -0.39060 + Alpha occ. eigenvalues -- -0.38589 -0.36682 -0.31077 -0.28915 -0.28021 + Alpha occ. eigenvalues -- -0.26941 -0.13354 + Alpha virt. eigenvalues -- -0.03220 0.02844 0.04312 0.04811 0.05856 + Alpha virt. eigenvalues -- 0.07610 0.08218 0.08542 0.10231 0.11160 + Alpha virt. eigenvalues -- 0.11308 0.12356 0.12385 0.13732 0.14645 + Alpha virt. eigenvalues -- 0.14856 0.16313 0.16447 0.17947 0.17992 + Alpha virt. eigenvalues -- 0.18826 0.19969 0.20286 0.20454 0.22171 + Alpha virt. eigenvalues -- 0.22942 0.22997 0.24276 0.24712 0.25570 + Alpha virt. eigenvalues -- 0.25788 0.27568 0.27577 0.28900 0.29115 + Alpha virt. eigenvalues -- 0.29560 0.30771 0.31269 0.31341 0.32698 + Alpha virt. eigenvalues -- 0.33432 0.33716 0.35524 0.35629 0.36202 + Alpha virt. eigenvalues -- 0.36420 0.36623 0.36759 0.37842 0.38235 + Alpha virt. eigenvalues -- 0.38861 0.39334 0.40187 0.41014 0.41192 + Alpha virt. eigenvalues -- 0.41343 0.41984 0.42548 0.42838 0.43530 + Alpha virt. eigenvalues -- 0.43584 0.43997 0.45538 0.47345 0.47726 + Alpha virt. eigenvalues -- 0.48235 0.48999 0.49196 0.49968 0.50437 + Alpha virt. eigenvalues -- 0.50813 0.51745 0.51750 0.52910 0.54215 + Alpha virt. eigenvalues -- 0.54427 0.55278 0.56414 0.56865 0.57240 + Alpha virt. eigenvalues -- 0.58606 0.59498 0.59698 0.61069 0.61328 + Alpha virt. eigenvalues -- 0.63681 0.63841 0.65038 0.66605 0.67153 + Alpha virt. eigenvalues -- 0.68714 0.69032 0.70041 0.70243 0.71708 + Alpha virt. eigenvalues -- 0.72052 0.72331 0.73580 0.74587 0.75926 + Alpha virt. eigenvalues -- 0.75984 0.76247 0.77872 0.78262 0.80052 + Alpha virt. eigenvalues -- 0.80765 0.82059 0.84497 0.85205 0.86099 + Alpha virt. eigenvalues -- 0.88812 0.90982 0.91678 0.95000 0.95986 + Alpha virt. eigenvalues -- 0.97199 0.97900 0.99211 0.99690 1.00585 + Alpha virt. eigenvalues -- 1.01840 1.04731 1.05340 1.06202 1.07572 + Alpha virt. eigenvalues -- 1.07983 1.10845 1.11532 1.11886 1.13697 + Alpha virt. eigenvalues -- 1.13959 1.17124 1.19053 1.21392 1.22215 + Alpha virt. eigenvalues -- 1.23682 1.24662 1.25388 1.28640 1.29873 + Alpha virt. eigenvalues -- 1.32863 1.33429 1.35668 1.36773 1.37417 + Alpha virt. eigenvalues -- 1.38776 1.42180 1.48397 1.50358 1.54066 + Alpha virt. eigenvalues -- 1.58027 1.58463 1.59539 1.60513 1.60746 + Alpha virt. eigenvalues -- 1.62306 1.63058 1.64929 1.67787 1.68281 + Alpha virt. eigenvalues -- 1.69297 1.70101 1.74116 1.74635 1.76355 + Alpha virt. eigenvalues -- 1.77785 1.78416 1.78625 1.82921 1.83652 + Alpha virt. eigenvalues -- 1.84773 1.86112 1.93064 1.93809 1.94001 + Alpha virt. eigenvalues -- 1.95886 1.98484 1.99485 2.00314 2.00756 + Alpha virt. eigenvalues -- 2.03691 2.04409 2.05303 2.06818 2.08126 + Alpha virt. eigenvalues -- 2.09391 2.12672 2.13464 2.14728 2.18121 + Alpha virt. eigenvalues -- 2.21256 2.22027 2.23092 2.23839 2.26245 + Alpha virt. eigenvalues -- 2.27774 2.32646 2.36632 2.38581 2.41219 + Alpha virt. eigenvalues -- 2.41624 2.44756 2.45747 2.50070 2.51514 + Alpha virt. eigenvalues -- 2.54248 2.54581 2.55322 2.58193 2.63647 + Alpha virt. eigenvalues -- 2.65941 2.69346 2.71861 2.74849 2.74963 + Alpha virt. eigenvalues -- 2.77661 2.84701 2.86803 2.88810 2.95552 + Alpha virt. eigenvalues -- 2.95635 3.00224 3.01931 3.05686 3.07011 + Alpha virt. eigenvalues -- 3.11423 3.13925 3.16986 3.18688 3.21840 + Alpha virt. eigenvalues -- 3.23242 3.25883 3.35329 3.42078 3.55533 + Alpha virt. eigenvalues -- 3.61167 3.75696 3.88036 + Beta occ. eigenvalues -- -19.16921 -14.45159 -14.40329 -10.32874 -10.28283 + Beta occ. eigenvalues -- -10.26341 -10.25392 -10.24294 -10.23758 -10.22333 + Beta occ. eigenvalues -- -1.04084 -0.99971 -0.91031 -0.82998 -0.78618 + Beta occ. eigenvalues -- -0.72582 -0.67603 -0.63111 -0.60382 -0.56143 + Beta occ. eigenvalues -- -0.52900 -0.49915 -0.48549 -0.47105 -0.46229 + Beta occ. eigenvalues -- -0.45328 -0.42686 -0.42537 -0.40439 -0.38726 + Beta occ. eigenvalues -- -0.37469 -0.36452 -0.28786 -0.27563 -0.26800 + Beta occ. eigenvalues -- -0.26435 + Beta virt. eigenvalues -- -0.03691 -0.02609 0.03005 0.04958 0.05662 + Beta virt. eigenvalues -- 0.05963 0.07721 0.08438 0.08693 0.10373 + Beta virt. eigenvalues -- 0.11316 0.11408 0.12570 0.13054 0.13907 + Beta virt. eigenvalues -- 0.14788 0.16142 0.16411 0.16798 0.18098 + Beta virt. eigenvalues -- 0.18750 0.19005 0.20367 0.20562 0.20855 + Beta virt. eigenvalues -- 0.22277 0.23177 0.23279 0.24527 0.24809 + Beta virt. eigenvalues -- 0.25931 0.26055 0.27771 0.28017 0.29174 + Beta virt. eigenvalues -- 0.29397 0.29855 0.30960 0.31645 0.31649 + Beta virt. eigenvalues -- 0.32966 0.33938 0.34046 0.35665 0.35768 + Beta virt. eigenvalues -- 0.36344 0.36589 0.36911 0.36973 0.38104 + Beta virt. eigenvalues -- 0.38565 0.39029 0.39689 0.40556 0.41308 + Beta virt. eigenvalues -- 0.41375 0.41539 0.42433 0.42824 0.43039 + Beta virt. eigenvalues -- 0.43923 0.43942 0.44306 0.45749 0.47526 + Beta virt. eigenvalues -- 0.47984 0.48300 0.49161 0.49543 0.50218 + Beta virt. eigenvalues -- 0.50816 0.50909 0.51902 0.52068 0.53012 + Beta virt. eigenvalues -- 0.54583 0.54708 0.55452 0.56634 0.57169 + Beta virt. eigenvalues -- 0.57372 0.58736 0.59607 0.59819 0.61270 + Beta virt. eigenvalues -- 0.61703 0.63859 0.64458 0.65275 0.66912 + Beta virt. eigenvalues -- 0.67401 0.68870 0.69463 0.70261 0.70459 + Beta virt. eigenvalues -- 0.71914 0.72231 0.72541 0.73828 0.74717 + Beta virt. eigenvalues -- 0.76073 0.76470 0.76569 0.78027 0.78569 + Beta virt. eigenvalues -- 0.80196 0.81664 0.82214 0.84597 0.85350 + Beta virt. eigenvalues -- 0.86638 0.88962 0.91110 0.91794 0.95107 + Beta virt. eigenvalues -- 0.96011 0.98159 0.98629 0.99260 0.99772 + Beta virt. eigenvalues -- 1.01516 1.02092 1.04786 1.05656 1.06274 + Beta virt. eigenvalues -- 1.08159 1.08215 1.11325 1.11999 1.12288 + Beta virt. eigenvalues -- 1.14265 1.14943 1.17329 1.19546 1.21498 + Beta virt. eigenvalues -- 1.22311 1.23771 1.24905 1.25756 1.28888 + Beta virt. eigenvalues -- 1.30247 1.33121 1.33882 1.36131 1.36993 + Beta virt. eigenvalues -- 1.38329 1.38945 1.42373 1.48885 1.50630 + Beta virt. eigenvalues -- 1.54825 1.58625 1.58696 1.60213 1.60896 + Beta virt. eigenvalues -- 1.61162 1.62569 1.63250 1.65295 1.67991 + Beta virt. eigenvalues -- 1.68588 1.69720 1.70455 1.74528 1.74960 + Beta virt. eigenvalues -- 1.76556 1.77946 1.78816 1.78870 1.83145 + Beta virt. eigenvalues -- 1.83948 1.85123 1.86220 1.93264 1.94224 + Beta virt. eigenvalues -- 1.94260 1.96273 1.98652 1.99743 2.00693 + Beta virt. eigenvalues -- 2.01062 2.04375 2.05172 2.05506 2.07060 + Beta virt. eigenvalues -- 2.08514 2.10258 2.13387 2.13893 2.15318 + Beta virt. eigenvalues -- 2.18352 2.21319 2.22106 2.23758 2.24097 + Beta virt. eigenvalues -- 2.26422 2.27912 2.32955 2.38005 2.38670 + Beta virt. eigenvalues -- 2.41423 2.42088 2.44842 2.46526 2.50158 + Beta virt. eigenvalues -- 2.52186 2.54686 2.55756 2.55780 2.58380 + Beta virt. eigenvalues -- 2.63784 2.65984 2.69597 2.71993 2.75089 + Beta virt. eigenvalues -- 2.76379 2.77761 2.85689 2.86854 2.89601 + Beta virt. eigenvalues -- 2.95932 2.96160 3.00632 3.02242 3.05774 + Beta virt. eigenvalues -- 3.07162 3.11598 3.14237 3.17112 3.19388 + Beta virt. eigenvalues -- 3.22181 3.23487 3.26178 3.35362 3.42289 + Beta virt. eigenvalues -- 3.55625 3.61275 3.75854 3.88144 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 8.283657 -1.013068 0.001946 -0.036165 0.062587 0.103801 + 2 C -1.013068 6.342762 -0.047058 -0.102428 -0.307003 -0.202858 + 3 N 0.001946 -0.047058 8.364444 0.440591 -0.065871 -0.430808 + 4 C -0.036165 -0.102428 0.440591 4.398840 -0.163591 -0.077735 + 5 C 0.062587 -0.307003 -0.065871 -0.163591 6.913361 -0.325561 + 6 C 0.103801 -0.202858 -0.430808 -0.077735 -0.325561 9.290803 + 7 C 0.107445 0.040169 0.083796 0.001369 -0.400492 -1.189549 + 8 N 0.009851 0.000910 0.002391 -0.000168 0.008600 0.104355 + 9 O -0.022150 0.001794 0.030334 -0.002787 -0.131181 -0.062637 + 10 C -0.306946 0.240248 0.142133 -0.020346 -0.335717 0.482639 + 11 H -0.016636 -0.110897 0.126596 -0.000329 0.021143 -0.167601 + 12 H -0.499985 0.535395 -0.404435 -0.008699 0.116868 0.144209 + 13 H 0.005636 0.033544 0.067901 0.249005 -0.003421 0.003002 + 14 H 0.005583 0.034080 0.067440 0.248413 -0.003408 0.003052 + 15 H 0.008477 0.016621 0.020699 0.284664 0.048471 0.016220 + 16 H 0.010947 0.090721 -0.290999 0.037061 -0.098464 -0.241884 + 17 H 0.012887 0.001411 0.001942 -0.000023 -0.024983 -0.107539 + 18 H -0.002377 -0.000126 -0.000507 0.000007 0.006312 0.059507 + 19 H -0.595713 0.083653 -0.072251 0.002095 0.084430 -0.225478 + 7 8 9 10 11 12 + 1 C 0.107445 0.009851 -0.022150 -0.306946 -0.016636 -0.499985 + 2 C 0.040169 0.000910 0.001794 0.240248 -0.110897 0.535395 + 3 N 0.083796 0.002391 0.030334 0.142133 0.126596 -0.404435 + 4 C 0.001369 -0.000168 -0.002787 -0.020346 -0.000329 -0.008699 + 5 C -0.400492 0.008600 -0.131181 -0.335717 0.021143 0.116868 + 6 C -1.189549 0.104355 -0.062637 0.482639 -0.167601 0.144209 + 7 C 6.923676 -0.012110 0.221296 -0.546539 -0.010915 -0.001145 + 8 N -0.012110 6.102450 0.028280 0.003568 0.001312 -0.000094 + 9 O 0.221296 0.028280 8.626153 0.009035 0.002150 -0.000762 + 10 C -0.546539 0.003568 0.009035 6.598540 0.059039 -0.004135 + 11 H -0.010915 0.001312 0.002150 0.059039 1.450355 -0.200926 + 12 H -0.001145 -0.000094 -0.000762 -0.004135 -0.200926 1.616386 + 13 H 0.000291 -0.000005 -0.000120 0.000970 0.000286 -0.025425 + 14 H 0.000287 -0.000005 -0.000119 0.001000 0.000284 -0.025308 + 15 H -0.001242 0.000033 0.001221 0.000722 -0.000090 0.016889 + 16 H -0.077204 0.008309 0.070012 -0.011083 -0.004060 0.015539 + 17 H 0.238754 0.267711 -0.027075 -0.035792 0.001232 -0.000057 + 18 H -0.195494 0.510183 0.009197 0.035835 -0.000170 0.000003 + 19 H -0.084614 -0.044237 -0.012854 -0.281571 -0.173781 0.024940 + 13 14 15 16 17 18 + 1 C 0.005636 0.005583 0.008477 0.010947 0.012887 -0.002377 + 2 C 0.033544 0.034080 0.016621 0.090721 0.001411 -0.000126 + 3 N 0.067901 0.067440 0.020699 -0.290999 0.001942 -0.000507 + 4 C 0.249005 0.248413 0.284664 0.037061 -0.000023 0.000007 + 5 C -0.003421 -0.003408 0.048471 -0.098464 -0.024983 0.006312 + 6 C 0.003002 0.003052 0.016220 -0.241884 -0.107539 0.059507 + 7 C 0.000291 0.000287 -0.001242 -0.077204 0.238754 -0.195494 + 8 N -0.000005 -0.000005 0.000033 0.008309 0.267711 0.510183 + 9 O -0.000120 -0.000119 0.001221 0.070012 -0.027075 0.009197 + 10 C 0.000970 0.001000 0.000722 -0.011083 -0.035792 0.035835 + 11 H 0.000286 0.000284 -0.000090 -0.004060 0.001232 -0.000170 + 12 H -0.025425 -0.025308 0.016889 0.015539 -0.000057 0.000003 + 13 H 0.633447 -0.018208 -0.043601 0.004610 0.000001 0.000001 + 14 H -0.018208 0.633096 -0.043688 0.004743 0.000001 0.000001 + 15 H -0.043601 -0.043688 0.764762 0.003414 -0.000003 0.000001 + 16 H 0.004610 0.004743 0.003414 1.297385 -0.000288 0.000666 + 17 H 0.000001 0.000001 -0.000003 -0.000288 1.271386 -0.480013 + 18 H 0.000001 0.000001 0.000001 0.000666 -0.480013 1.037351 + 19 H -0.000049 -0.000049 -0.000123 0.005453 -0.029255 0.002140 + 19 + 1 C -0.595713 + 2 C 0.083653 + 3 N -0.072251 + 4 C 0.002095 + 5 C 0.084430 + 6 C -0.225478 + 7 C -0.084614 + 8 N -0.044237 + 9 O -0.012854 + 10 C -0.281571 + 11 H -0.173781 + 12 H 0.024940 + 13 H -0.000049 + 14 H -0.000049 + 15 H -0.000123 + 16 H 0.005453 + 17 H -0.029255 + 18 H 0.002140 + 19 H 1.750586 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C -0.500156 0.044346 0.056020 -0.000247 0.048453 -0.042903 + 2 C 0.044346 0.577411 -0.113594 0.007734 -0.004792 0.046431 + 3 N 0.056020 -0.113594 0.160515 -0.019638 -0.008196 0.003802 + 4 C -0.000247 0.007734 -0.019638 -0.031328 0.012794 0.001028 + 5 C 0.048453 -0.004792 -0.008196 0.012794 -0.019925 0.008871 + 6 C -0.042903 0.046431 0.003802 0.001028 0.008871 0.147248 + 7 C -0.013352 -0.001878 0.000540 -0.000407 0.005989 0.036831 + 8 N -0.000132 -0.000164 -0.000204 0.000004 -0.000799 -0.004442 + 9 O 0.000635 -0.000211 -0.001337 0.000012 -0.005713 -0.007022 + 10 C 0.050455 -0.037649 0.019112 -0.000944 -0.023295 -0.104389 + 11 H 0.010816 -0.019406 -0.004052 -0.000391 -0.003422 -0.007112 + 12 H 0.020241 0.069052 0.025072 -0.001367 -0.006289 -0.007927 + 13 H -0.000921 0.002742 -0.002116 0.002782 -0.000454 -0.000201 + 14 H -0.000931 0.002752 -0.002089 0.002778 -0.000458 -0.000200 + 15 H -0.001042 -0.001833 0.008198 0.001859 -0.003275 -0.000070 + 16 H -0.009841 0.003561 0.019452 0.003219 -0.003936 -0.004780 + 17 H 0.000257 0.000131 0.000100 0.000000 -0.000035 0.000401 + 18 H 0.000010 0.000009 0.000028 -0.000000 -0.000064 0.000717 + 19 H 0.008977 -0.004163 -0.006034 0.000087 -0.003653 -0.040147 + 7 8 9 10 11 12 + 1 C -0.013352 -0.000132 0.000635 0.050455 0.010816 0.020241 + 2 C -0.001878 -0.000164 -0.000211 -0.037649 -0.019406 0.069052 + 3 N 0.000540 -0.000204 -0.001337 0.019112 -0.004052 0.025072 + 4 C -0.000407 0.000004 0.000012 -0.000944 -0.000391 -0.001367 + 5 C 0.005989 -0.000799 -0.005713 -0.023295 -0.003422 -0.006289 + 6 C 0.036831 -0.004442 -0.007022 -0.104389 -0.007112 -0.007927 + 7 C 0.029857 0.000523 -0.010339 -0.021581 0.000328 -0.000171 + 8 N 0.000523 -0.001238 0.000883 0.002112 -0.000078 0.000010 + 9 O -0.010339 0.000883 0.054425 0.002334 -0.000001 -0.000010 + 10 C -0.021581 0.002112 0.002334 0.812964 0.026064 -0.013395 + 11 H 0.000328 -0.000078 -0.000001 0.026064 0.035812 0.009828 + 12 H -0.000171 0.000010 -0.000010 -0.013395 0.009828 -0.151454 + 13 H -0.000000 0.000000 0.000011 0.000015 -0.000013 0.002688 + 14 H -0.000001 0.000000 0.000012 0.000014 -0.000014 0.002702 + 15 H 0.000034 0.000001 0.000026 -0.000048 0.000033 -0.000989 + 16 H -0.001681 0.000190 0.003325 0.001972 0.000388 -0.002983 + 17 H -0.000205 0.000452 0.000358 0.002924 0.000193 -0.000005 + 18 H -0.000958 0.001141 0.001369 -0.000194 0.000003 -0.000000 + 19 H -0.001057 -0.001809 -0.001850 -0.049311 -0.029751 -0.000212 + 13 14 15 16 17 18 + 1 C -0.000921 -0.000931 -0.001042 -0.009841 0.000257 0.000010 + 2 C 0.002742 0.002752 -0.001833 0.003561 0.000131 0.000009 + 3 N -0.002116 -0.002089 0.008198 0.019452 0.000100 0.000028 + 4 C 0.002782 0.002778 0.001859 0.003219 0.000000 -0.000000 + 5 C -0.000454 -0.000458 -0.003275 -0.003936 -0.000035 -0.000064 + 6 C -0.000201 -0.000200 -0.000070 -0.004780 0.000401 0.000717 + 7 C -0.000000 -0.000001 0.000034 -0.001681 -0.000205 -0.000958 + 8 N 0.000000 0.000000 0.000001 0.000190 0.000452 0.001141 + 9 O 0.000011 0.000012 0.000026 0.003325 0.000358 0.001369 + 10 C 0.000015 0.000014 -0.000048 0.001972 0.002924 -0.000194 + 11 H -0.000013 -0.000014 0.000033 0.000388 0.000193 0.000003 + 12 H 0.002688 0.002702 -0.000989 -0.002983 -0.000005 -0.000000 + 13 H 0.010055 0.000325 -0.000590 0.000257 -0.000000 -0.000000 + 14 H 0.000325 0.010017 -0.000606 0.000265 -0.000000 -0.000000 + 15 H -0.000590 -0.000606 -0.001819 -0.001319 -0.000000 -0.000000 + 16 H 0.000257 0.000265 -0.001319 -0.012483 -0.000086 -0.000071 + 17 H -0.000000 -0.000000 -0.000000 -0.000086 0.000193 0.000606 + 18 H -0.000000 -0.000000 -0.000000 -0.000071 0.000606 -0.002030 + 19 H 0.000015 0.000015 0.000013 0.001142 -0.000741 0.000333 + 19 + 1 C 0.008977 + 2 C -0.004163 + 3 N -0.006034 + 4 C 0.000087 + 5 C -0.003653 + 6 C -0.040147 + 7 C -0.001057 + 8 N -0.001809 + 9 O -0.001850 + 10 C -0.049311 + 11 H -0.029751 + 12 H -0.000212 + 13 H 0.000015 + 14 H 0.000015 + 15 H 0.000013 + 16 H 0.001142 + 17 H -0.000741 + 18 H 0.000333 + 19 H 0.038705 + Mulliken charges and spin densities: + 1 2 + 1 C -0.119776 -0.329314 + 2 C 0.362130 0.570480 + 3 N -1.038283 0.135578 + 4 C 0.750225 -0.022025 + 5 C 0.597920 -0.008199 + 6 C -1.175938 0.026135 + 7 C 0.902221 0.022475 + 8 N 0.008667 -0.003550 + 9 O -0.739788 0.036907 + 10 C -0.031601 0.667159 + 11 H 0.023007 0.019225 + 12 H -0.299260 -0.055209 + 13 H 0.092135 0.014594 + 14 H 0.092805 0.014581 + 15 H -0.093449 -0.001428 + 16 H 0.175123 -0.003409 + 17 H -0.090296 0.004542 + 18 H 0.017481 0.000900 + 19 H 0.566679 -0.089442 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C -0.096768 -0.310089 + 2 C 0.062870 0.515271 + 3 N -1.038283 0.135578 + 4 C 0.841717 0.005722 + 5 C 0.773042 -0.011608 + 6 C -1.175938 0.026135 + 7 C 0.902221 0.022475 + 8 N -0.064148 0.001892 + 9 O -0.739788 0.036907 + 10 C 0.535077 0.577717 + APT charges: + 1 + 1 C 0.024652 + 2 C -0.036590 + 3 N -0.959233 + 4 C 0.488508 + 5 C 0.850391 + 6 C -0.906763 + 7 C 2.077667 + 8 N -1.144410 + 9 O -1.259365 + 10 C -0.103731 + 11 H 0.076016 + 12 H 0.105921 + 13 H -0.046734 + 14 H -0.046295 + 15 H 0.028078 + 16 H 0.145469 + 17 H 0.318231 + 18 H 0.312360 + 19 H 0.075829 + Sum of APT charges = -0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.100667 + 2 C 0.069331 + 3 N -0.959233 + 4 C 0.423557 + 5 C 0.995861 + 6 C -0.906763 + 7 C 2.077667 + 8 N -0.513819 + 9 O -1.259365 + 10 C -0.027902 + Electronic spatial extent (au): = 1576.6814 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.7125 Y= 2.7506 Z= -0.0017 Tot= 4.6205 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -43.8353 YY= -57.7994 ZZ= -63.4768 + XY= -15.8041 XZ= 0.0049 YZ= -0.0008 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 11.2019 YY= -2.7622 ZZ= -8.4397 + XY= -15.8041 XZ= 0.0049 YZ= -0.0008 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -10.5628 YYY= 13.8791 ZZZ= 0.0031 XYY= 18.3093 + XXY= 23.3791 XXZ= -0.0318 XZZ= -0.0918 YZZ= -6.6179 + YYZ= -0.0038 XYZ= -0.0008 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1108.9723 YYYY= -554.2322 ZZZZ= -74.5139 XXXY= -103.4546 + XXXZ= 0.0141 YYYX= -55.5968 YYYZ= 0.0256 ZZZX= 0.0257 + ZZZY= -0.0116 XXYY= -333.3296 XXZZ= -259.1056 YYZZ= -121.8575 + XXYZ= -0.0287 YYXZ= 0.0001 ZZXY= -5.2862 + N-N= 5.054039929363D+02 E-N=-2.071543528573D+03 KE= 4.512318339931D+02 + Exact polarizability: 229.292 -8.155 162.641 0.002 0.002 94.706 + Approx polarizability: 215.523 -9.865 165.782 -0.010 0.007 94.931 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.05580 -62.72937 -22.38340 -20.92426 + 2 C(13) 0.07054 79.30594 28.29833 26.45361 + 3 N(14) 0.06175 19.95159 7.11922 6.65513 + 4 C(13) -0.01140 -12.82024 -4.57458 -4.27637 + 5 C(13) -0.01234 -13.87378 -4.95051 -4.62779 + 6 C(13) -0.00518 -5.82097 -2.07707 -1.94167 + 7 C(13) -0.00234 -2.63165 -0.93904 -0.87782 + 8 N(14) -0.00247 -0.79889 -0.28506 -0.26648 + 9 O(17) 0.01745 -10.57924 -3.77494 -3.52886 + 10 C(13) 0.08469 95.20583 33.97181 31.75725 + 11 H(1) 0.00203 9.07327 3.23757 3.02652 + 12 H(1) -0.00751 -33.55244 -11.97234 -11.19189 + 13 H(1) 0.00393 17.56331 6.26703 5.85849 + 14 H(1) 0.00391 17.49135 6.24135 5.83449 + 15 H(1) 0.00003 0.11240 0.04011 0.03749 + 16 H(1) -0.00040 -1.77812 -0.63448 -0.59312 + 17 H(1) -0.00004 -0.17366 -0.06197 -0.05793 + 18 H(1) -0.00011 -0.49897 -0.17805 -0.16644 + 19 H(1) -0.00820 -36.66542 -13.08313 -12.23027 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.087668 0.062257 -0.149925 + 2 Atom -0.230193 -0.236009 0.466202 + 3 Atom -0.256273 -0.253586 0.509859 + 4 Atom 0.001958 0.005543 -0.007501 + 5 Atom 0.005764 -0.006657 0.000893 + 6 Atom -0.050990 -0.044032 0.095022 + 7 Atom -0.012615 -0.013717 0.026332 + 8 Atom 0.004543 -0.003150 -0.001393 + 9 Atom -0.089898 -0.091434 0.181332 + 10 Atom -0.264639 -0.263803 0.528442 + 11 Atom 0.008228 -0.000799 -0.007429 + 12 Atom 0.027881 -0.029373 0.001492 + 13 Atom 0.002131 0.001491 -0.003622 + 14 Atom 0.002156 0.001476 -0.003632 + 15 Atom -0.002619 0.006202 -0.003583 + 16 Atom -0.000380 0.005341 -0.004961 + 17 Atom 0.006586 -0.003408 -0.003178 + 18 Atom 0.002909 -0.001224 -0.001685 + 19 Atom -0.001084 -0.001385 0.002470 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.006659 -0.000073 0.000048 + 2 Atom 0.003385 0.000369 -0.000019 + 3 Atom -0.001578 -0.000168 0.000309 + 4 Atom -0.007492 -0.000002 0.000000 + 5 Atom 0.001143 -0.000030 0.000003 + 6 Atom 0.003463 0.000040 -0.000077 + 7 Atom 0.005079 -0.000019 -0.000007 + 8 Atom 0.000787 -0.000008 0.000023 + 9 Atom 0.001159 -0.000027 0.000023 + 10 Atom -0.005134 0.000209 -0.000301 + 11 Atom -0.003221 -0.000006 0.000002 + 12 Atom 0.012630 -0.000013 -0.000010 + 13 Atom -0.005403 0.002421 -0.002465 + 14 Atom -0.005413 -0.002410 0.002452 + 15 Atom -0.003876 -0.000001 0.000002 + 16 Atom 0.001286 -0.000002 0.000000 + 17 Atom -0.001096 -0.000000 -0.000002 + 18 Atom 0.000252 0.000000 0.000001 + 19 Atom -0.035527 -0.000011 0.000009 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.1499 -20.118 -7.179 -6.711 0.0003 -0.0002 1.0000 + 1 C(13) Bbb 0.0606 8.134 2.903 2.713 0.2390 0.9710 0.0001 + Bcc 0.0893 11.984 4.276 3.997 0.9710 -0.2390 -0.0003 + + Baa -0.2376 -31.879 -11.375 -10.634 -0.4173 0.9088 0.0002 + 2 C(13) Bbb -0.2286 -30.681 -10.948 -10.234 0.9088 0.4173 -0.0005 + Bcc 0.4662 62.560 22.323 20.868 0.0005 -0.0000 1.0000 + + Baa -0.2570 -9.912 -3.537 -3.306 0.9078 0.4194 0.0000 + 3 N(14) Bbb -0.2529 -9.752 -3.480 -3.253 -0.4194 0.9078 -0.0005 + Bcc 0.5099 19.664 7.017 6.559 -0.0002 0.0004 1.0000 + + Baa -0.0075 -1.007 -0.359 -0.336 0.0004 0.0002 1.0000 + 4 C(13) Bbb -0.0040 -0.530 -0.189 -0.177 0.7851 0.6194 -0.0004 + Bcc 0.0115 1.537 0.548 0.513 -0.6194 0.7851 0.0001 + + Baa -0.0068 -0.907 -0.324 -0.303 -0.0909 0.9959 -0.0008 + 5 C(13) Bbb 0.0009 0.120 0.043 0.040 0.0059 0.0014 1.0000 + Bcc 0.0059 0.788 0.281 0.263 0.9958 0.0909 -0.0060 + + Baa -0.0524 -7.034 -2.510 -2.346 0.9243 -0.3816 -0.0005 + 6 C(13) Bbb -0.0426 -5.717 -2.040 -1.907 0.3816 0.9243 0.0004 + Bcc 0.0950 12.751 4.550 4.253 0.0003 -0.0006 1.0000 + + Baa -0.0183 -2.452 -0.875 -0.818 -0.6679 0.7443 -0.0002 + 7 C(13) Bbb -0.0081 -1.081 -0.386 -0.361 0.7443 0.6679 0.0006 + Bcc 0.0263 3.533 1.261 1.179 -0.0005 -0.0002 1.0000 + + Baa -0.0032 -0.125 -0.044 -0.042 -0.1008 0.9948 -0.0130 + 8 N(14) Bbb -0.0014 -0.054 -0.019 -0.018 -0.0004 0.0130 0.9999 + Bcc 0.0046 0.178 0.064 0.059 0.9949 0.1008 -0.0009 + + Baa -0.0921 6.661 2.377 2.222 -0.4730 0.8811 -0.0001 + 9 O(17) Bbb -0.0893 6.460 2.305 2.155 0.8811 0.4730 0.0000 + Bcc 0.1813 -13.121 -4.682 -4.377 -0.0001 0.0001 1.0000 + + Baa -0.2694 -36.147 -12.898 -12.057 0.7352 0.6778 0.0001 + 10 C(13) Bbb -0.2591 -34.765 -12.405 -11.596 -0.6778 0.7352 0.0005 + Bcc 0.5284 70.912 25.303 23.654 0.0003 -0.0004 1.0000 + + Baa -0.0074 -3.964 -1.414 -1.322 0.0003 -0.0002 1.0000 + 11 H(1) Bbb -0.0018 -0.977 -0.348 -0.326 0.3050 0.9524 0.0000 + Bcc 0.0093 4.940 1.763 1.648 0.9524 -0.3050 -0.0004 + + Baa -0.0320 -17.093 -6.099 -5.701 -0.2063 0.9785 0.0002 + 12 H(1) Bbb 0.0015 0.796 0.284 0.266 0.0005 -0.0001 1.0000 + Bcc 0.0305 16.296 5.815 5.436 0.9785 0.2063 -0.0005 + + Baa -0.0046 -2.477 -0.884 -0.826 -0.1182 0.2788 0.9530 + 13 H(1) Bbb -0.0036 -1.913 -0.683 -0.638 0.7077 0.6969 -0.1161 + Bcc 0.0082 4.391 1.567 1.465 0.6965 -0.6608 0.2797 + + Baa -0.0046 -2.478 -0.884 -0.826 0.1144 -0.2807 0.9530 + 14 H(1) Bbb -0.0036 -1.916 -0.684 -0.639 0.7070 0.6969 0.1204 + Bcc 0.0082 4.394 1.568 1.466 0.6979 -0.6599 -0.2781 + + Baa -0.0041 -2.177 -0.777 -0.726 0.9357 0.3528 0.0008 + 15 H(1) Bbb -0.0036 -1.912 -0.682 -0.638 -0.0007 -0.0005 1.0000 + Bcc 0.0077 4.089 1.459 1.364 -0.3528 0.9357 0.0002 + + Baa -0.0050 -2.647 -0.945 -0.883 0.0005 -0.0001 1.0000 + 16 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 0.9778 -0.2097 -0.0005 + Bcc 0.0056 2.997 1.069 1.000 0.2097 0.9778 -0.0000 + + Baa -0.0035 -1.881 -0.671 -0.628 0.1077 0.9942 0.0053 + 17 H(1) Bbb -0.0032 -1.696 -0.605 -0.566 -0.0006 -0.0053 1.0000 + Bcc 0.0067 3.577 1.276 1.193 0.9942 -0.1077 0.0000 + + Baa -0.0017 -0.899 -0.321 -0.300 0.0000 -0.0017 1.0000 + 18 H(1) Bbb -0.0012 -0.661 -0.236 -0.221 -0.0607 0.9982 0.0017 + Bcc 0.0029 1.560 0.557 0.520 0.9982 0.0607 0.0001 + + Baa -0.0368 -19.615 -6.999 -6.543 0.7056 0.7086 0.0000 + 19 H(1) Bbb 0.0025 1.318 0.470 0.440 0.0003 -0.0003 1.0000 + Bcc 0.0343 18.297 6.529 6.103 0.7086 -0.7056 -0.0004 + + + --------------------------------------------------------------------------------- + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 6903 NPrTT= 19267 LenC2= 6820 LenP2D= 15912. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -18.3536 -0.0010 -0.0006 0.0002 13.1671 19.7130 + Low frequencies --- 77.8179 112.0916 144.0671 + Diagonal vibrational polarizability: + 61.0551192 11.2001868 215.9313813 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 77.3618 112.0196 144.0368 + Red. masses -- 4.1234 1.4667 4.0963 + Frc consts -- 0.0145 0.0108 0.0501 + IR Inten -- 19.4918 1.1814 0.1988 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.10 -0.00 -0.00 -0.04 0.00 -0.00 -0.05 + 2 6 -0.00 -0.00 -0.09 0.00 -0.00 0.02 -0.00 -0.00 -0.28 + 3 7 0.00 -0.00 -0.02 -0.00 -0.00 0.11 -0.00 -0.00 -0.05 + 4 6 -0.00 0.00 0.22 0.00 0.00 -0.07 0.00 0.00 0.06 + 5 6 0.00 -0.00 -0.03 0.00 -0.00 0.08 -0.00 -0.00 0.12 + 6 6 0.00 -0.00 -0.05 -0.00 -0.00 0.02 0.00 -0.00 0.23 + 7 6 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 0.01 + 8 7 0.00 0.00 0.32 -0.00 0.00 0.04 0.00 0.00 -0.16 + 9 8 -0.00 0.00 -0.26 -0.00 0.00 -0.09 -0.00 0.00 -0.10 + 10 6 -0.00 -0.00 -0.05 0.00 0.00 -0.03 0.00 -0.00 0.29 + 11 1 -0.00 -0.00 -0.14 -0.00 0.00 -0.10 0.00 -0.00 -0.16 + 12 1 -0.00 0.00 -0.13 0.00 -0.00 0.01 -0.00 0.00 -0.58 + 13 1 -0.21 -0.00 0.37 0.38 0.28 -0.38 -0.03 0.08 0.07 + 14 1 0.21 0.00 0.37 -0.38 -0.28 -0.38 0.03 -0.08 0.07 + 15 1 0.00 0.00 0.13 -0.00 -0.00 0.43 0.00 -0.00 0.14 + 16 1 0.00 -0.00 0.01 0.00 -0.00 0.11 -0.00 -0.00 0.12 + 17 1 0.00 0.00 0.48 -0.00 0.00 0.10 0.00 0.00 0.05 + 18 1 0.00 0.00 0.32 -0.00 0.00 0.00 0.00 0.00 -0.28 + 19 1 -0.00 -0.00 -0.04 -0.00 0.00 -0.08 0.00 -0.00 0.48 + 4 5 6 + A A A + Frequencies -- 182.6243 202.5034 294.0795 + Red. masses -- 1.8673 4.6476 1.2082 + Frc consts -- 0.0367 0.1123 0.0616 + IR Inten -- 0.3526 15.3519 353.7589 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.08 0.08 0.05 -0.00 -0.00 0.00 0.01 + 2 6 0.00 -0.00 -0.03 0.03 -0.02 -0.00 -0.00 0.00 0.01 + 3 7 -0.00 -0.00 -0.09 -0.06 0.00 0.00 -0.00 0.00 -0.01 + 4 6 0.00 0.00 0.11 -0.22 -0.16 0.00 -0.00 -0.00 0.00 + 5 6 -0.00 -0.00 -0.17 -0.08 0.12 -0.00 -0.00 0.00 0.00 + 6 6 0.00 -0.00 -0.09 -0.02 0.17 0.00 0.00 0.00 -0.01 + 7 6 -0.00 0.00 -0.02 0.06 0.01 -0.00 0.00 -0.00 0.02 + 8 7 -0.00 0.00 0.00 -0.10 -0.17 0.00 0.00 -0.00 -0.12 + 9 8 -0.00 0.00 0.07 0.29 -0.04 -0.00 0.00 -0.00 0.01 + 10 6 0.00 -0.00 0.07 0.04 0.16 0.00 -0.00 0.00 -0.02 + 11 1 0.00 -0.00 0.18 0.16 0.03 -0.00 0.00 0.00 0.03 + 12 1 0.00 -0.00 -0.03 0.04 -0.09 -0.00 -0.00 0.00 0.03 + 13 1 0.15 0.40 -0.05 -0.20 -0.28 0.00 -0.00 0.01 0.00 + 14 1 -0.15 -0.40 -0.05 -0.20 -0.28 -0.00 0.00 -0.01 0.00 + 15 1 -0.00 -0.00 0.65 -0.40 -0.09 0.00 -0.00 -0.00 0.01 + 16 1 -0.00 -0.00 -0.22 -0.18 0.14 -0.00 -0.00 0.00 0.01 + 17 1 -0.00 -0.00 -0.08 -0.24 -0.15 -0.00 0.00 0.00 0.83 + 18 1 -0.00 0.00 0.08 -0.04 -0.32 -0.00 -0.00 0.00 0.53 + 19 1 0.00 -0.00 0.18 0.06 0.18 0.00 -0.00 -0.00 0.04 + 7 8 9 + A A A + Frequencies -- 364.1473 369.8057 400.8658 + Red. masses -- 3.7565 3.2530 5.1082 + Frc consts -- 0.2935 0.2621 0.4836 + IR Inten -- 2.0592 4.8945 1.5198 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.10 -0.14 0.05 -0.00 -0.11 -0.06 0.00 + 2 6 0.00 0.00 -0.07 -0.07 0.10 0.00 -0.22 -0.16 -0.00 + 3 7 0.00 0.00 0.33 0.00 0.07 -0.00 -0.15 -0.16 0.00 + 4 6 0.00 -0.00 -0.01 -0.17 -0.11 0.00 0.09 0.11 -0.00 + 5 6 0.00 0.00 -0.14 0.04 0.01 -0.00 -0.13 -0.12 0.00 + 6 6 -0.00 -0.00 -0.19 0.03 -0.05 0.00 0.01 0.04 -0.00 + 7 6 -0.00 -0.00 -0.10 0.10 -0.07 0.00 0.10 0.09 -0.00 + 8 7 -0.00 -0.00 0.01 0.26 0.09 0.00 0.12 0.10 0.00 + 9 8 -0.00 -0.00 0.06 0.02 -0.06 -0.00 0.28 0.07 0.00 + 10 6 0.00 -0.00 0.19 -0.10 -0.03 0.00 -0.10 0.03 0.00 + 11 1 -0.00 0.00 -0.30 -0.20 0.07 -0.00 0.03 -0.10 0.00 + 12 1 -0.00 0.00 -0.32 -0.08 0.16 0.00 -0.22 -0.18 -0.00 + 13 1 0.09 -0.26 -0.04 -0.15 -0.28 0.00 0.06 0.33 -0.00 + 14 1 -0.09 0.26 -0.04 -0.15 -0.28 -0.00 0.06 0.34 0.00 + 15 1 -0.00 0.00 -0.27 -0.41 -0.01 0.00 0.42 -0.02 -0.00 + 16 1 0.00 0.00 -0.34 0.08 0.01 -0.00 -0.29 -0.09 0.00 + 17 1 -0.00 -0.00 -0.05 0.46 0.05 -0.00 0.16 0.09 -0.00 + 18 1 -0.00 -0.00 0.36 0.18 0.31 -0.00 0.10 0.16 0.00 + 19 1 0.00 -0.00 0.34 -0.11 -0.05 -0.00 -0.11 0.02 0.00 + 10 11 12 + A A A + Frequencies -- 434.3132 483.7266 551.7837 + Red. masses -- 3.0939 3.9186 5.0608 + Frc consts -- 0.3438 0.5402 0.9078 + IR Inten -- 16.1669 14.3246 2.8682 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.21 0.18 0.03 -0.00 -0.03 -0.01 0.00 + 2 6 -0.00 -0.00 0.20 0.06 -0.05 0.00 -0.07 -0.08 -0.00 + 3 7 -0.00 -0.00 -0.01 -0.17 0.05 0.00 0.11 -0.12 -0.00 + 4 6 0.00 0.00 0.01 -0.12 0.20 -0.00 0.21 -0.13 0.00 + 5 6 -0.00 -0.00 -0.21 -0.13 0.01 -0.00 -0.02 0.18 -0.00 + 6 6 0.00 0.00 0.22 -0.07 0.02 -0.00 -0.04 0.20 0.00 + 7 6 -0.00 0.00 0.09 -0.02 -0.15 -0.00 -0.02 -0.13 0.00 + 8 7 -0.00 -0.00 -0.03 0.14 -0.01 0.00 0.10 -0.05 0.00 + 9 8 0.00 0.00 -0.02 -0.07 -0.16 0.00 -0.15 -0.12 -0.00 + 10 6 -0.00 0.00 0.06 0.16 0.04 0.00 -0.15 0.29 0.00 + 11 1 0.00 -0.00 -0.53 0.21 0.02 -0.00 0.23 -0.08 0.00 + 12 1 -0.00 -0.00 0.25 0.11 -0.26 0.00 -0.10 0.05 0.00 + 13 1 -0.02 0.05 0.02 -0.13 0.32 -0.01 0.20 -0.09 0.00 + 14 1 0.02 -0.05 0.02 -0.13 0.32 0.01 0.20 -0.09 -0.00 + 15 1 0.00 -0.00 0.08 0.06 0.13 -0.00 0.26 -0.15 0.00 + 16 1 -0.00 0.00 -0.61 -0.11 0.01 -0.00 -0.25 0.23 -0.00 + 17 1 -0.00 0.00 0.12 0.44 -0.06 -0.00 0.29 -0.08 -0.00 + 18 1 -0.00 -0.00 -0.20 0.04 0.28 -0.00 0.03 0.14 -0.00 + 19 1 -0.00 0.00 -0.15 0.25 0.13 0.00 -0.04 0.40 0.00 + 13 14 15 + A A A + Frequencies -- 577.2676 610.3471 629.0794 + Red. masses -- 1.1550 1.1161 3.7986 + Frc consts -- 0.2268 0.2450 0.8857 + IR Inten -- 2.6000 140.4334 42.3623 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.02 -0.00 0.00 -0.08 -0.02 -0.16 -0.00 + 2 6 -0.00 -0.00 0.04 -0.00 0.00 -0.03 0.13 0.01 -0.00 + 3 7 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.07 0.04 -0.00 + 4 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 0.00 + 5 6 -0.00 -0.00 0.04 0.00 -0.00 0.01 -0.01 0.12 0.00 + 6 6 0.00 0.00 0.05 0.00 -0.00 0.01 -0.16 -0.01 0.00 + 7 6 0.00 -0.00 -0.05 0.00 0.00 0.01 -0.21 -0.03 -0.00 + 8 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.10 0.16 0.00 + 9 8 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.19 -0.10 -0.00 + 10 6 0.00 0.00 0.03 0.00 0.00 -0.04 -0.05 -0.08 0.00 + 11 1 0.00 0.00 -0.09 0.00 0.00 0.22 -0.13 -0.13 0.00 + 12 1 -0.00 -0.00 0.01 0.00 -0.00 0.60 0.11 0.09 0.00 + 13 1 -0.02 0.03 0.00 0.00 -0.01 -0.00 0.06 -0.04 -0.00 + 14 1 0.02 -0.03 0.00 -0.00 0.01 -0.00 0.06 -0.04 0.00 + 15 1 -0.00 -0.00 0.02 -0.00 0.00 -0.01 0.02 -0.00 0.00 + 16 1 -0.00 -0.00 0.03 0.00 -0.00 0.05 0.06 0.11 0.00 + 17 1 -0.00 -0.00 -0.53 -0.00 -0.00 -0.08 0.38 0.09 -0.00 + 18 1 -0.00 -0.00 0.83 0.00 -0.00 0.03 -0.28 0.67 0.00 + 19 1 -0.00 0.00 -0.08 0.00 -0.00 0.75 0.10 0.06 0.00 + 16 17 18 + A A A + Frequencies -- 652.0367 666.9072 731.7153 + Red. masses -- 1.4551 3.3106 4.9490 + Frc consts -- 0.3645 0.8675 1.5612 + IR Inten -- 9.7278 0.9170 25.3523 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.04 -0.00 0.00 -0.16 0.08 0.39 0.00 + 2 6 -0.00 0.00 -0.17 -0.00 -0.00 0.11 -0.14 0.11 0.00 + 3 7 -0.00 0.00 0.05 0.00 -0.00 -0.14 -0.01 -0.07 -0.00 + 4 6 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.11 -0.13 0.00 + 5 6 -0.00 -0.00 -0.04 0.00 -0.00 0.14 -0.04 -0.21 0.00 + 6 6 0.00 -0.00 0.04 0.00 0.00 -0.18 0.04 -0.06 0.00 + 7 6 -0.00 0.00 0.02 0.00 0.00 -0.16 -0.14 -0.05 -0.00 + 8 7 -0.00 -0.00 -0.01 0.00 -0.00 0.04 -0.10 0.07 0.00 + 9 8 0.00 0.00 -0.01 -0.00 0.00 0.06 0.06 -0.09 0.00 + 10 6 0.00 -0.00 0.05 0.00 0.00 0.26 0.13 0.06 -0.00 + 11 1 0.00 0.00 0.14 0.00 0.00 -0.30 0.11 0.39 0.00 + 12 1 0.00 -0.00 0.73 0.00 -0.00 0.52 -0.12 0.01 -0.00 + 13 1 0.02 -0.03 -0.00 -0.05 0.07 0.01 0.12 -0.18 0.01 + 14 1 -0.02 0.03 -0.00 0.05 -0.07 0.01 0.12 -0.18 -0.01 + 15 1 -0.00 0.00 -0.02 0.00 -0.00 0.03 0.09 -0.13 0.00 + 16 1 0.00 -0.00 -0.09 0.00 -0.00 0.42 -0.04 -0.22 -0.00 + 17 1 -0.00 0.00 -0.01 -0.00 0.00 0.31 0.23 0.02 -0.00 + 18 1 -0.00 -0.00 0.07 0.00 -0.00 -0.26 -0.23 0.44 0.00 + 19 1 -0.00 0.00 -0.62 -0.00 0.00 -0.27 -0.02 -0.08 0.00 + 19 20 21 + A A A + Frequencies -- 774.5353 908.9095 948.6763 + Red. masses -- 5.8980 3.0183 1.2601 + Frc consts -- 2.0847 1.4691 0.6682 + IR Inten -- 16.3015 11.1744 0.3458 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.05 0.03 -0.06 0.00 -0.00 0.00 -0.12 + 2 6 -0.00 0.00 0.05 -0.13 -0.13 -0.00 -0.00 -0.00 0.03 + 3 7 -0.00 -0.00 -0.01 0.08 0.03 0.00 0.00 -0.00 0.00 + 4 6 0.00 -0.00 -0.00 -0.11 0.13 -0.00 -0.00 0.00 0.00 + 5 6 -0.00 -0.00 -0.03 0.18 -0.08 0.00 0.00 -0.00 0.07 + 6 6 -0.00 0.00 -0.28 0.13 -0.04 -0.00 0.00 -0.00 -0.02 + 7 6 -0.00 -0.00 0.54 -0.04 -0.03 0.00 -0.00 -0.00 0.02 + 8 7 0.00 0.00 -0.11 -0.10 0.05 -0.00 -0.00 0.00 -0.00 + 9 8 0.00 -0.00 -0.16 0.01 -0.05 -0.00 -0.00 -0.00 -0.00 + 10 6 0.00 -0.00 0.11 -0.05 0.16 -0.00 0.00 0.00 0.03 + 11 1 -0.00 0.00 -0.07 0.54 -0.21 -0.00 0.00 -0.00 0.84 + 12 1 -0.00 0.00 -0.00 -0.16 -0.05 0.00 -0.00 -0.00 -0.21 + 13 1 0.00 -0.00 -0.00 -0.10 -0.03 0.01 -0.00 -0.00 0.00 + 14 1 -0.00 0.00 -0.00 -0.10 -0.03 -0.01 0.00 0.00 0.00 + 15 1 0.00 -0.00 -0.02 -0.33 0.22 -0.00 -0.00 0.00 0.01 + 16 1 0.00 -0.00 0.61 0.40 -0.12 -0.00 0.00 0.00 -0.43 + 17 1 0.00 -0.00 -0.41 0.01 0.04 -0.00 0.00 0.00 -0.00 + 18 1 -0.00 -0.00 0.12 -0.16 0.21 0.00 -0.00 0.00 0.00 + 19 1 0.00 -0.00 -0.06 -0.07 0.15 0.00 -0.00 0.00 -0.20 + 22 23 24 + A A A + Frequencies -- 961.8073 1028.0765 1039.4661 + Red. masses -- 1.4579 3.2714 2.7469 + Frc consts -- 0.7946 2.0372 1.7487 + IR Inten -- 10.3255 90.0889 354.2420 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.06 -0.07 0.01 0.00 -0.07 0.08 0.00 + 2 6 0.00 -0.00 0.03 0.27 0.07 -0.00 -0.09 -0.10 -0.00 + 3 7 -0.00 -0.00 0.03 -0.06 -0.05 0.00 -0.05 -0.05 0.00 + 4 6 -0.00 -0.00 0.01 -0.06 -0.05 -0.00 -0.04 -0.07 -0.00 + 5 6 0.00 0.00 -0.16 0.04 -0.18 0.00 0.17 0.19 0.00 + 6 6 -0.00 -0.00 0.08 -0.01 -0.04 -0.00 -0.03 -0.02 -0.00 + 7 6 0.00 -0.00 -0.05 0.04 -0.01 0.00 0.05 -0.03 0.00 + 8 7 -0.00 0.00 0.01 -0.02 0.07 -0.00 -0.03 0.12 -0.00 + 9 8 -0.00 -0.00 0.01 0.00 -0.05 -0.00 -0.01 -0.10 -0.00 + 10 6 0.00 0.00 0.02 -0.14 0.21 0.00 0.12 -0.04 -0.00 + 11 1 -0.00 0.00 0.44 -0.30 0.09 -0.00 -0.26 0.13 -0.00 + 12 1 0.00 -0.00 -0.14 0.32 -0.13 0.00 -0.06 -0.29 0.00 + 13 1 0.05 -0.04 -0.02 -0.08 0.26 -0.04 -0.09 0.31 -0.03 + 14 1 -0.05 0.04 -0.02 -0.08 0.26 0.04 -0.09 0.31 0.03 + 15 1 0.00 -0.00 -0.04 0.31 -0.21 0.00 0.29 -0.21 0.00 + 16 1 0.00 -0.00 0.85 0.23 -0.23 -0.00 0.28 0.18 -0.00 + 17 1 -0.00 0.00 0.02 -0.23 0.11 0.00 -0.39 0.18 0.00 + 18 1 -0.00 0.00 0.01 0.04 -0.09 -0.00 0.06 -0.16 -0.00 + 19 1 0.00 0.00 -0.11 -0.05 0.32 0.00 0.09 -0.08 0.00 + 25 26 27 + A A A + Frequencies -- 1074.5359 1124.1557 1132.3009 + Red. masses -- 1.6834 1.6963 1.9218 + Frc consts -- 1.1452 1.2630 1.4517 + IR Inten -- 2.8912 140.4758 121.7112 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.08 -0.01 0.00 -0.06 -0.03 0.00 0.07 0.07 -0.00 + 2 6 0.01 0.00 -0.00 -0.06 -0.03 -0.00 -0.00 -0.02 -0.00 + 3 7 0.00 -0.05 0.00 -0.04 0.06 0.00 -0.03 0.04 0.00 + 4 6 -0.07 -0.01 -0.00 0.09 -0.01 -0.00 -0.01 -0.08 -0.00 + 5 6 0.07 0.01 0.00 0.00 -0.04 0.00 0.04 0.05 0.00 + 6 6 0.09 0.05 0.00 -0.13 -0.05 -0.00 -0.13 -0.10 -0.00 + 7 6 0.00 0.02 0.00 0.01 0.02 -0.00 -0.02 0.03 0.00 + 8 7 -0.06 -0.12 -0.00 0.02 -0.03 -0.00 0.04 -0.08 -0.00 + 9 8 -0.02 0.07 -0.00 0.01 0.03 0.00 0.02 0.10 0.00 + 10 6 0.06 -0.00 -0.00 0.10 0.07 -0.00 -0.09 -0.01 0.00 + 11 1 -0.38 0.07 -0.00 -0.29 0.02 0.00 0.54 -0.05 -0.00 + 12 1 -0.00 0.02 0.00 -0.06 -0.07 0.00 0.03 -0.17 -0.00 + 13 1 -0.07 0.19 -0.03 0.05 -0.19 0.04 -0.01 0.18 -0.03 + 14 1 -0.07 0.19 0.03 0.06 -0.20 -0.04 -0.01 0.17 0.03 + 15 1 0.16 -0.11 0.00 -0.20 0.11 0.00 0.27 -0.20 0.00 + 16 1 -0.01 0.02 -0.00 0.43 -0.13 0.00 0.52 -0.03 -0.00 + 17 1 0.57 -0.22 -0.00 0.06 -0.03 0.00 0.27 -0.13 -0.00 + 18 1 -0.25 0.45 0.00 0.05 -0.11 0.00 -0.01 0.07 0.00 + 19 1 0.16 0.10 0.00 0.50 0.48 -0.00 -0.22 -0.12 0.00 + 28 29 30 + A A A + Frequencies -- 1140.7671 1158.2720 1265.0323 + Red. masses -- 1.3232 1.3418 3.9003 + Frc consts -- 1.0145 1.0606 3.6775 + IR Inten -- 0.3782 11.0263 370.3373 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.01 -0.08 -0.00 -0.02 -0.12 -0.00 + 2 6 -0.00 -0.00 0.00 -0.05 0.09 0.00 -0.01 0.03 0.00 + 3 7 -0.00 0.00 -0.08 -0.01 0.02 0.00 -0.21 0.23 -0.00 + 4 6 0.00 -0.00 0.15 -0.04 -0.07 -0.00 0.15 -0.13 0.00 + 5 6 0.00 -0.00 0.01 -0.02 -0.03 -0.00 -0.05 -0.02 0.00 + 6 6 -0.00 -0.00 0.00 0.00 0.01 0.00 0.14 0.11 -0.00 + 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.18 -0.03 0.00 + 8 7 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.11 0.03 -0.00 + 9 8 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.04 -0.05 -0.00 + 10 6 0.00 0.00 0.00 0.06 0.00 -0.00 0.02 -0.01 -0.00 + 11 1 -0.00 0.00 -0.02 0.31 -0.17 0.00 0.14 -0.18 -0.00 + 12 1 -0.00 0.00 0.01 -0.19 0.72 0.00 0.06 -0.34 -0.00 + 13 1 0.54 -0.32 -0.19 -0.02 0.19 -0.05 0.10 -0.13 0.02 + 14 1 -0.54 0.31 -0.19 -0.02 0.19 0.05 0.10 -0.13 -0.02 + 15 1 -0.00 0.00 -0.35 0.28 -0.20 0.00 0.11 -0.12 -0.00 + 16 1 0.00 -0.00 -0.07 0.04 -0.04 0.00 0.31 -0.08 -0.00 + 17 1 0.00 -0.00 0.00 -0.07 0.03 0.00 -0.01 0.02 -0.00 + 18 1 0.00 -0.00 -0.00 0.04 -0.08 -0.00 -0.25 0.42 0.00 + 19 1 0.00 0.00 -0.00 0.23 0.16 -0.00 -0.26 -0.30 0.00 + 31 32 33 + A A A + Frequencies -- 1317.9365 1351.5843 1406.3597 + Red. masses -- 1.3106 2.4446 2.4641 + Frc consts -- 1.3412 2.6312 2.8715 + IR Inten -- 35.3214 724.7098 37.7443 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.00 -0.00 -0.08 0.05 0.00 -0.10 -0.00 0.00 + 2 6 0.02 -0.05 -0.00 0.09 0.02 -0.00 0.05 -0.15 -0.00 + 3 7 0.01 -0.06 0.00 -0.07 -0.14 -0.00 0.02 0.14 -0.00 + 4 6 -0.01 0.03 -0.00 0.07 0.06 0.00 0.03 -0.07 0.00 + 5 6 -0.05 -0.01 0.00 0.05 0.04 0.00 -0.02 -0.01 0.00 + 6 6 -0.02 0.11 0.00 -0.13 -0.07 0.00 -0.01 -0.14 -0.00 + 7 6 -0.03 0.00 -0.00 0.21 -0.02 0.00 -0.05 0.02 0.00 + 8 7 0.03 -0.01 0.00 -0.08 0.01 -0.00 0.03 -0.02 -0.00 + 9 8 -0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 0.02 0.00 + 10 6 0.04 0.02 -0.00 0.03 0.00 -0.00 0.13 0.16 0.00 + 11 1 -0.27 0.07 0.00 0.45 -0.08 -0.00 -0.10 -0.00 -0.00 + 12 1 -0.07 0.38 0.00 0.01 0.44 0.00 -0.05 0.30 0.00 + 13 1 -0.01 -0.05 0.02 -0.17 -0.10 0.18 0.02 0.25 -0.04 + 14 1 -0.01 -0.05 -0.02 -0.17 -0.10 -0.18 0.02 0.25 0.04 + 15 1 -0.04 0.05 0.00 -0.34 0.23 -0.00 -0.21 0.04 -0.00 + 16 1 0.66 -0.14 -0.00 -0.12 0.07 -0.00 -0.50 0.08 0.00 + 17 1 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.00 + 18 1 0.02 0.01 -0.00 -0.19 0.33 0.00 0.02 0.01 -0.00 + 19 1 -0.36 -0.39 0.00 -0.04 -0.06 -0.00 -0.43 -0.39 0.00 + 34 35 36 + A A A + Frequencies -- 1423.2668 1441.8207 1442.3558 + Red. masses -- 2.5946 1.4120 1.0357 + Frc consts -- 3.0967 1.7294 1.2695 + IR Inten -- 114.8989 2.5892 19.8067 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.25 0.01 -0.00 -0.06 0.02 -0.00 -0.00 0.00 0.00 + 2 6 -0.06 -0.08 0.00 0.02 -0.03 -0.00 0.00 -0.00 0.00 + 3 7 0.04 0.05 0.00 0.04 0.00 0.00 0.00 0.00 -0.02 + 4 6 -0.02 -0.03 -0.00 -0.11 0.07 0.00 -0.00 0.00 -0.05 + 5 6 -0.04 0.02 -0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 + 6 6 -0.04 -0.09 -0.00 -0.04 -0.04 0.00 -0.00 -0.00 -0.00 + 7 6 0.17 -0.06 0.00 0.06 -0.02 -0.00 0.00 -0.00 0.00 + 8 7 -0.06 0.02 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 + 9 8 -0.01 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 + 10 6 -0.13 -0.00 0.00 0.05 0.02 -0.00 0.00 0.00 0.00 + 11 1 -0.64 0.27 0.00 0.11 -0.03 0.00 0.00 -0.00 -0.01 + 12 1 -0.17 0.38 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 + 13 1 0.08 0.12 -0.09 0.42 -0.28 -0.30 0.02 -0.52 0.03 + 14 1 0.08 0.12 0.09 0.42 -0.34 0.30 0.02 0.49 0.06 + 15 1 -0.04 -0.01 -0.00 0.41 -0.15 -0.04 0.02 -0.01 0.69 + 16 1 -0.07 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 + 17 1 -0.12 0.04 -0.00 -0.06 0.01 -0.00 -0.00 0.00 0.00 + 18 1 -0.15 0.26 0.00 -0.06 0.12 0.00 -0.00 0.01 -0.00 + 19 1 0.03 0.18 0.00 -0.02 -0.05 0.00 -0.00 -0.00 -0.00 + 37 38 39 + A A A + Frequencies -- 1456.5601 1509.0288 1549.8851 + Red. masses -- 1.2501 2.3926 3.4931 + Frc consts -- 1.5626 3.2100 4.9439 + IR Inten -- 51.2211 24.2253 243.8536 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.01 -0.00 -0.06 0.01 0.00 0.13 -0.16 -0.00 + 2 6 0.00 -0.02 0.00 -0.03 -0.02 -0.00 -0.13 0.20 0.00 + 3 7 -0.05 0.02 -0.00 0.23 0.07 0.00 -0.02 -0.04 -0.00 + 4 6 0.01 0.05 -0.00 -0.03 0.00 -0.00 -0.02 0.01 0.00 + 5 6 0.03 0.04 0.00 -0.11 -0.09 -0.00 0.21 -0.08 -0.00 + 6 6 0.04 -0.07 -0.00 -0.11 0.07 0.00 -0.21 0.04 0.00 + 7 6 -0.04 -0.00 0.00 0.10 -0.03 0.00 0.01 0.05 0.00 + 8 7 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.03 -0.03 0.00 + 9 8 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 + 10 6 -0.01 0.04 0.00 0.05 -0.02 -0.00 0.08 0.11 0.00 + 11 1 -0.14 0.04 0.00 0.09 -0.03 0.00 -0.29 -0.07 0.00 + 12 1 -0.04 0.17 -0.00 0.03 -0.33 -0.00 -0.04 -0.33 -0.00 + 13 1 -0.30 -0.37 0.27 -0.44 0.07 0.27 0.06 -0.07 -0.05 + 14 1 -0.30 -0.36 -0.27 -0.44 0.07 -0.27 0.06 -0.07 0.05 + 15 1 0.53 -0.18 0.00 0.30 -0.14 0.00 0.06 -0.02 0.00 + 16 1 -0.09 0.07 0.00 -0.01 -0.12 0.00 -0.40 0.01 -0.00 + 17 1 0.02 -0.01 0.00 -0.18 0.03 -0.00 -0.07 -0.02 -0.00 + 18 1 0.02 -0.05 0.00 -0.09 0.23 -0.00 -0.02 0.14 -0.00 + 19 1 -0.06 -0.01 0.00 0.02 -0.06 -0.00 -0.45 -0.41 0.00 + 40 41 42 + A A A + Frequencies -- 1590.1529 1627.5831 1722.0293 + Red. masses -- 1.8307 2.5235 8.5426 + Frc consts -- 2.7274 3.9386 14.9253 + IR Inten -- 626.9839 56.7264 678.8982 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.01 0.04 0.00 0.01 -0.08 -0.00 0.04 -0.04 -0.00 + 2 6 0.02 -0.08 -0.00 -0.05 0.14 0.00 -0.03 0.08 0.00 + 3 7 0.01 0.06 -0.00 0.06 -0.08 0.00 0.07 -0.07 0.00 + 4 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 + 5 6 0.07 -0.07 -0.00 -0.15 0.09 0.00 -0.18 0.12 0.00 + 6 6 -0.07 0.09 0.00 0.05 -0.14 -0.00 0.10 -0.22 -0.00 + 7 6 0.07 0.11 -0.00 0.06 -0.09 -0.00 0.07 0.61 0.00 + 8 7 -0.08 0.05 -0.00 -0.10 0.08 -0.00 0.04 -0.11 0.00 + 9 8 -0.02 -0.08 0.00 0.01 0.04 0.00 -0.06 -0.34 -0.00 + 10 6 -0.03 -0.05 -0.00 0.05 0.10 0.00 -0.02 0.05 0.00 + 11 1 0.02 0.05 -0.00 -0.07 -0.07 0.00 -0.06 -0.02 0.00 + 12 1 -0.03 0.15 0.00 0.04 -0.29 -0.00 0.02 -0.15 -0.00 + 13 1 0.01 -0.06 -0.01 -0.05 0.08 0.03 -0.02 0.04 0.01 + 14 1 0.01 -0.06 0.01 -0.05 0.08 -0.03 -0.02 0.04 -0.01 + 15 1 0.10 -0.04 0.00 -0.07 0.03 -0.00 -0.03 0.02 -0.00 + 16 1 -0.16 -0.04 -0.00 0.22 0.03 0.00 0.26 0.07 0.00 + 17 1 0.72 -0.08 0.00 0.60 -0.03 0.00 -0.11 -0.08 -0.00 + 18 1 0.13 -0.55 0.00 0.11 -0.54 0.00 -0.15 0.45 -0.00 + 19 1 -0.03 -0.05 0.00 -0.17 -0.12 0.00 0.00 0.09 0.00 + 43 44 45 + A A A + Frequencies -- 3049.4997 3129.1536 3192.3269 + Red. masses -- 1.0363 1.1061 1.1036 + Frc consts -- 5.6781 6.3809 6.6266 + IR Inten -- 119.7051 26.7219 8.0942 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 3 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 4 6 -0.05 0.02 -0.00 0.00 -0.00 -0.09 -0.05 -0.08 -0.00 + 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 9 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 12 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 + 13 1 0.36 0.08 0.54 0.40 0.09 0.57 0.14 0.02 0.22 + 14 1 0.36 0.08 -0.53 -0.41 -0.09 0.57 0.14 0.02 -0.22 + 15 1 -0.15 -0.36 -0.00 0.00 0.00 -0.01 0.37 0.85 0.00 + 16 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 + 17 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 18 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 19 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 46 47 48 + A A A + Frequencies -- 3209.9086 3234.4614 3236.9378 + Red. masses -- 1.0909 1.0915 1.0938 + Frc consts -- 6.6225 6.7280 6.7521 + IR Inten -- 5.7769 7.7362 1.7128 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.02 -0.08 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 + 2 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 + 3 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 5 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.09 -0.00 + 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 9 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 + 10 6 -0.01 0.02 0.00 -0.06 0.06 0.00 0.01 -0.01 -0.00 + 11 1 0.25 0.92 0.00 -0.06 -0.21 -0.00 0.01 0.04 0.00 + 12 1 -0.13 -0.03 0.00 0.17 0.04 -0.00 0.06 0.01 -0.00 + 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 15 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.04 0.00 + 16 1 0.00 0.01 -0.00 0.03 0.15 0.00 0.18 0.96 0.00 + 17 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 19 1 0.17 -0.17 -0.00 0.67 -0.67 -0.00 -0.11 0.11 0.00 + 49 50 51 + A A A + Frequencies -- 3257.3360 3627.1053 3757.6909 + Red. masses -- 1.0954 1.0469 1.1052 + Frc consts -- 6.8480 8.1146 9.1948 + IR Inten -- 2.3520 165.3449 123.8914 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 2 6 -0.08 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 3 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 5 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 8 7 -0.00 0.00 0.00 -0.05 0.03 -0.00 -0.05 -0.07 0.00 + 9 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 10 6 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 11 1 0.04 0.16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 12 1 0.95 0.20 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 13 1 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 + 14 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 + 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 16 1 -0.01 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 + 17 1 -0.00 0.00 -0.00 -0.11 -0.65 0.00 0.12 0.75 -0.00 + 18 1 -0.00 0.00 -0.00 0.71 0.25 0.00 0.61 0.21 0.00 + 19 1 -0.09 0.09 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 7 and mass 14.00307 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 7 and mass 14.00307 + Atom 9 has atomic number 8 and mass 15.99491 + Atom 10 has atomic number 6 and mass 12.00000 + Atom 11 has atomic number 1 and mass 1.00783 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Molecular mass: 137.07149 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 696.175401873.663772558.36873 + X 0.99908 -0.04286 0.00001 + Y 0.04286 0.99908 -0.00001 + Z -0.00001 0.00001 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.12441 0.04623 0.03386 + Rotational constants (GHZ): 2.59237 0.96322 0.70543 + Zero-point vibrational energy 404183.1 (Joules/Mol) + 96.60208 (Kcal/Mol) + Warning -- explicit consideration of 14 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 111.31 161.17 207.24 262.76 291.36 + (Kelvin) 423.11 523.93 532.07 576.76 624.88 + 695.97 793.89 830.56 878.15 905.10 + 938.14 959.53 1052.78 1114.38 1307.72 + 1364.93 1383.83 1479.17 1495.56 1546.02 + 1617.41 1629.13 1641.31 1666.50 1820.10 + 1896.22 1944.63 2023.44 2047.76 2074.46 + 2075.23 2095.67 2171.16 2229.94 2287.88 + 2341.73 2477.62 4387.55 4502.15 4593.05 + 4618.34 4653.67 4657.23 4686.58 5218.60 + 5406.48 + + Zero-point correction= 0.153945 (Hartree/Particle) + Thermal correction to Energy= 0.163510 + Thermal correction to Enthalpy= 0.164454 + Thermal correction to Gibbs Free Energy= 0.118746 + Sum of electronic and zero-point Energies= -455.923256 + Sum of electronic and thermal Energies= -455.913691 + Sum of electronic and thermal Enthalpies= -455.912747 + Sum of electronic and thermal Free Energies= -455.958455 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 102.604 36.367 96.200 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 40.658 + Rotational 0.889 2.981 29.591 + Vibrational 100.827 30.405 24.574 + Vibration 1 0.599 1.964 3.957 + Vibration 2 0.607 1.940 3.234 + Vibration 3 0.616 1.909 2.750 + Vibration 4 0.630 1.863 2.301 + Vibration 5 0.639 1.836 2.110 + Vibration 6 0.689 1.685 1.450 + Vibration 7 0.738 1.546 1.104 + Vibration 8 0.742 1.534 1.081 + Vibration 9 0.767 1.468 0.959 + Vibration 10 0.795 1.395 0.845 + Vibration 11 0.840 1.286 0.700 + Vibration 12 0.907 1.136 0.540 + Vibration 13 0.934 1.080 0.490 + Vibration 14 0.969 1.010 0.432 + Q Log10(Q) Ln(Q) + Total Bot 0.240179D-54 -54.619465 -125.765965 + Total V=0 0.155009D+17 16.190356 37.279673 + Vib (Bot) 0.291138D-68 -68.535902 -157.809745 + Vib (Bot) 1 0.266315D+01 0.425396 0.979510 + Vib (Bot) 2 0.182756D+01 0.261872 0.602984 + Vib (Bot) 3 0.141013D+01 0.149260 0.343684 + Vib (Bot) 4 0.109880D+01 0.040918 0.094218 + Vib (Bot) 5 0.983703D+00 -0.007136 -0.016431 + Vib (Bot) 6 0.648822D+00 -0.187874 -0.432596 + Vib (Bot) 7 0.501946D+00 -0.299343 -0.689263 + Vib (Bot) 8 0.492375D+00 -0.307704 -0.708516 + Vib (Bot) 9 0.444346D+00 -0.352279 -0.811152 + Vib (Bot) 10 0.399828D+00 -0.398127 -0.916721 + Vib (Bot) 11 0.344639D+00 -0.462636 -1.065258 + Vib (Bot) 12 0.283922D+00 -0.546801 -1.259056 + Vib (Bot) 13 0.264693D+00 -0.577258 -1.329185 + Vib (Bot) 14 0.242040D+00 -0.616113 -1.418653 + Vib (V=0) 0.187897D+03 2.273919 5.235892 + Vib (V=0) 1 0.320968D+01 0.506462 1.166171 + Vib (V=0) 2 0.239473D+01 0.379256 0.873269 + Vib (V=0) 3 0.199615D+01 0.300194 0.691222 + Vib (V=0) 4 0.170721D+01 0.232287 0.534861 + Vib (V=0) 5 0.160348D+01 0.205064 0.472177 + Vib (V=0) 6 0.131913D+01 0.120287 0.276971 + Vib (V=0) 7 0.120848D+01 0.082241 0.189367 + Vib (V=0) 8 0.120174D+01 0.079809 0.183767 + Vib (V=0) 9 0.116891D+01 0.067782 0.156073 + Vib (V=0) 10 0.114021D+01 0.056983 0.131208 + Vib (V=0) 11 0.110727D+01 0.044253 0.101897 + Vib (V=0) 12 0.107499D+01 0.031404 0.072310 + Vib (V=0) 13 0.106574D+01 0.027651 0.063670 + Vib (V=0) 14 0.105550D+01 0.023459 0.054017 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.630775D+08 7.799875 17.959875 + Rotational 0.653932D+06 5.815532 13.390758 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000050786 0.000004132 0.000004725 + 2 6 -0.000034298 -0.000024272 -0.000003806 + 3 7 0.000072145 0.000010333 -0.000001519 + 4 6 -0.000040006 -0.000020774 0.000001194 + 5 6 -0.000072240 0.000010862 -0.000005842 + 6 6 0.000047784 0.000001051 0.000003861 + 7 6 -0.000034954 -0.000006962 -0.000006888 + 8 7 0.000029606 -0.000005410 0.000007044 + 9 8 0.000006727 -0.000005344 0.000002408 + 10 6 -0.000045183 0.000018634 0.000005528 + 11 1 0.000000571 -0.000001317 0.000001448 + 12 1 0.000005164 0.000004847 -0.000006414 + 13 1 0.000005493 0.000006434 0.000006398 + 14 1 0.000006626 0.000004852 0.000000512 + 15 1 0.000002882 0.000006025 -0.000000103 + 16 1 0.000003085 0.000002161 -0.000001985 + 17 1 -0.000004867 -0.000002744 -0.000004014 + 18 1 -0.000001652 0.000001307 -0.000004117 + 19 1 0.000002331 -0.000003815 0.000001573 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000072240 RMS 0.000020782 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000042638 RMS 0.000008966 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00105 0.00314 0.00661 0.00828 0.00969 + Eigenvalues --- 0.01099 0.01267 0.01603 0.01679 0.02058 + Eigenvalues --- 0.02290 0.02459 0.03217 0.05543 0.05775 + Eigenvalues --- 0.05932 0.10268 0.10391 0.10911 0.11635 + Eigenvalues --- 0.12086 0.12161 0.12802 0.15305 0.17487 + Eigenvalues --- 0.17522 0.18657 0.20416 0.21022 0.21332 + Eigenvalues --- 0.23302 0.29669 0.33533 0.33733 0.33890 + Eigenvalues --- 0.34621 0.35668 0.36355 0.36822 0.37111 + Eigenvalues --- 0.37380 0.39514 0.40525 0.43402 0.43973 + Eigenvalues --- 0.46372 0.47895 0.48562 0.50853 0.55557 + Eigenvalues --- 0.77301 + Angle between quadratic step and forces= 78.92 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00098687 RMS(Int)= 0.00000097 + Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000007 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.60532 0.00002 0.00000 0.00011 0.00011 2.60543 + R2 2.63875 -0.00003 0.00000 -0.00013 -0.00013 2.63862 + R3 2.06261 -0.00000 0.00000 -0.00000 -0.00000 2.06261 + R4 2.64694 -0.00001 0.00000 -0.00003 -0.00003 2.64691 + R5 2.05417 -0.00000 0.00000 -0.00001 -0.00001 2.05416 + R6 2.73026 0.00002 0.00000 0.00011 0.00011 2.73037 + R7 2.54917 -0.00004 0.00000 -0.00017 -0.00017 2.54901 + R8 2.07873 -0.00001 0.00000 -0.00006 -0.00006 2.07867 + R9 2.07866 -0.00000 0.00000 0.00001 0.00001 2.07867 + R10 2.06827 -0.00000 0.00000 -0.00001 -0.00001 2.06826 + R11 2.59589 0.00003 0.00000 0.00009 0.00009 2.59598 + R12 2.05894 -0.00000 0.00000 0.00000 0.00000 2.05895 + R13 2.79355 0.00000 0.00000 -0.00008 -0.00008 2.79347 + R14 2.73868 0.00001 0.00000 0.00007 0.00007 2.73875 + R15 2.55889 0.00002 0.00000 0.00007 0.00007 2.55896 + R16 2.33538 0.00000 0.00000 0.00002 0.00002 2.33539 + R17 1.90659 -0.00000 0.00000 -0.00000 -0.00000 1.90659 + R18 1.90858 -0.00000 0.00000 -0.00001 -0.00001 1.90856 + R19 2.05747 -0.00000 0.00000 0.00001 0.00001 2.05747 + A1 2.12498 -0.00000 0.00000 -0.00000 -0.00000 2.12498 + A2 2.05946 -0.00000 0.00000 -0.00002 -0.00002 2.05945 + A3 2.09874 0.00000 0.00000 0.00002 0.00002 2.09876 + A4 2.08367 -0.00001 0.00000 -0.00008 -0.00008 2.08359 + A5 2.17268 0.00000 0.00000 0.00002 0.00002 2.17270 + A6 2.02684 0.00001 0.00000 0.00006 0.00006 2.02690 + A7 2.06660 -0.00001 0.00000 -0.00008 -0.00008 2.06652 + A8 2.09286 0.00001 0.00000 0.00008 0.00008 2.09294 + A9 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12372 + A10 1.92379 -0.00001 0.00000 -0.00014 -0.00014 1.92364 + A11 1.92367 -0.00001 0.00000 -0.00003 -0.00003 1.92365 + A12 1.91266 -0.00000 0.00000 -0.00004 -0.00004 1.91262 + A13 1.89334 0.00001 0.00000 0.00006 0.00006 1.89339 + A14 1.90505 0.00001 0.00000 0.00008 0.00008 1.90513 + A15 1.90505 0.00001 0.00000 0.00008 0.00008 1.90513 + A16 2.14557 0.00001 0.00000 0.00004 0.00004 2.14560 + A17 2.03623 0.00000 0.00000 0.00004 0.00004 2.03627 + A18 2.10139 -0.00001 0.00000 -0.00008 -0.00008 2.10131 + A19 2.03599 -0.00000 0.00000 0.00002 0.00002 2.03600 + A20 2.06731 -0.00002 0.00000 -0.00012 -0.00012 2.06719 + A21 2.17989 0.00002 0.00000 0.00010 0.00010 2.17999 + A22 2.02582 0.00000 0.00000 -0.00000 -0.00000 2.02582 + A23 2.14248 0.00001 0.00000 0.00005 0.00005 2.14254 + A24 2.11488 -0.00001 0.00000 -0.00005 -0.00005 2.11483 + A25 2.14854 -0.00001 0.00000 -0.00008 -0.00008 2.14846 + A26 2.07538 0.00001 0.00000 0.00005 0.00005 2.07544 + A27 2.05926 0.00000 0.00000 0.00003 0.00003 2.05929 + A28 2.05198 0.00001 0.00000 0.00008 0.00008 2.05206 + A29 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 + A30 2.13523 -0.00001 0.00000 -0.00008 -0.00008 2.13515 + D1 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 + D2 3.14127 0.00000 0.00000 0.00032 0.00032 3.14159 + D3 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 + D4 -0.00032 0.00000 0.00000 0.00032 0.00032 0.00000 + D5 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 + D6 3.14151 0.00000 0.00000 0.00010 0.00010 -3.14158 + D7 3.14144 0.00000 0.00000 0.00015 0.00015 -3.14159 + D8 -0.00009 -0.00000 0.00000 0.00010 0.00010 0.00001 + D9 -3.14019 -0.00001 0.00000 -0.00141 -0.00141 3.14159 + D10 0.00010 -0.00000 0.00000 -0.00010 -0.00010 -0.00000 + D11 0.00168 -0.00001 0.00000 -0.00169 -0.00169 -0.00001 + D12 -3.14122 -0.00000 0.00000 -0.00037 -0.00037 3.14159 + D13 1.04643 -0.00000 0.00000 -0.00178 -0.00178 1.04466 + D14 -1.04297 0.00000 0.00000 -0.00174 -0.00174 -1.04471 + D15 -3.13982 -0.00000 0.00000 -0.00180 -0.00180 3.14156 + D16 -2.09383 -0.00000 0.00000 -0.00311 -0.00311 -2.09694 + D17 2.09995 -0.00000 0.00000 -0.00308 -0.00308 2.09688 + D18 0.00310 -0.00000 0.00000 -0.00314 -0.00314 -0.00003 + D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 + D20 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 + D21 3.14025 0.00000 0.00000 0.00135 0.00135 -3.14159 + D22 -0.00139 0.00000 0.00000 0.00140 0.00140 0.00001 + D23 3.14140 0.00000 0.00000 0.00020 0.00020 -3.14158 + D24 -0.00018 0.00000 0.00000 0.00019 0.00019 0.00000 + D25 -0.00014 0.00000 0.00000 0.00015 0.00015 0.00001 + D26 3.14146 0.00000 0.00000 0.00014 0.00014 -3.14159 + D27 -3.14133 -0.00000 0.00000 -0.00031 -0.00031 3.14155 + D28 0.00035 -0.00000 0.00000 -0.00041 -0.00041 -0.00005 + D29 0.00026 -0.00000 0.00000 -0.00030 -0.00030 -0.00004 + D30 -3.14125 -0.00000 0.00000 -0.00039 -0.00039 3.14155 + D31 0.00025 -0.00000 0.00000 -0.00025 -0.00025 -0.00000 + D32 -3.14141 -0.00000 0.00000 -0.00020 -0.00020 3.14157 + D33 -3.14134 -0.00000 0.00000 -0.00027 -0.00027 3.14158 + D34 0.00019 -0.00000 0.00000 -0.00021 -0.00021 -0.00003 + D35 0.00073 -0.00000 0.00000 -0.00082 -0.00082 -0.00009 + D36 3.14110 0.00000 0.00000 0.00053 0.00053 -3.14156 + D37 -3.14095 -0.00000 0.00000 -0.00072 -0.00072 3.14151 + D38 -0.00058 0.00000 0.00000 0.00062 0.00062 0.00004 + Item Value Threshold Converged? + Maximum Force 0.000043 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.003390 0.001800 NO + RMS Displacement 0.000987 0.001200 YES + Predicted change in Energy=-5.703079D-08 + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3787 -DE/DX = 0.0 ! + ! R2 R(1,10) 1.3963 -DE/DX = 0.0 ! + ! R3 R(1,11) 1.0915 -DE/DX = 0.0 ! + ! R4 R(2,3) 1.4007 -DE/DX = 0.0 ! + ! R5 R(2,12) 1.087 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.4448 -DE/DX = 0.0 ! + ! R7 R(3,5) 1.3489 -DE/DX = 0.0 ! + ! R8 R(4,13) 1.1 -DE/DX = 0.0 ! + ! R9 R(4,14) 1.1 -DE/DX = 0.0 ! + ! R10 R(4,15) 1.0945 -DE/DX = 0.0 ! + ! R11 R(5,6) 1.3737 -DE/DX = 0.0 ! + ! R12 R(5,16) 1.0895 -DE/DX = 0.0 ! + ! R13 R(6,7) 1.4782 -DE/DX = 0.0 ! + ! R14 R(6,10) 1.4493 -DE/DX = 0.0 ! + ! R15 R(7,8) 1.3541 -DE/DX = 0.0 ! + ! R16 R(7,9) 1.2358 -DE/DX = 0.0 ! + ! R17 R(8,17) 1.0089 -DE/DX = 0.0 ! + ! R18 R(8,18) 1.01 -DE/DX = 0.0 ! + ! R19 R(10,19) 1.0888 -DE/DX = 0.0 ! + ! A1 A(2,1,10) 121.7525 -DE/DX = 0.0 ! + ! A2 A(2,1,11) 117.9977 -DE/DX = 0.0 ! + ! A3 A(10,1,11) 120.2498 -DE/DX = 0.0 ! + ! A4 A(1,2,3) 119.3809 -DE/DX = 0.0 ! + ! A5 A(1,2,12) 124.4866 -DE/DX = 0.0 ! + ! A6 A(3,2,12) 116.1326 -DE/DX = 0.0 ! + ! A7 A(2,3,4) 118.4028 -DE/DX = 0.0 ! + ! A8 A(2,3,5) 119.9169 -DE/DX = 0.0 ! + ! A9 A(4,3,5) 121.6804 -DE/DX = 0.0 ! + ! A10 A(3,4,13) 110.2167 -DE/DX = 0.0 ! + ! A11 A(3,4,14) 110.2169 -DE/DX = 0.0 ! + ! A12 A(3,4,15) 109.5849 -DE/DX = 0.0 ! + ! A13 A(13,4,14) 108.4834 -DE/DX = 0.0 ! + ! A14 A(13,4,15) 109.1557 -DE/DX = 0.0 ! + ! A15 A(14,4,15) 109.1557 -DE/DX = 0.0 ! + ! A16 A(3,5,6) 122.934 -DE/DX = 0.0 ! + ! A17 A(3,5,16) 116.6695 -DE/DX = 0.0 ! + ! A18 A(6,5,16) 120.3964 -DE/DX = 0.0 ! + ! A19 A(5,6,7) 116.6544 -DE/DX = 0.0 ! + ! A20 A(5,6,10) 118.4413 -DE/DX = 0.0 ! + ! A21 A(7,6,10) 124.9043 -DE/DX = 0.0 ! + ! A22 A(6,7,8) 116.0709 -DE/DX = 0.0 ! + ! A23 A(6,7,9) 122.7582 -DE/DX = 0.0 ! + ! A24 A(8,7,9) 121.1709 -DE/DX = 0.0 ! + ! A25 A(7,8,17) 123.0976 -DE/DX = 0.0 ! + ! A26 A(7,8,18) 118.9138 -DE/DX = 0.0 ! + ! A27 A(17,8,18) 117.9886 -DE/DX = 0.0 ! + ! A28 A(1,10,6) 117.5744 -DE/DX = 0.0 ! + ! A29 A(1,10,19) 120.0905 -DE/DX = 0.0 ! + ! A30 A(6,10,19) 122.3351 -DE/DX = 0.0 ! + ! D1 D(10,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D2 D(10,1,2,12) 180.0 -DE/DX = 0.0 ! + ! D3 D(11,1,2,3) -179.9999 -DE/DX = 0.0 ! + ! D4 D(11,1,2,12) 0.0001 -DE/DX = 0.0 ! + ! D5 D(2,1,10,6) 0.0001 -DE/DX = 0.0 ! + ! D6 D(2,1,10,19) -179.9991 -DE/DX = 0.0 ! + ! D7 D(11,1,10,6) -180.0 -DE/DX = 0.0 ! + ! D8 D(11,1,10,19) 0.0009 -DE/DX = 0.0 ! + ! D9 D(1,2,3,4) 179.9996 -DE/DX = 0.0 ! + ! D10 D(1,2,3,5) -0.0001 -DE/DX = 0.0 ! + ! D11 D(12,2,3,4) -0.0003 -DE/DX = 0.0 ! + ! D12 D(12,2,3,5) 180.0 -DE/DX = 0.0 ! + ! D13 D(2,3,4,13) 59.8544 -DE/DX = 0.0 ! + ! D14 D(2,3,4,14) -59.8576 -DE/DX = 0.0 ! + ! D15 D(2,3,4,15) 179.9984 -DE/DX = 0.0 ! + ! D16 D(5,3,4,13) -120.1458 -DE/DX = 0.0 ! + ! D17 D(5,3,4,14) 120.1421 -DE/DX = 0.0 ! + ! D18 D(5,3,4,15) -0.0019 -DE/DX = 0.0 ! + ! D19 D(2,3,5,6) 0.0 -DE/DX = 0.0 ! + ! D20 D(2,3,5,16) -179.9999 -DE/DX = 0.0 ! + ! D21 D(4,3,5,6) -179.9997 -DE/DX = 0.0 ! + ! D22 D(4,3,5,16) 0.0004 -DE/DX = 0.0 ! + ! D23 D(3,5,6,7) -179.9994 -DE/DX = 0.0 ! + ! D24 D(3,5,6,10) 0.0002 -DE/DX = 0.0 ! + ! D25 D(16,5,6,7) 0.0005 -DE/DX = 0.0 ! + ! D26 D(16,5,6,10) -179.9999 -DE/DX = 0.0 ! + ! D27 D(5,6,7,8) 179.9973 -DE/DX = 0.0 ! + ! D28 D(5,6,7,9) -0.0031 -DE/DX = 0.0 ! + ! D29 D(10,6,7,8) -0.0023 -DE/DX = 0.0 ! + ! D30 D(10,6,7,9) 179.9973 -DE/DX = 0.0 ! + ! D31 D(5,6,10,1) -0.0002 -DE/DX = 0.0 ! + ! D32 D(5,6,10,19) 179.999 -DE/DX = 0.0 ! + ! D33 D(7,6,10,1) 179.9994 -DE/DX = 0.0 ! + ! D34 D(7,6,10,19) -0.0015 -DE/DX = 0.0 ! + ! D35 D(6,7,8,17) -0.0054 -DE/DX = 0.0 ! + ! D36 D(6,7,8,18) -179.9981 -DE/DX = 0.0 ! + ! D37 D(9,7,8,17) 179.9951 -DE/DX = 0.0 ! + ! D38 D(9,7,8,18) 0.0023 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.181783D+01 0.462045D+01 0.154122D+02 + x -0.125109D+01 -0.317994D+01 -0.106071D+02 + y 0.131407D+01 0.334003D+01 0.111411D+02 + z 0.111780D+00 0.284117D+00 0.947713D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.162213D+03 0.240375D+02 0.267453D+02 + aniso 0.117410D+03 0.173983D+02 0.193582D+02 + xx 0.228164D+03 0.338104D+02 0.376191D+02 + yx -0.635040D+01 -0.941032D+00 -0.104704D+01 + yy 0.159403D+03 0.236211D+02 0.262820D+02 + zx 0.152124D+02 0.225424D+01 0.250819D+01 + zy 0.122951D+02 0.182194D+01 0.202718D+01 + zz 0.990719D+02 0.146809D+02 0.163347D+02 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 1.52871585 0.76737727 3.12453514 + 6 -0.67783201 -0.54488764 3.56817648 + 7 -2.11511141 -1.40029436 1.51663882 + 6 -4.42203822 -2.76832240 2.02740413 + 6 -1.33318733 -0.93612365 -0.86483828 + 6 0.84906185 0.36138331 -1.40604352 + 6 1.45575273 0.72069288 -4.10914072 + 7 3.61175325 2.00190311 -4.61716392 + 8 0.09652506 -0.08779820 -5.82751806 + 6 2.37671100 1.27102779 0.67703614 + 1 2.61510576 1.41400967 4.75425330 + 1 -1.41501161 -0.98342692 5.43469108 + 1 -5.73422370 -1.58211409 3.11927614 + 1 -4.01169391 -4.48281053 3.12876213 + 1 -5.31855148 -3.30655487 0.24293870 + 1 -2.52700549 -1.64665103 -2.38444370 + 1 4.76190495 2.68481027 -3.25853369 + 1 4.10480734 2.29313085 -6.43780753 + 1 4.12717144 2.31224916 0.38563787 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.181783D+01 0.462045D+01 0.154122D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.181783D+01 0.462045D+01 0.154122D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.162213D+03 0.240375D+02 0.267453D+02 + aniso 0.117410D+03 0.173983D+02 0.193582D+02 + xx 0.168144D+03 0.249164D+02 0.277232D+02 + yx 0.436295D+02 0.646522D+01 0.719353D+01 + yy 0.120626D+03 0.178749D+02 0.198885D+02 + zx -0.294696D+02 -0.436695D+01 -0.485889D+01 + zy -0.174649D+02 -0.258803D+01 -0.287957D+01 + zz 0.197869D+03 0.293211D+02 0.326241D+02 + + ---------------------------------------------------------------------- + Unable to Open any file for archive entry. + 1\1\GINC-EXP-10-26\Freq\UPBE1PBE\GenECP\C7H9N2O1(2)\APLATT\11-Feb-2026 + \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk 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0.24371300 + 2 4.88431500 0.32080400 + + Initial command: + /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/aplatt/job_46371443/Gau-3795826.inp" -scrdir="/scratch/aplatt/job_46371443/" + Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 3795827. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 11-Feb-2026 + ****************************************** + %nprocshared=16 + Will use up to 16 processors via shared memory. + %mem=64GB + ----------------------------------------------------------- + # pbe1pbe emp=gd3bj genECP scrf=(smd,solvent=DMSO) opt freq + ----------------------------------------------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=21,74=-13,124=41/1,2,3; + 4//1; + 5/5=2,38=5,53=21/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=21,74=-13,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=21/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + -------------------------- + A1b_rad_lowestE_conf_1_opt + -------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -2.2438 -1.7969 0.1445 + C -1.1821 -0.757 0.0943 + C -1.4984 0.5908 0.0505 + N -0.554 1.5404 -0.0149 + C -0.96 2.927 -0.0728 + C 0.7326 1.2102 -0.032 + C 1.14 -0.1178 0.0293 + C 2.6392 -0.3401 -0.0646 + N 3.0976 -1.5124 0.3985 + O 3.3303 0.5225 -0.5499 + C 0.1732 -1.1096 0.085 + H -2.1303 -2.4091 1.0379 + H -2.1576 -2.4615 -0.7139 + H -3.236 -1.3568 0.1467 + H -2.5265 0.9228 0.0593 + H -0.0894 3.574 -0.1499 + H -1.6014 3.0942 -0.939 + H -1.5196 3.1925 0.8252 + H 1.482 1.9859 -0.1134 + H 2.5331 -2.1847 0.8859 + H 4.0924 -1.6732 0.3531 + H 0.4414 -2.1553 0.0974 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.487 estimate D2E/DX2 ! + ! R2 R(1,12) 1.089 estimate D2E/DX2 ! + ! R3 R(1,13) 1.089 estimate D2E/DX2 ! + ! R4 R(1,14) 1.0854 estimate D2E/DX2 ! + ! R5 R(2,3) 1.3851 estimate D2E/DX2 ! + ! R6 R(2,11) 1.4004 estimate D2E/DX2 ! + ! R7 R(3,4) 1.3409 estimate D2E/DX2 ! + ! R8 R(3,15) 1.0804 estimate D2E/DX2 ! + ! R9 R(4,5) 1.446 estimate D2E/DX2 ! + ! R10 R(4,6) 1.3284 estimate D2E/DX2 ! + ! R11 R(5,16) 1.0874 estimate D2E/DX2 ! + ! R12 R(5,17) 1.0907 estimate D2E/DX2 ! + ! R13 R(5,18) 1.0909 estimate D2E/DX2 ! + ! R14 R(6,7) 1.3904 estimate D2E/DX2 ! + ! R15 R(6,19) 1.0816 estimate D2E/DX2 ! + ! R16 R(7,8) 1.5185 estimate D2E/DX2 ! + ! R17 R(7,11) 1.3862 estimate D2E/DX2 ! + ! R18 R(8,9) 1.3412 estimate D2E/DX2 ! + ! R19 R(8,10) 1.2072 estimate D2E/DX2 ! + ! R20 R(9,20) 1.0041 estimate D2E/DX2 ! + ! R21 R(9,21) 1.0087 estimate D2E/DX2 ! + ! R22 R(11,22) 1.0796 estimate D2E/DX2 ! + ! A1 A(2,1,12) 110.2695 estimate D2E/DX2 ! + ! A2 A(2,1,13) 110.0999 estimate D2E/DX2 ! + ! A3 A(2,1,14) 111.6654 estimate D2E/DX2 ! + ! A4 A(12,1,13) 107.1778 estimate D2E/DX2 ! + ! A5 A(12,1,14) 108.7572 estimate D2E/DX2 ! + ! A6 A(13,1,14) 108.7473 estimate D2E/DX2 ! + ! A7 A(1,2,3) 121.233 estimate D2E/DX2 ! + ! A8 A(1,2,11) 121.0059 estimate D2E/DX2 ! + ! A9 A(3,2,11) 117.7607 estimate D2E/DX2 ! + ! A10 A(2,3,4) 121.994 estimate D2E/DX2 ! + ! A11 A(2,3,15) 121.0681 estimate D2E/DX2 ! + ! A12 A(4,3,15) 116.936 estimate D2E/DX2 ! + ! A13 A(3,4,5) 118.9021 estimate D2E/DX2 ! + ! A14 A(3,4,6) 120.4475 estimate D2E/DX2 ! + ! A15 A(5,4,6) 120.6498 estimate D2E/DX2 ! + ! A16 A(4,5,16) 110.4015 estimate D2E/DX2 ! + ! A17 A(4,5,17) 110.1155 estimate D2E/DX2 ! + ! A18 A(4,5,18) 110.1486 estimate D2E/DX2 ! + ! A19 A(16,5,17) 108.8618 estimate D2E/DX2 ! + ! A20 A(16,5,18) 108.9201 estimate D2E/DX2 ! + ! A21 A(17,5,18) 108.3469 estimate D2E/DX2 ! + ! A22 A(4,6,7) 121.3738 estimate D2E/DX2 ! + ! A23 A(4,6,19) 119.5868 estimate D2E/DX2 ! + ! A24 A(7,6,19) 119.0299 estimate D2E/DX2 ! + ! A25 A(6,7,8) 115.2376 estimate D2E/DX2 ! + ! A26 A(6,7,11) 118.7364 estimate D2E/DX2 ! + ! A27 A(8,7,11) 125.8975 estimate D2E/DX2 ! + ! A28 A(7,8,9) 116.3619 estimate D2E/DX2 ! + ! A29 A(7,8,10) 119.0439 estimate D2E/DX2 ! + ! A30 A(9,8,10) 124.5912 estimate D2E/DX2 ! + ! A31 A(8,9,20) 124.1033 estimate D2E/DX2 ! + ! A32 A(8,9,21) 117.4418 estimate D2E/DX2 ! + ! A33 A(20,9,21) 118.0048 estimate D2E/DX2 ! + ! A34 A(2,11,7) 119.6762 estimate D2E/DX2 ! + ! A35 A(2,11,22) 118.9603 estimate D2E/DX2 ! + ! A36 A(7,11,22) 121.3467 estimate D2E/DX2 ! + ! D1 D(12,1,2,3) -121.3369 estimate D2E/DX2 ! + ! D2 D(12,1,2,11) 58.8906 estimate D2E/DX2 ! + ! D3 D(13,1,2,3) 120.6029 estimate D2E/DX2 ! + ! D4 D(13,1,2,11) -59.1696 estimate D2E/DX2 ! + ! D5 D(14,1,2,3) -0.3027 estimate D2E/DX2 ! + ! D6 D(14,1,2,11) 179.9248 estimate D2E/DX2 ! + ! D7 D(1,2,3,4) -178.9993 estimate D2E/DX2 ! + ! D8 D(1,2,3,15) 0.4733 estimate D2E/DX2 ! + ! D9 D(11,2,3,4) 0.7803 estimate D2E/DX2 ! + ! D10 D(11,2,3,15) -179.747 estimate D2E/DX2 ! + ! D11 D(1,2,11,7) 179.5947 estimate D2E/DX2 ! + ! D12 D(1,2,11,22) 1.0658 estimate D2E/DX2 ! + ! D13 D(3,2,11,7) -0.1855 estimate D2E/DX2 ! + ! D14 D(3,2,11,22) -178.7144 estimate D2E/DX2 ! + ! D15 D(2,3,4,5) 179.3118 estimate D2E/DX2 ! + ! D16 D(2,3,4,6) -0.3972 estimate D2E/DX2 ! + ! D17 D(15,3,4,5) -0.1816 estimate D2E/DX2 ! + ! D18 D(15,3,4,6) -179.8905 estimate D2E/DX2 ! + ! D19 D(3,4,5,16) -178.4416 estimate D2E/DX2 ! + ! D20 D(3,4,5,17) -58.2065 estimate D2E/DX2 ! + ! D21 D(3,4,5,18) 61.2295 estimate D2E/DX2 ! + ! D22 D(6,4,5,16) 1.2667 estimate D2E/DX2 ! + ! D23 D(6,4,5,17) 121.5018 estimate D2E/DX2 ! + ! D24 D(6,4,5,18) -119.0622 estimate D2E/DX2 ! + ! D25 D(3,4,6,7) -0.6012 estimate D2E/DX2 ! + ! D26 D(3,4,6,19) 178.2647 estimate D2E/DX2 ! + ! D27 D(5,4,6,7) 179.695 estimate D2E/DX2 ! + ! D28 D(5,4,6,19) -1.4392 estimate D2E/DX2 ! + ! D29 D(4,6,7,8) 177.2878 estimate D2E/DX2 ! + ! D30 D(4,6,7,11) 1.1652 estimate D2E/DX2 ! + ! D31 D(19,6,7,8) -1.5841 estimate D2E/DX2 ! + ! D32 D(19,6,7,11) -177.7067 estimate D2E/DX2 ! + ! D33 D(6,7,8,9) 159.8431 estimate D2E/DX2 ! + ! D34 D(6,7,8,10) -20.7588 estimate D2E/DX2 ! + ! D35 D(11,7,8,9) -24.3545 estimate D2E/DX2 ! + ! D36 D(11,7,8,10) 155.0436 estimate D2E/DX2 ! + ! D37 D(6,7,11,2) -0.7452 estimate D2E/DX2 ! + ! D38 D(6,7,11,22) 177.7477 estimate D2E/DX2 ! + ! D39 D(8,7,11,2) -176.4147 estimate D2E/DX2 ! + ! D40 D(8,7,11,22) 2.0781 estimate D2E/DX2 ! + ! D41 D(7,8,9,20) -7.2316 estimate D2E/DX2 ! + ! D42 D(7,8,9,21) -179.362 estimate D2E/DX2 ! + ! D43 D(10,8,9,20) 173.4075 estimate D2E/DX2 ! + ! D44 D(10,8,9,21) 1.2772 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 112 maximum allowed number of steps= 132. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.243800 -1.796900 0.144500 + 2 6 0 -1.182100 -0.757000 0.094300 + 3 6 0 -1.498400 0.590800 0.050500 + 4 7 0 -0.554000 1.540400 -0.014900 + 5 6 0 -0.960000 2.927000 -0.072800 + 6 6 0 0.732600 1.210200 -0.032000 + 7 6 0 1.140000 -0.117800 0.029300 + 8 6 0 2.639200 -0.340100 -0.064600 + 9 7 0 3.097600 -1.512400 0.398500 + 10 8 0 3.330300 0.522500 -0.549900 + 11 6 0 0.173200 -1.109600 0.085000 + 12 1 0 -2.130300 -2.409100 1.037900 + 13 1 0 -2.157600 -2.461500 -0.713900 + 14 1 0 -3.236000 -1.356800 0.146700 + 15 1 0 -2.526500 0.922800 0.059300 + 16 1 0 -0.089400 3.574000 -0.149900 + 17 1 0 -1.601400 3.094200 -0.939000 + 18 1 0 -1.519600 3.192500 0.825200 + 19 1 0 1.482000 1.985900 -0.113400 + 20 1 0 2.533100 -2.184700 0.885900 + 21 1 0 4.092400 -1.673200 0.353100 + 22 1 0 0.441400 -2.155300 0.097400 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.486983 0.000000 + 3 C 2.503112 1.385110 0.000000 + 4 N 3.744116 2.384215 1.340861 0.000000 + 5 C 4.900061 3.694470 2.400606 1.445976 0.000000 + 6 C 4.234709 2.748073 2.316856 1.328407 2.411216 + 7 C 3.779253 2.409346 2.731981 2.370911 3.700166 + 8 C 5.099968 3.847257 4.242588 3.706113 4.860890 + 9 N 5.354999 4.356489 5.066337 4.777517 6.032787 + 10 O 6.077203 4.734329 4.866363 4.050942 4.941247 + 11 C 2.513526 1.400447 2.384701 2.749782 4.195615 + 12 H 1.088960 2.125770 3.220816 4.380829 5.574695 + 13 H 1.089024 2.123701 3.214870 4.367532 5.557084 + 14 H 1.085428 2.140330 2.611830 3.951330 4.855852 + 15 H 2.735680 2.151828 1.080412 2.068258 2.547193 + 16 H 5.794366 4.473387 3.305287 2.090361 1.087427 + 17 H 5.050694 4.009397 2.693832 2.089331 1.090712 + 18 H 5.087429 4.030716 2.714674 2.089877 1.090892 + 19 H 5.315795 3.829369 3.294837 2.086497 2.617381 + 20 H 4.849622 4.058038 4.965308 4.921178 6.265008 + 21 H 6.340840 5.359734 6.039396 5.661420 6.846165 + 22 H 2.709422 2.142663 3.362453 3.829051 5.274719 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.390438 0.000000 + 8 C 2.457563 1.518498 0.000000 + 9 N 3.631956 2.431752 1.341223 0.000000 + 10 O 2.736640 2.354330 1.207151 2.257084 0.000000 + 11 C 2.389161 1.386172 2.587599 2.968610 3.610281 + 12 H 4.737110 4.118518 5.314546 5.342644 6.397932 + 13 H 4.722248 4.113325 5.284999 5.454847 6.248856 + 14 H 4.729821 4.549536 5.966264 6.340513 6.865371 + 15 H 3.273021 3.811426 5.319279 6.138058 5.901989 + 16 H 2.505421 3.895244 4.772076 6.027369 4.600652 + 17 H 3.133634 4.332415 5.526453 6.714929 5.575545 + 18 H 3.120370 4.320303 5.528709 6.605808 5.704501 + 19 H 1.081636 2.136090 2.598417 3.887198 2.397558 + 20 H 3.950910 2.635634 2.077801 1.004095 3.166383 + 21 H 4.444159 3.352727 2.015792 1.008734 2.493452 + 22 H 3.380552 2.155014 2.855087 2.749433 3.991911 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.811197 0.000000 + 13 H 2.810428 1.752796 0.000000 + 14 H 3.418707 1.767525 1.767467 0.000000 + 15 H 3.379303 3.495167 3.491047 2.389059 0.000000 + 16 H 4.696834 6.432233 6.404905 5.856778 3.607226 + 17 H 4.676507 5.871472 5.588008 4.864367 2.562692 + 18 H 4.682044 5.638805 5.894369 4.909432 2.598459 + 19 H 3.366666 5.804328 5.778119 5.787989 4.150672 + 20 H 2.714113 4.671270 4.963733 5.874891 5.994946 + 21 H 3.968583 6.303372 6.389241 7.338130 7.115854 + 22 H 1.079617 2.750017 2.739848 3.763416 4.276047 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.771731 0.000000 + 18 H 1.772522 1.768829 0.000000 + 19 H 2.234433 3.378950 3.368450 0.000000 + 20 H 6.411943 6.949182 6.733672 4.415577 0.000000 + 21 H 6.728564 7.537704 7.442611 4.518940 1.725377 + 22 H 5.759148 5.727513 5.742315 4.275140 2.235577 + 21 22 + 21 H 0.000000 + 22 H 3.691558 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.134138 2.462621 0.125395 + 2 6 0 -1.341737 1.206692 0.048829 + 3 6 0 -1.961155 -0.030521 -0.015630 + 4 7 0 -1.261753 -1.173449 -0.065244 + 5 6 0 -1.977246 -2.428969 -0.116112 + 6 6 0 0.066452 -1.150571 -0.061715 + 7 6 0 0.769690 0.048172 -0.019431 + 8 6 0 2.280605 -0.089459 0.044041 + 9 7 0 2.992623 0.984177 -0.329076 + 10 8 0 2.758743 -1.129071 0.428494 + 11 6 0 0.058391 1.236223 0.044291 + 12 1 0 -1.892470 3.112926 -0.713971 + 13 1 0 -1.886153 3.006697 1.035592 + 14 1 0 -3.201260 2.264282 0.117303 + 15 1 0 -3.038230 -0.115274 -0.019599 + 16 1 0 -1.279384 -3.262880 -0.125029 + 17 1 0 -2.629634 -2.524403 0.752757 + 18 1 0 -2.593719 -2.474002 -1.014989 + 19 1 0 0.616653 -2.081739 -0.073662 + 20 1 0 2.593516 1.810551 -0.736539 + 21 1 0 3.998076 0.907305 -0.302622 + 22 1 0 0.561400 2.188878 0.115036 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5893261 0.8672437 0.5723370 + General basis read from cards: (5D, 7F) + ====================================================================================================== + Pseudopotential Parameters + ====================================================================================================== + Center Atomic Valence Angular Power + Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient + ====================================================================================================== + 1 6 + No pseudopotential on this center. + 2 6 + No pseudopotential on this center. + 3 6 + No pseudopotential on this center. + 4 7 + No pseudopotential on this center. + 5 6 + No pseudopotential on this center. + 6 6 + No pseudopotential on this center. + 7 6 + No pseudopotential on this center. + 8 6 + No pseudopotential on this center. + 9 7 + No pseudopotential on this center. + 10 8 + No pseudopotential on this center. + 11 6 + No pseudopotential on this center. + 12 1 + No pseudopotential on this center. + 13 1 + No pseudopotential on this center. + 14 1 + No pseudopotential on this center. + 15 1 + No pseudopotential on this center. + 16 1 + No pseudopotential on this center. + 17 1 + No pseudopotential on this center. + 18 1 + No pseudopotential on this center. + 19 1 + No pseudopotential on this center. + 20 1 + No pseudopotential on this center. + 21 1 + No pseudopotential on this center. + 22 1 + No pseudopotential on this center. + ====================================================================================================== + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 599.6035556653 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 599.5836568443 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 599.5840303393 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8782 LenP2D= 20148. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 1.11D-05 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9515883. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 251. + Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1616 1276. + Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 251. + Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1683 1252. + Error on total polarization charges = 0.03932 + SCF Done: E(UPBE1PBE) = -495.313184396 A.U. after 20 cycles + NFock= 20 Conv=0.50D-08 -V/T= 2.0099 + = 0.0000 = 0.0000 = 0.5000 = 0.7664 S= 0.5082 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.23 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7664, after 0.7501 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.17510 -14.44717 -14.40549 -10.33012 -10.26866 + Alpha occ. eigenvalues -- -10.25881 -10.24898 -10.24260 -10.23292 -10.22013 + Alpha occ. eigenvalues -- -10.21102 -1.05964 -1.02008 -0.91942 -0.84491 + Alpha occ. eigenvalues -- -0.80098 -0.73803 -0.71817 -0.66744 -0.62745 + Alpha occ. eigenvalues -- -0.59955 -0.55921 -0.53157 -0.51437 -0.49119 + Alpha occ. eigenvalues -- -0.48739 -0.46787 -0.43684 -0.43556 -0.42865 + Alpha occ. eigenvalues -- -0.42586 -0.41008 -0.39535 -0.38225 -0.37257 + Alpha occ. eigenvalues -- -0.36234 -0.30566 -0.28619 -0.27907 -0.26722 + Alpha occ. eigenvalues -- -0.11632 + Alpha virt. eigenvalues -- -0.02568 0.02795 0.04753 0.04837 0.05187 + Alpha virt. eigenvalues -- 0.07630 0.08090 0.08294 0.09380 0.10453 + Alpha virt. eigenvalues -- 0.10941 0.11752 0.12156 0.13111 0.13215 + Alpha virt. eigenvalues -- 0.13727 0.14753 0.15842 0.16217 0.16657 + Alpha virt. eigenvalues -- 0.17238 0.17737 0.18501 0.18974 0.19332 + Alpha virt. eigenvalues -- 0.20839 0.21481 0.21619 0.22527 0.23640 + Alpha virt. eigenvalues -- 0.23818 0.24600 0.25828 0.26085 0.27134 + Alpha virt. eigenvalues -- 0.27499 0.28351 0.29240 0.29470 0.30100 + Alpha virt. eigenvalues -- 0.30646 0.31854 0.32195 0.32852 0.33113 + Alpha virt. eigenvalues -- 0.33787 0.33976 0.34680 0.35367 0.35674 + Alpha virt. eigenvalues -- 0.36302 0.37011 0.37443 0.37705 0.37918 + Alpha virt. eigenvalues -- 0.38751 0.39016 0.39336 0.39502 0.40437 + Alpha virt. eigenvalues -- 0.40841 0.41039 0.41361 0.42226 0.42891 + Alpha virt. eigenvalues -- 0.43108 0.43566 0.44372 0.44848 0.45375 + Alpha virt. eigenvalues -- 0.46272 0.46972 0.47289 0.47941 0.48101 + Alpha virt. eigenvalues -- 0.49332 0.49815 0.50124 0.50282 0.50478 + Alpha virt. eigenvalues -- 0.51821 0.52590 0.53279 0.53614 0.54097 + Alpha virt. eigenvalues -- 0.54540 0.55037 0.55962 0.56535 0.57173 + Alpha virt. eigenvalues -- 0.57760 0.59030 0.59449 0.59825 0.60542 + Alpha virt. eigenvalues -- 0.61058 0.61612 0.63111 0.64272 0.64575 + Alpha virt. eigenvalues -- 0.65754 0.65939 0.66923 0.68332 0.68820 + Alpha virt. eigenvalues -- 0.69522 0.70915 0.71634 0.72587 0.73594 + Alpha virt. eigenvalues -- 0.74103 0.74580 0.75645 0.75719 0.77501 + Alpha virt. eigenvalues -- 0.78348 0.78925 0.79729 0.80842 0.82251 + Alpha virt. eigenvalues -- 0.83278 0.84803 0.86480 0.87429 0.88538 + Alpha virt. eigenvalues -- 0.90111 0.92240 0.92875 0.94453 0.96221 + Alpha virt. eigenvalues -- 0.97261 0.98253 0.98707 1.00157 1.00608 + Alpha virt. eigenvalues -- 1.01501 1.02985 1.04489 1.05432 1.06133 + Alpha virt. eigenvalues -- 1.06369 1.07688 1.08571 1.10683 1.11525 + Alpha virt. eigenvalues -- 1.13682 1.15133 1.15573 1.17450 1.18544 + Alpha virt. eigenvalues -- 1.20539 1.23549 1.24601 1.24830 1.25913 + Alpha virt. eigenvalues -- 1.27000 1.29788 1.32135 1.33001 1.33349 + Alpha virt. eigenvalues -- 1.35481 1.35855 1.37665 1.39012 1.40298 + Alpha virt. eigenvalues -- 1.41713 1.44056 1.44822 1.47965 1.54821 + Alpha virt. eigenvalues -- 1.56339 1.57968 1.59759 1.60403 1.61728 + Alpha virt. eigenvalues -- 1.62779 1.63467 1.63735 1.65831 1.66267 + Alpha virt. eigenvalues -- 1.69311 1.70923 1.71517 1.73478 1.74183 + Alpha virt. eigenvalues -- 1.75178 1.76204 1.77401 1.79366 1.80402 + Alpha virt. eigenvalues -- 1.80901 1.81951 1.85146 1.86868 1.88756 + Alpha virt. eigenvalues -- 1.91275 1.93278 1.94361 1.95666 1.97337 + Alpha virt. eigenvalues -- 1.99181 2.00090 2.00619 2.01662 2.03949 + Alpha virt. eigenvalues -- 2.04631 2.05261 2.06902 2.08917 2.11700 + Alpha virt. eigenvalues -- 2.12779 2.13079 2.15074 2.16617 2.17493 + Alpha virt. eigenvalues -- 2.19839 2.20561 2.22634 2.23741 2.24191 + Alpha virt. eigenvalues -- 2.26555 2.27072 2.29083 2.37691 2.39440 + Alpha virt. eigenvalues -- 2.40089 2.41635 2.42331 2.44555 2.48568 + Alpha virt. eigenvalues -- 2.48932 2.51677 2.52928 2.53555 2.55767 + Alpha virt. eigenvalues -- 2.58275 2.64746 2.64978 2.66350 2.69168 + Alpha virt. eigenvalues -- 2.70295 2.72704 2.75202 2.77158 2.79833 + Alpha virt. eigenvalues -- 2.80353 2.88090 2.92124 2.93487 2.95816 + Alpha virt. eigenvalues -- 2.97880 3.00174 3.02295 3.06849 3.09141 + Alpha virt. eigenvalues -- 3.11506 3.12750 3.17535 3.18969 3.19870 + Alpha virt. eigenvalues -- 3.23401 3.25065 3.25413 3.27829 3.35655 + Alpha virt. eigenvalues -- 3.47339 3.58657 3.63198 3.78261 3.89467 + Beta occ. eigenvalues -- -19.17429 -14.44114 -14.40552 -10.32991 -10.26766 + Beta occ. eigenvalues -- -10.25921 -10.24507 -10.24401 -10.23284 -10.22002 + Beta occ. eigenvalues -- -10.20375 -1.05836 -1.01035 -0.91907 -0.83906 + Beta occ. eigenvalues -- -0.79638 -0.73468 -0.71465 -0.66076 -0.62074 + Beta occ. eigenvalues -- -0.59867 -0.55806 -0.52887 -0.51072 -0.48445 + Beta occ. eigenvalues -- -0.47431 -0.46426 -0.43473 -0.43324 -0.42733 + Beta occ. eigenvalues -- -0.42480 -0.40891 -0.39428 -0.37231 -0.37011 + Beta occ. eigenvalues -- -0.35946 -0.28497 -0.27661 -0.27029 -0.25434 + Beta virt. eigenvalues -- -0.02326 -0.01867 0.03002 0.04931 0.05282 + Beta virt. eigenvalues -- 0.05711 0.07735 0.08303 0.08469 0.09537 + Beta virt. eigenvalues -- 0.10638 0.11382 0.12021 0.12262 0.13290 + Beta virt. eigenvalues -- 0.13609 0.14062 0.14844 0.16006 0.16746 + Beta virt. eigenvalues -- 0.17199 0.17468 0.18249 0.18907 0.19211 + Beta virt. eigenvalues -- 0.19729 0.21137 0.21738 0.22181 0.22786 + Beta virt. eigenvalues -- 0.23898 0.23980 0.24791 0.25969 0.26331 + Beta virt. eigenvalues -- 0.27431 0.27705 0.28534 0.29491 0.29643 + Beta virt. eigenvalues -- 0.30304 0.30794 0.32180 0.32520 0.33091 + Beta virt. eigenvalues -- 0.33381 0.34064 0.34095 0.34968 0.35518 + Beta virt. eigenvalues -- 0.35938 0.36527 0.37178 0.37792 0.37969 + Beta virt. eigenvalues -- 0.38210 0.38936 0.39255 0.39592 0.39789 + Beta virt. eigenvalues -- 0.40679 0.41142 0.41286 0.41784 0.42382 + Beta virt. eigenvalues -- 0.43169 0.43399 0.43761 0.44710 0.45135 + Beta virt. eigenvalues -- 0.45626 0.46566 0.47262 0.47508 0.48170 + Beta virt. eigenvalues -- 0.48476 0.49552 0.49973 0.50357 0.50523 + Beta virt. eigenvalues -- 0.50709 0.51940 0.52745 0.53522 0.53762 + Beta virt. eigenvalues -- 0.54347 0.54819 0.55369 0.56111 0.56721 + Beta virt. eigenvalues -- 0.57293 0.58044 0.59227 0.59697 0.59998 + Beta virt. eigenvalues -- 0.60782 0.61336 0.62004 0.63396 0.64411 + Beta virt. eigenvalues -- 0.64884 0.65977 0.66231 0.67212 0.68629 + Beta virt. eigenvalues -- 0.69059 0.69752 0.71223 0.71834 0.72816 + Beta virt. eigenvalues -- 0.73859 0.74292 0.74890 0.75913 0.76023 + Beta virt. eigenvalues -- 0.77697 0.78619 0.79158 0.79975 0.81073 + Beta virt. eigenvalues -- 0.82432 0.83629 0.85185 0.86600 0.87585 + Beta virt. eigenvalues -- 0.88694 0.90331 0.92837 0.93009 0.94652 + Beta virt. eigenvalues -- 0.96308 0.97417 0.98477 0.98964 1.00315 + Beta virt. eigenvalues -- 1.00766 1.01666 1.03243 1.04557 1.05655 + Beta virt. eigenvalues -- 1.06630 1.06727 1.07945 1.09600 1.11107 + Beta virt. eigenvalues -- 1.11888 1.13932 1.15514 1.16956 1.17999 + Beta virt. eigenvalues -- 1.18864 1.20739 1.23885 1.24741 1.25264 + Beta virt. eigenvalues -- 1.26277 1.27153 1.30016 1.32368 1.33229 + Beta virt. eigenvalues -- 1.33828 1.35684 1.36245 1.37889 1.39634 + Beta virt. eigenvalues -- 1.40823 1.41882 1.44248 1.44949 1.48224 + Beta virt. eigenvalues -- 1.55152 1.56482 1.58555 1.60305 1.61019 + Beta virt. eigenvalues -- 1.62091 1.63007 1.63823 1.64144 1.66361 + Beta virt. eigenvalues -- 1.66568 1.69447 1.70950 1.71846 1.73753 + Beta virt. eigenvalues -- 1.74538 1.75363 1.76436 1.77794 1.79556 + Beta virt. eigenvalues -- 1.80717 1.81118 1.82168 1.85271 1.87178 + Beta virt. eigenvalues -- 1.89038 1.91461 1.93597 1.94492 1.95898 + Beta virt. eigenvalues -- 1.97522 1.99430 2.00336 2.00972 2.01805 + Beta virt. eigenvalues -- 2.04081 2.05271 2.05591 2.07566 2.09295 + Beta virt. eigenvalues -- 2.11961 2.13009 2.13308 2.15492 2.17139 + Beta virt. eigenvalues -- 2.17967 2.20084 2.20810 2.23199 2.24061 + Beta virt. eigenvalues -- 2.24380 2.26982 2.27372 2.29460 2.37822 + Beta virt. eigenvalues -- 2.40154 2.40530 2.41840 2.42740 2.45001 + Beta virt. eigenvalues -- 2.49001 2.49301 2.52762 2.53195 2.54301 + Beta virt. eigenvalues -- 2.55956 2.58627 2.64884 2.65039 2.66439 + Beta virt. eigenvalues -- 2.69287 2.70449 2.72820 2.75322 2.77406 + Beta virt. eigenvalues -- 2.80442 2.81318 2.89355 2.92347 2.93617 + Beta virt. eigenvalues -- 2.96341 2.98286 3.00720 3.02546 3.06996 + Beta virt. eigenvalues -- 3.09317 3.11535 3.12896 3.17645 3.19136 + Beta virt. eigenvalues -- 3.20039 3.23661 3.25321 3.26383 3.28068 + Beta virt. eigenvalues -- 3.35678 3.47591 3.58743 3.63287 3.78457 + Beta virt. eigenvalues -- 3.89542 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 6.191976 -0.616462 -0.640585 0.152391 -0.002198 0.104371 + 2 C -0.616462 10.375156 -1.434480 -0.499269 -0.063493 -0.360429 + 3 C -0.640585 -1.434480 8.229157 -0.427858 -0.190284 -0.311127 + 4 N 0.152391 -0.499269 -0.427858 9.626216 0.677727 0.049248 + 5 C -0.002198 -0.063493 -0.190284 0.677727 4.478460 -0.281131 + 6 C 0.104371 -0.360429 -0.311127 0.049248 -0.281131 6.598756 + 7 C 0.040793 0.124157 -0.284633 -0.491904 -0.083176 -0.104159 + 8 C -0.007756 0.012290 0.051875 0.063825 0.000304 -0.191619 + 9 N 0.000403 -0.001045 0.000843 0.002769 -0.000088 -0.001693 + 10 O 0.000525 -0.011540 0.003919 0.022926 -0.002024 -0.102789 + 11 C -0.286074 0.273573 -0.351027 0.206123 -0.039212 -0.247827 + 12 H 0.049960 0.116110 0.073633 -0.004740 0.000016 -0.003102 + 13 H 0.010401 0.154574 0.077368 -0.005714 -0.000017 -0.004535 + 14 H 0.477037 0.139036 -0.166276 0.017886 0.000876 0.005008 + 15 H -0.180547 -0.615245 0.748654 -0.748476 -0.064817 0.072684 + 16 H 0.000263 0.012343 0.019523 0.003445 0.228265 0.071721 + 17 H -0.001096 0.012065 0.047422 0.049710 0.231916 -0.000875 + 18 H -0.001102 0.008687 0.050595 0.033232 0.239603 0.004130 + 19 H -0.004891 0.221499 0.161652 -0.769733 0.012754 -0.138682 + 20 H 0.000330 -0.005060 0.000046 -0.000316 -0.000001 -0.004728 + 21 H -0.000046 0.000796 -0.000127 -0.000109 0.000006 0.000853 + 22 H -0.076890 -0.198102 0.087697 -0.061628 0.004409 0.025825 + 7 8 9 10 11 12 + 1 C 0.040793 -0.007756 0.000403 0.000525 -0.286074 0.049960 + 2 C 0.124157 0.012290 -0.001045 -0.011540 0.273573 0.116110 + 3 C -0.284633 0.051875 0.000843 0.003919 -0.351027 0.073633 + 4 N -0.491904 0.063825 0.002769 0.022926 0.206123 -0.004740 + 5 C -0.083176 0.000304 -0.000088 -0.002024 -0.039212 0.000016 + 6 C -0.104159 -0.191619 -0.001693 -0.102789 -0.247827 -0.003102 + 7 C 10.140374 -0.904113 0.151126 0.010157 -0.646031 -0.005467 + 8 C -0.904113 6.597810 -0.154147 0.097255 -0.226361 0.000398 + 9 N 0.151126 -0.154147 6.254099 0.060477 0.019510 -0.000113 + 10 O 0.010157 0.097255 0.060477 8.590287 0.001297 0.000003 + 11 C -0.646031 -0.226361 0.019510 0.001297 8.014949 0.019220 + 12 H -0.005467 0.000398 -0.000113 0.000003 0.019220 0.586137 + 13 H -0.003832 -0.000330 0.000001 0.000056 0.024200 0.077000 + 14 H -0.004449 -0.000200 0.000023 -0.000004 0.003403 -0.042340 + 15 H 0.153209 -0.000997 -0.000072 -0.000631 -0.071043 0.012499 + 16 H 0.027745 -0.001285 0.000027 0.000837 0.004059 0.000002 + 17 H -0.000492 0.000574 -0.000007 0.000006 -0.003513 -0.000035 + 18 H -0.000135 0.000566 -0.000015 0.000011 -0.003017 0.000010 + 19 H -0.567657 -0.052032 0.000400 0.084682 0.080260 0.000184 + 20 H -0.051130 0.037262 0.337376 -0.014347 0.007708 0.000017 + 21 H 0.011085 -0.015306 0.351669 -0.037844 0.014476 0.000001 + 22 H -0.309557 -0.090930 -0.041947 -0.009860 -0.764442 0.027407 + 13 14 15 16 17 18 + 1 C 0.010401 0.477037 -0.180547 0.000263 -0.001096 -0.001102 + 2 C 0.154574 0.139036 -0.615245 0.012343 0.012065 0.008687 + 3 C 0.077368 -0.166276 0.748654 0.019523 0.047422 0.050595 + 4 N -0.005714 0.017886 -0.748476 0.003445 0.049710 0.033232 + 5 C -0.000017 0.000876 -0.064817 0.228265 0.231916 0.239603 + 6 C -0.004535 0.005008 0.072684 0.071721 -0.000875 0.004130 + 7 C -0.003832 -0.004449 0.153209 0.027745 -0.000492 -0.000135 + 8 C -0.000330 -0.000200 -0.000997 -0.001285 0.000574 0.000566 + 9 N 0.000001 0.000023 -0.000072 0.000027 -0.000007 -0.000015 + 10 O 0.000056 -0.000004 -0.000631 0.000837 0.000006 0.000011 + 11 C 0.024200 0.003403 -0.071043 0.004059 -0.003513 -0.003017 + 12 H 0.077000 -0.042340 0.012499 0.000002 -0.000035 0.000010 + 13 H 0.586227 -0.046233 0.016079 0.000002 0.000002 -0.000026 + 14 H -0.046233 0.584836 -0.091534 -0.000040 0.000072 0.000039 + 15 H 0.016079 -0.091534 1.635945 0.016958 -0.012956 -0.011109 + 16 H 0.000002 -0.000040 0.016958 0.784526 -0.034625 -0.025991 + 17 H 0.000002 0.000072 -0.012956 -0.034625 0.646850 -0.032690 + 18 H -0.000026 0.000039 -0.011109 -0.025991 -0.032690 0.644314 + 19 H 0.000209 -0.000336 0.043233 0.007386 0.007459 0.010735 + 20 H 0.000023 -0.000008 0.000017 -0.000006 0.000001 0.000001 + 21 H -0.000005 0.000000 -0.000001 0.000002 0.000000 0.000000 + 22 H 0.018880 -0.010246 0.003217 -0.000339 0.000136 0.000160 + 19 20 21 22 + 1 C -0.004891 0.000330 -0.000046 -0.076890 + 2 C 0.221499 -0.005060 0.000796 -0.198102 + 3 C 0.161652 0.000046 -0.000127 0.087697 + 4 N -0.769733 -0.000316 -0.000109 -0.061628 + 5 C 0.012754 -0.000001 0.000006 0.004409 + 6 C -0.138682 -0.004728 0.000853 0.025825 + 7 C -0.567657 -0.051130 0.011085 -0.309557 + 8 C -0.052032 0.037262 -0.015306 -0.090930 + 9 N 0.000400 0.337376 0.351669 -0.041947 + 10 O 0.084682 -0.014347 -0.037844 -0.009860 + 11 C 0.080260 0.007708 0.014476 -0.764442 + 12 H 0.000184 0.000017 0.000001 0.027407 + 13 H 0.000209 0.000023 -0.000005 0.018880 + 14 H -0.000336 -0.000008 0.000000 -0.010246 + 15 H 0.043233 0.000017 -0.000001 0.003217 + 16 H 0.007386 -0.000006 0.000002 -0.000339 + 17 H 0.007459 0.000001 0.000000 0.000136 + 18 H 0.010735 0.000001 0.000000 0.000160 + 19 H 2.053638 0.001841 0.000053 0.029299 + 20 H 0.001841 1.102988 -0.312771 0.016591 + 21 H 0.000053 -0.312771 0.926492 0.005098 + 22 H 0.029299 0.016591 0.005098 1.629904 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.053842 0.018845 -0.010538 -0.004550 -0.000466 -0.003369 + 2 C 0.018845 -0.328890 0.003215 0.047365 -0.000779 0.063771 + 3 C -0.010538 0.003215 0.581018 -0.066024 0.015901 -0.014656 + 4 N -0.004550 0.047365 -0.066024 0.114095 -0.041231 -0.054327 + 5 C -0.000466 -0.000779 0.015901 -0.041231 -0.037291 0.016107 + 6 C -0.003369 0.063771 -0.014656 -0.054327 0.016107 0.083574 + 7 C -0.008529 -0.031491 0.043532 0.029723 0.002393 -0.006397 + 8 C 0.000400 -0.016249 0.003264 0.000303 -0.000629 0.016245 + 9 N -0.000027 0.001094 -0.001020 -0.000288 0.000035 -0.000288 + 10 O 0.000010 0.003037 -0.001590 -0.002220 0.000139 -0.007119 + 11 C 0.000985 -0.047169 -0.079038 0.038827 -0.001826 0.035682 + 12 H -0.002197 -0.003452 0.006109 -0.000008 -0.000012 0.000578 + 13 H -0.009510 0.002770 0.004308 -0.000091 0.000010 -0.000751 + 14 H 0.014095 -0.007017 -0.007998 0.000584 -0.000015 0.000297 + 15 H 0.002978 0.030566 0.017120 0.037819 0.002657 -0.004839 + 16 H 0.000003 -0.000868 -0.002376 0.008344 0.002967 -0.003296 + 17 H 0.000015 -0.001235 0.001889 0.002492 0.003661 -0.000064 + 18 H 0.000052 -0.000562 0.002001 0.000868 0.002941 -0.001617 + 19 H 0.000205 -0.013477 -0.005443 0.061055 0.006014 0.026381 + 20 H -0.000009 -0.000189 0.000092 0.000106 -0.000001 -0.000038 + 21 H -0.000000 -0.000084 0.000068 0.000034 -0.000002 -0.000314 + 22 H -0.028035 -0.008497 -0.003084 -0.010131 0.000180 -0.013353 + 7 8 9 10 11 12 + 1 C -0.008529 0.000400 -0.000027 0.000010 0.000985 -0.002197 + 2 C -0.031491 -0.016249 0.001094 0.003037 -0.047169 -0.003452 + 3 C 0.043532 0.003264 -0.001020 -0.001590 -0.079038 0.006109 + 4 N 0.029723 0.000303 -0.000288 -0.002220 0.038827 -0.000008 + 5 C 0.002393 -0.000629 0.000035 0.000139 -0.001826 -0.000012 + 6 C -0.006397 0.016245 -0.000288 -0.007119 0.035682 0.000578 + 7 C 0.070301 -0.106511 0.054758 0.032195 -0.043748 -0.000448 + 8 C -0.106511 0.476574 -0.193774 -0.160909 -0.021282 0.000352 + 9 N 0.054758 -0.193774 0.111027 0.056634 0.011120 -0.000023 + 10 O 0.032195 -0.160909 0.056634 0.109630 -0.004202 -0.000033 + 11 C -0.043748 -0.021282 0.011120 -0.004202 0.854079 -0.007550 + 12 H -0.000448 0.000352 -0.000023 -0.000033 -0.007550 0.009215 + 13 H 0.000128 -0.000364 0.000043 0.000029 -0.005445 -0.008063 + 14 H -0.000571 0.000031 -0.000004 -0.000001 0.002365 -0.001535 + 15 H -0.011223 -0.000549 0.000028 0.000104 -0.006044 -0.001711 + 16 H -0.000387 0.000226 -0.000009 -0.000114 -0.000005 0.000000 + 17 H -0.001290 0.000231 -0.000007 -0.000127 0.000105 0.000002 + 18 H -0.000037 -0.000193 0.000007 0.000114 -0.000322 0.000003 + 19 H -0.001815 -0.026685 0.003304 0.016019 -0.012343 -0.000018 + 20 H -0.011100 0.030587 -0.021758 -0.007234 0.000139 0.000003 + 21 H -0.010696 0.038377 -0.029745 -0.011944 -0.000889 -0.000000 + 22 H -0.044302 -0.028714 0.005193 0.000988 -0.049406 0.002194 + 13 14 15 16 17 18 + 1 C -0.009510 0.014095 0.002978 0.000003 0.000015 0.000052 + 2 C 0.002770 -0.007017 0.030566 -0.000868 -0.001235 -0.000562 + 3 C 0.004308 -0.007998 0.017120 -0.002376 0.001889 0.002001 + 4 N -0.000091 0.000584 0.037819 0.008344 0.002492 0.000868 + 5 C 0.000010 -0.000015 0.002657 0.002967 0.003661 0.002941 + 6 C -0.000751 0.000297 -0.004839 -0.003296 -0.000064 -0.001617 + 7 C 0.000128 -0.000571 -0.011223 -0.000387 -0.001290 -0.000037 + 8 C -0.000364 0.000031 -0.000549 0.000226 0.000231 -0.000193 + 9 N 0.000043 -0.000004 0.000028 -0.000009 -0.000007 0.000007 + 10 O 0.000029 -0.000001 0.000104 -0.000114 -0.000127 0.000114 + 11 C -0.005445 0.002365 -0.006044 -0.000005 0.000105 -0.000322 + 12 H -0.008063 -0.001535 -0.001711 0.000000 0.000002 0.000003 + 13 H 0.009072 -0.003282 -0.000610 -0.000001 0.000006 0.000002 + 14 H -0.003282 0.005404 0.002515 -0.000000 -0.000006 0.000000 + 15 H -0.000610 0.002515 -0.119433 -0.001086 0.001908 0.001374 + 16 H -0.000001 -0.000000 -0.001086 -0.002113 -0.000889 -0.000547 + 17 H 0.000006 -0.000006 0.001908 -0.000889 0.010400 0.000831 + 18 H 0.000002 0.000000 0.001374 -0.000547 0.000831 0.012527 + 19 H 0.000016 -0.000007 -0.003686 -0.001296 -0.001750 0.000024 + 20 H 0.000010 -0.000001 -0.000004 0.000000 0.000000 -0.000000 + 21 H 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000000 + 22 H 0.005102 -0.002255 0.001050 0.000014 0.000017 0.000026 + 19 20 21 22 + 1 C 0.000205 -0.000009 -0.000000 -0.028035 + 2 C -0.013477 -0.000189 -0.000084 -0.008497 + 3 C -0.005443 0.000092 0.000068 -0.003084 + 4 N 0.061055 0.000106 0.000034 -0.010131 + 5 C 0.006014 -0.000001 -0.000002 0.000180 + 6 C 0.026381 -0.000038 -0.000314 -0.013353 + 7 C -0.001815 -0.011100 -0.010696 -0.044302 + 8 C -0.026685 0.030587 0.038377 -0.028714 + 9 N 0.003304 -0.021758 -0.029745 0.005193 + 10 O 0.016019 -0.007234 -0.011944 0.000988 + 11 C -0.012343 0.000139 -0.000889 -0.049406 + 12 H -0.000018 0.000003 -0.000000 0.002194 + 13 H 0.000016 0.000010 0.000000 0.005102 + 14 H -0.000007 -0.000001 0.000000 -0.002255 + 15 H -0.003686 -0.000004 -0.000001 0.001050 + 16 H -0.001296 0.000000 0.000000 0.000014 + 17 H -0.001750 0.000000 0.000000 0.000017 + 18 H 0.000024 -0.000000 -0.000000 0.000026 + 19 H -0.066849 -0.000232 -0.000268 0.002567 + 20 H -0.000232 0.004955 0.007687 -0.000012 + 21 H -0.000268 0.007687 0.008899 -0.000438 + 22 H 0.002567 -0.000012 -0.000438 0.078604 + Mulliken charges and spin densities: + 1 2 + 1 C 0.789197 0.024198 + 2 C -1.645161 -0.289295 + 3 C 0.254014 0.486748 + 4 N -0.895753 0.162746 + 5 C 0.852104 -0.029247 + 6 C 0.820099 0.132209 + 7 C -1.201909 -0.045513 + 8 C 0.782919 0.010734 + 9 N 0.020403 -0.003701 + 10 O -0.693398 0.023405 + 11 C -0.030231 0.664033 + 12 H 0.093200 -0.006594 + 13 H 0.095670 -0.006619 + 14 H 0.133448 0.002600 + 15 H 0.094932 -0.051067 + 16 H -0.114819 -0.001433 + 17 H 0.090077 0.016189 + 18 H 0.082001 0.017494 + 19 H -0.181954 -0.018285 + 20 H -0.115835 0.003002 + 21 H 0.055676 0.000685 + 22 H 0.715319 -0.092289 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 1.111515 0.013585 + 2 C -1.645161 -0.289295 + 3 C 0.348946 0.435681 + 4 N -0.895753 0.162746 + 5 C 0.909364 0.003003 + 6 C 0.638145 0.113924 + 7 C -1.201909 -0.045513 + 8 C 0.782919 0.010734 + 9 N -0.039755 -0.000015 + 10 O -0.693398 0.023405 + 11 C 0.685088 0.571744 + Electronic spatial extent (au): = 1959.6316 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -3.4423 Y= 1.5447 Z= -1.8491 Tot= 4.2018 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -59.4350 YY= -55.4896 ZZ= -69.2470 + XY= 16.3038 XZ= -5.2771 YZ= 0.2444 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 1.9556 YY= 5.9009 ZZ= -7.8565 + XY= 16.3038 XZ= -5.2771 YZ= 0.2444 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 4.0097 YYY= -9.0442 ZZZ= -0.3980 XYY= -10.8512 + XXY= 32.9268 XXZ= -16.8355 XZZ= 2.0154 YZZ= -0.9845 + YYZ= -6.3065 XYZ= -1.7425 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1373.8603 YYYY= -860.8252 ZZZZ= -102.0841 XXXY= 165.6489 + XXXZ= -53.6525 YYYX= 60.1086 YYYZ= -4.9504 ZZZX= -0.6686 + ZZZY= -1.5376 XXYY= -392.7664 XXZZ= -286.3372 YYZZ= -172.2030 + XXYZ= -2.7599 YYXZ= -15.4944 ZZXY= 10.2218 + N-N= 5.995840303393D+02 E-N=-2.350942763469D+03 KE= 4.904740630813D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00366 4.11521 1.46841 1.37269 + 2 C(13) -0.04855 -54.57445 -19.47352 -18.20408 + 3 C(13) 0.04722 53.07912 18.93995 17.70529 + 4 N(14) 0.07748 25.03443 8.93291 8.35059 + 5 C(13) -0.01366 -15.36173 -5.48145 -5.12412 + 6 C(13) 0.00026 0.28804 0.10278 0.09608 + 7 C(13) -0.01627 -18.28551 -6.52472 -6.09939 + 8 C(13) -0.00055 -0.61882 -0.22081 -0.20642 + 9 N(14) -0.00158 -0.51192 -0.18267 -0.17076 + 10 O(17) 0.01288 -7.80504 -2.78503 -2.60348 + 11 C(13) 0.08029 90.25918 32.20672 30.10722 + 12 H(1) -0.00191 -8.53487 -3.04545 -2.84693 + 13 H(1) -0.00194 -8.68766 -3.09997 -2.89789 + 14 H(1) -0.00039 -1.72208 -0.61448 -0.57442 + 15 H(1) -0.00596 -26.62532 -9.50058 -8.88125 + 16 H(1) 0.00009 0.38034 0.13571 0.12687 + 17 H(1) 0.00442 19.74819 7.04665 6.58729 + 18 H(1) 0.00475 21.24979 7.58246 7.08817 + 19 H(1) -0.00168 -7.51592 -2.68187 -2.50704 + 20 H(1) 0.00005 0.23852 0.08511 0.07956 + 21 H(1) -0.00009 -0.39757 -0.14186 -0.13262 + 22 H(1) -0.00810 -36.18535 -12.91183 -12.07013 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.001440 0.003562 -0.005001 + 2 Atom 0.065908 0.056400 -0.122308 + 3 Atom -0.176739 -0.179377 0.356116 + 4 Atom -0.316048 -0.309911 0.625959 + 5 Atom -0.001773 0.009681 -0.007908 + 6 Atom -0.035445 -0.049416 0.084861 + 7 Atom -0.021331 -0.012261 0.033592 + 8 Atom -0.004295 -0.007490 0.011785 + 9 Atom 0.004763 0.003127 -0.007891 + 10 Atom -0.043283 -0.046439 0.089722 + 11 Atom -0.261700 -0.248904 0.510604 + 12 Atom 0.000763 0.002388 -0.003151 + 13 Atom 0.000716 0.002069 -0.002785 + 14 Atom -0.000076 0.002809 -0.002732 + 15 Atom 0.024103 -0.025654 0.001550 + 16 Atom -0.004416 0.008440 -0.004024 + 17 Atom -0.000261 0.004416 -0.004155 + 18 Atom -0.000398 0.003977 -0.003579 + 19 Atom -0.002974 0.006598 -0.003624 + 20 Atom 0.004979 -0.002501 -0.002478 + 21 Atom 0.002450 -0.000767 -0.001683 + 22 Atom -0.021602 0.017208 0.004394 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.003059 -0.000379 0.000822 + 2 Atom 0.008107 -0.000402 0.009299 + 3 Atom -0.003384 -0.001015 -0.022620 + 4 Atom 0.000674 0.002024 -0.038451 + 5 Atom 0.006587 0.000186 0.000651 + 6 Atom 0.001246 0.004839 0.003598 + 7 Atom -0.005704 0.009560 -0.005710 + 8 Atom -0.002367 -0.001662 0.009310 + 9 Atom 0.000413 -0.002154 0.002542 + 10 Atom -0.015429 -0.044308 0.043380 + 11 Atom 0.004576 0.009560 -0.062646 + 12 Atom -0.003018 0.000923 -0.000997 + 13 Atom -0.002843 -0.001348 0.001635 + 14 Atom -0.003913 -0.000263 0.000321 + 15 Atom 0.003882 0.000164 -0.001249 + 16 Atom 0.001303 0.000026 0.000387 + 17 Atom 0.005493 -0.001707 -0.002859 + 18 Atom 0.005225 0.002132 0.003591 + 19 Atom -0.007459 -0.000301 0.000665 + 20 Atom 0.002665 -0.001356 -0.000975 + 21 Atom 0.000678 -0.000473 0.000046 + 22 Atom 0.029470 0.001999 0.000387 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0051 -0.682 -0.243 -0.227 0.0161 -0.0890 0.9959 + 1 C(13) Bbb -0.0007 -0.098 -0.035 -0.033 0.8172 0.5751 0.0382 + Bcc 0.0058 0.780 0.278 0.260 -0.5761 0.8132 0.0820 + + Baa -0.1228 -16.478 -5.880 -5.496 0.0044 -0.0520 0.9986 + 2 C(13) Bbb 0.0521 6.997 2.497 2.334 -0.5059 0.8613 0.0471 + Bcc 0.0706 9.480 3.383 3.162 0.8626 0.5055 0.0226 + + Baa -0.1824 -24.477 -8.734 -8.164 0.5175 0.8549 0.0369 + 3 C(13) Bbb -0.1747 -23.439 -8.364 -7.818 0.8557 -0.5171 -0.0204 + Bcc 0.3571 47.916 17.097 15.983 -0.0016 -0.0421 0.9991 + + Baa -0.3162 -12.194 -4.351 -4.068 0.9872 -0.1591 -0.0086 + 4 N(14) Bbb -0.3114 -12.009 -4.285 -4.006 0.1593 0.9864 0.0401 + Bcc 0.6275 24.203 8.636 8.073 0.0021 -0.0410 0.9992 + + Baa -0.0079 -1.065 -0.380 -0.355 0.0155 -0.0428 0.9990 + 5 C(13) Bbb -0.0048 -0.640 -0.228 -0.214 0.9100 -0.4133 -0.0318 + Bcc 0.0127 1.705 0.608 0.569 0.4142 0.9096 0.0325 + + Baa -0.0496 -6.656 -2.375 -2.220 -0.0796 0.9965 -0.0238 + 6 C(13) Bbb -0.0356 -4.771 -1.702 -1.591 0.9960 0.0785 -0.0424 + Bcc 0.0852 11.427 4.077 3.812 0.0404 0.0271 0.9988 + + Baa -0.0248 -3.327 -1.187 -1.110 0.9229 0.3675 -0.1152 + 7 C(13) Bbb -0.0113 -1.518 -0.542 -0.506 -0.3427 0.9201 0.1899 + Bcc 0.0361 4.846 1.729 1.616 0.1758 -0.1358 0.9750 + + Baa -0.0116 -1.557 -0.555 -0.519 0.2164 0.9123 -0.3478 + 8 C(13) Bbb -0.0042 -0.569 -0.203 -0.190 0.9689 -0.1568 0.1916 + Bcc 0.0158 2.126 0.759 0.709 -0.1202 0.3784 0.9178 + + Baa -0.0088 -0.340 -0.121 -0.113 0.1595 -0.2110 0.9644 + 9 N(14) Bbb 0.0037 0.142 0.051 0.047 0.0398 0.9775 0.2073 + Bcc 0.0051 0.197 0.070 0.066 0.9864 -0.0053 -0.1643 + + Baa -0.0606 4.385 1.565 1.463 0.5254 0.8461 -0.0893 + 10 O(17) Bbb -0.0555 4.019 1.434 1.341 0.8027 -0.4582 0.3817 + Bcc 0.1161 -8.404 -2.999 -2.803 -0.2820 0.2722 0.9200 + + Baa -0.2645 -35.497 -12.666 -11.841 0.8911 -0.4513 -0.0475 + 11 C(13) Bbb -0.2513 -33.724 -12.034 -11.249 0.4536 0.8886 0.0674 + Bcc 0.5158 69.221 24.700 23.090 0.0118 -0.0816 0.9966 + + Baa -0.0034 -1.807 -0.645 -0.603 -0.1538 0.0895 0.9840 + 12 H(1) Bbb -0.0015 -0.823 -0.294 -0.274 0.7831 0.6183 0.0662 + Bcc 0.0049 2.629 0.938 0.877 -0.6025 0.7808 -0.1652 + + Baa -0.0034 -1.798 -0.642 -0.600 0.1827 -0.1943 0.9638 + 13 H(1) Bbb -0.0015 -0.816 -0.291 -0.272 0.7796 0.6259 -0.0216 + Bcc 0.0049 2.614 0.933 0.872 -0.5990 0.7553 0.2658 + + Baa -0.0028 -1.504 -0.537 -0.502 0.7512 0.4976 0.4337 + 14 H(1) Bbb -0.0027 -1.461 -0.521 -0.487 -0.3305 -0.2852 0.8997 + Bcc 0.0056 2.965 1.058 0.989 -0.5713 0.8192 0.0498 + + Baa -0.0260 -13.879 -4.952 -4.629 -0.0773 0.9960 0.0456 + 15 H(1) Bbb 0.0016 0.858 0.306 0.286 0.0006 -0.0457 0.9990 + Bcc 0.0244 13.021 4.646 4.343 0.9970 0.0772 0.0029 + + Baa -0.0045 -2.426 -0.866 -0.809 0.9946 -0.1005 0.0243 + 16 H(1) Bbb -0.0040 -2.153 -0.768 -0.718 -0.0273 -0.0281 0.9992 + Bcc 0.0086 4.579 1.634 1.527 0.0998 0.9945 0.0307 + + Baa -0.0050 -2.679 -0.956 -0.894 0.0263 0.2758 0.9609 + 17 H(1) Bbb -0.0039 -2.067 -0.737 -0.689 0.8464 -0.5176 0.1254 + Bcc 0.0089 4.746 1.694 1.583 0.5320 0.8099 -0.2470 + + Baa -0.0050 -2.675 -0.955 -0.892 -0.0267 -0.3573 0.9336 + 18 H(1) Bbb -0.0038 -2.048 -0.731 -0.683 0.8533 -0.4947 -0.1649 + Bcc 0.0089 4.724 1.685 1.576 0.5207 0.7922 0.3181 + + Baa -0.0071 -3.762 -1.342 -1.255 0.8771 0.4801 -0.0162 + 19 H(1) Bbb -0.0037 -1.953 -0.697 -0.651 0.0385 -0.0368 0.9986 + Bcc 0.0107 5.715 2.039 1.906 -0.4788 0.8765 0.0507 + + Baa -0.0036 -1.946 -0.695 -0.649 -0.1848 0.8496 0.4941 + 20 H(1) Bbb -0.0025 -1.322 -0.472 -0.441 0.3074 -0.4275 0.8501 + Bcc 0.0061 3.269 1.166 1.090 0.9335 0.3090 -0.1822 + + Baa -0.0018 -0.935 -0.334 -0.312 0.1326 -0.1366 0.9817 + 21 H(1) Bbb -0.0009 -0.470 -0.168 -0.157 -0.1753 0.9716 0.1589 + Bcc 0.0026 1.406 0.502 0.469 0.9755 0.1932 -0.1049 + + Baa -0.0375 -20.030 -7.147 -6.681 0.8800 -0.4734 -0.0376 + 22 H(1) Bbb 0.0044 2.345 0.837 0.782 0.0118 -0.0573 0.9983 + Bcc 0.0331 17.685 6.311 5.899 0.4748 0.8790 0.0448 + + + --------------------------------------------------------------------------------- + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8782 LenP2D= 20148. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002742285 0.003890982 -0.000076676 + 2 6 -0.002516791 0.018256908 0.000284396 + 3 6 -0.038215586 -0.046160193 0.002631000 + 4 7 0.011201399 0.047476207 -0.002218580 + 5 6 -0.000245654 -0.003671613 0.000670976 + 6 6 0.036197643 -0.029824225 -0.000297740 + 7 6 0.030904054 0.040685689 -0.005276325 + 8 6 -0.050637772 -0.007555913 0.011312408 + 9 7 0.010190850 -0.001976471 -0.002408762 + 10 8 0.032028275 0.020769794 -0.012299273 + 11 6 -0.015251609 -0.034272927 0.004498721 + 12 1 0.000127202 -0.004912076 0.006292409 + 13 1 -0.000192214 -0.005321845 -0.005977384 + 14 1 -0.007713679 0.002653983 -0.000002730 + 15 1 -0.005541819 0.003087470 -0.000134037 + 16 1 0.004582078 0.001508769 -0.000196923 + 17 1 -0.003873455 0.000817766 -0.005139221 + 18 1 -0.003485904 0.001663231 0.005351350 + 19 1 0.000272777 0.005999888 -0.000079449 + 20 1 -0.005115833 -0.002303826 0.002162125 + 21 1 0.002225847 -0.002556417 0.000901466 + 22 1 0.002317904 -0.008255179 0.000002249 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050637772 RMS 0.016328704 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.052571767 RMS 0.009425422 + Search for a local minimum. + Step number 1 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00521 0.00938 0.01084 0.01554 0.01660 + Eigenvalues --- 0.01736 0.01954 0.02171 0.02201 0.02284 + Eigenvalues --- 0.02374 0.02425 0.02469 0.02527 0.02528 + Eigenvalues --- 0.07265 0.07525 0.07539 0.07599 0.15995 + Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.23412 0.23488 0.23511 0.24930 0.24999 + Eigenvalues --- 0.25000 0.25000 0.25000 0.30512 0.33782 + Eigenvalues --- 0.34710 0.34731 0.34926 0.34933 0.35112 + Eigenvalues --- 0.35346 0.35797 0.35945 0.36041 0.38777 + Eigenvalues --- 0.43145 0.44135 0.46185 0.46976 0.47168 + Eigenvalues --- 0.47853 0.55209 0.56932 0.58359 1.01310 + RFO step: Lambda=-1.79627478D-02 EMin= 5.21258961D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.04881434 RMS(Int)= 0.00157986 + Iteration 2 RMS(Cart)= 0.00207496 RMS(Int)= 0.00012315 + Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00012313 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012313 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.80999 0.00618 0.00000 0.01738 0.01738 2.82737 + R2 2.05784 0.00793 0.00000 0.02160 0.02160 2.07944 + R3 2.05796 0.00795 0.00000 0.02164 0.02164 2.07960 + R4 2.05116 0.00813 0.00000 0.02188 0.02188 2.07304 + R5 2.61748 -0.00537 0.00000 -0.01019 -0.01019 2.60729 + R6 2.64646 0.01477 0.00000 0.02940 0.02946 2.67592 + R7 2.53386 0.05257 0.00000 0.09125 0.09119 2.62505 + R8 2.04168 0.00622 0.00000 0.01648 0.01648 2.05817 + R9 2.73250 0.00113 0.00000 0.00278 0.00278 2.73528 + R10 2.51032 0.03183 0.00000 0.05299 0.05293 2.56326 + R11 2.05494 0.00458 0.00000 0.01241 0.01241 2.06735 + R12 2.06115 0.00648 0.00000 0.01775 0.01775 2.07890 + R13 2.06149 0.00660 0.00000 0.01808 0.01808 2.07957 + R14 2.62755 -0.01365 0.00000 -0.02825 -0.02826 2.59928 + R15 2.04400 0.00450 0.00000 0.01196 0.01196 2.05596 + R16 2.86954 -0.01208 0.00000 -0.03739 -0.03739 2.83216 + R17 2.61948 0.04338 0.00000 0.08495 0.08500 2.70449 + R18 2.53454 0.00870 0.00000 0.01481 0.01481 2.54936 + R19 2.28119 0.03812 0.00000 0.03697 0.03697 2.31816 + R20 1.89746 0.00547 0.00000 0.01121 0.01121 1.90868 + R21 1.90623 0.00256 0.00000 0.00534 0.00534 1.91157 + R22 2.04018 0.00857 0.00000 0.02265 0.02265 2.06284 + A1 1.92457 0.00090 0.00000 0.00515 0.00514 1.92971 + A2 1.92161 0.00109 0.00000 0.00620 0.00619 1.92779 + A3 1.94893 0.00053 0.00000 0.00276 0.00275 1.95168 + A4 1.87061 -0.00089 0.00000 -0.00457 -0.00459 1.86602 + A5 1.89817 -0.00081 0.00000 -0.00472 -0.00472 1.89345 + A6 1.89800 -0.00092 0.00000 -0.00538 -0.00539 1.89261 + A7 2.11591 -0.00453 0.00000 -0.01598 -0.01604 2.09988 + A8 2.11195 -0.00148 0.00000 -0.00457 -0.00462 2.10733 + A9 2.05531 0.00601 0.00000 0.02056 0.02067 2.07598 + A10 2.12920 -0.00452 0.00000 -0.01295 -0.01296 2.11623 + A11 2.11304 0.00353 0.00000 0.01363 0.01363 2.12666 + A12 2.04092 0.00099 0.00000 -0.00062 -0.00063 2.04029 + A13 2.07523 -0.00099 0.00000 -0.00747 -0.00744 2.06779 + A14 2.10221 -0.00285 0.00000 -0.00305 -0.00313 2.09908 + A15 2.10574 0.00384 0.00000 0.01055 0.01058 2.11631 + A16 1.92687 -0.00229 0.00000 -0.01362 -0.01363 1.91324 + A17 1.92188 0.00014 0.00000 0.00113 0.00112 1.92300 + A18 1.92246 0.00057 0.00000 0.00358 0.00358 1.92603 + A19 1.90000 0.00091 0.00000 0.00432 0.00431 1.90430 + A20 1.90101 0.00072 0.00000 0.00339 0.00339 1.90440 + A21 1.89101 0.00001 0.00000 0.00152 0.00151 1.89252 + A22 2.11837 -0.00089 0.00000 -0.00050 -0.00055 2.11782 + A23 2.08718 -0.00360 0.00000 -0.02241 -0.02242 2.06477 + A24 2.07746 0.00450 0.00000 0.02311 0.02311 2.10057 + A25 2.01127 0.00260 0.00000 0.01281 0.01248 2.02376 + A26 2.07234 0.00437 0.00000 0.01274 0.01254 2.08488 + A27 2.19733 -0.00688 0.00000 -0.02273 -0.02308 2.17424 + A28 2.03090 -0.00749 0.00000 -0.02795 -0.02795 2.00295 + A29 2.07771 0.01788 0.00000 0.06674 0.06674 2.14445 + A30 2.17453 -0.01039 0.00000 -0.03877 -0.03877 2.13576 + A31 2.16601 -0.00466 0.00000 -0.02602 -0.02602 2.13999 + A32 2.04975 0.00462 0.00000 0.02610 0.02610 2.07585 + A33 2.05957 0.00005 0.00000 0.00044 0.00044 2.06001 + A34 2.08874 -0.00211 0.00000 -0.01661 -0.01645 2.07229 + A35 2.07625 0.00127 0.00000 0.00954 0.00945 2.08570 + A36 2.11790 0.00084 0.00000 0.00717 0.00709 2.12499 + D1 -2.11773 0.00011 0.00000 0.00174 0.00170 -2.11602 + D2 1.02784 0.00001 0.00000 -0.00054 -0.00050 1.02734 + D3 2.10492 -0.00001 0.00000 0.00040 0.00035 2.10527 + D4 -1.03270 -0.00012 0.00000 -0.00188 -0.00185 -1.03455 + D5 -0.00528 0.00005 0.00000 0.00114 0.00110 -0.00418 + D6 3.14028 -0.00005 0.00000 -0.00114 -0.00110 3.13918 + D7 -3.12413 -0.00040 0.00000 -0.00904 -0.00894 -3.13307 + D8 0.00826 -0.00005 0.00000 -0.00042 -0.00035 0.00791 + D9 0.01362 -0.00031 0.00000 -0.00688 -0.00683 0.00679 + D10 -3.13718 0.00003 0.00000 0.00173 0.00176 -3.13542 + D11 3.13452 -0.00010 0.00000 -0.00155 -0.00143 3.13309 + D12 0.01860 -0.00032 0.00000 -0.00593 -0.00577 0.01283 + D13 -0.00324 -0.00018 0.00000 -0.00367 -0.00352 -0.00676 + D14 -3.11915 -0.00039 0.00000 -0.00806 -0.00786 -3.12701 + D15 3.12958 0.00054 0.00000 0.01431 0.01427 -3.13934 + D16 -0.00693 0.00037 0.00000 0.00945 0.00942 0.00249 + D17 -0.00317 0.00020 0.00000 0.00595 0.00600 0.00284 + D18 -3.13968 0.00003 0.00000 0.00110 0.00116 -3.13852 + D19 -3.11439 -0.00010 0.00000 -0.00365 -0.00367 -3.11806 + D20 -1.01590 -0.00035 0.00000 -0.00627 -0.00628 -1.02218 + D21 1.06866 0.00011 0.00000 -0.00143 -0.00144 1.06721 + D22 0.02211 0.00005 0.00000 0.00117 0.00118 0.02329 + D23 2.12061 -0.00020 0.00000 -0.00145 -0.00143 2.11918 + D24 -2.07803 0.00026 0.00000 0.00339 0.00341 -2.07462 + D25 -0.01049 -0.00017 0.00000 -0.00158 -0.00148 -0.01197 + D26 3.11131 0.00033 0.00000 0.01016 0.01022 3.12152 + D27 3.13627 -0.00033 0.00000 -0.00647 -0.00641 3.12986 + D28 -0.02512 0.00017 0.00000 0.00528 0.00529 -0.01983 + D29 3.09426 0.00095 0.00000 0.03307 0.03372 3.12797 + D30 0.02034 -0.00021 0.00000 -0.00850 -0.00861 0.01173 + D31 -0.02765 0.00054 0.00000 0.02189 0.02229 -0.00536 + D32 -3.10157 -0.00062 0.00000 -0.01968 -0.02003 -3.12160 + D33 2.78979 0.00049 0.00000 0.03532 0.03543 2.82522 + D34 -0.36231 0.00047 0.00000 0.03707 0.03724 -0.32507 + D35 -0.42507 0.00229 0.00000 0.08206 0.08188 -0.34318 + D36 2.70602 0.00227 0.00000 0.08381 0.08370 2.78972 + D37 -0.01301 0.00021 0.00000 0.01066 0.01076 -0.00225 + D38 3.10228 0.00044 0.00000 0.01518 0.01523 3.11751 + D39 -3.07902 -0.00155 0.00000 -0.03749 -0.03714 -3.11615 + D40 0.03627 -0.00132 0.00000 -0.03298 -0.03267 0.00360 + D41 -0.12622 0.00033 0.00000 0.00695 0.00692 -0.11930 + D42 -3.13046 0.00012 0.00000 0.00209 0.00206 -3.12839 + D43 3.02653 0.00016 0.00000 0.00438 0.00441 3.03094 + D44 0.02229 -0.00005 0.00000 -0.00048 -0.00045 0.02184 + Item Value Threshold Converged? + Maximum Force 0.052572 0.000450 NO + RMS Force 0.009425 0.000300 NO + Maximum Displacement 0.217203 0.001800 NO + RMS Displacement 0.049038 0.001200 NO + Predicted change in Energy=-9.528449D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.237477 -1.813656 0.161648 + 2 6 0 -1.174364 -0.763058 0.093898 + 3 6 0 -1.517230 0.572471 0.044604 + 4 7 0 -0.546563 1.563468 -0.028736 + 5 6 0 -0.973607 2.945719 -0.074714 + 6 6 0 0.768395 1.231819 -0.056319 + 7 6 0 1.176647 -0.080427 0.001043 + 8 6 0 2.656565 -0.310004 -0.056225 + 9 7 0 3.057425 -1.522780 0.377886 + 10 8 0 3.445239 0.531975 -0.473235 + 11 6 0 0.195871 -1.119894 0.077120 + 12 1 0 -2.117203 -2.427426 1.067009 + 13 1 0 -2.160604 -2.494650 -0.699392 + 14 1 0 -3.243387 -1.376036 0.169183 + 15 1 0 -2.555774 0.900169 0.060584 + 16 1 0 -0.098963 3.597960 -0.154717 + 17 1 0 -1.627637 3.112158 -0.943491 + 18 1 0 -1.533466 3.203880 0.836835 + 19 1 0 1.500850 2.032616 -0.133186 + 20 1 0 2.425683 -2.183206 0.807883 + 21 1 0 4.045201 -1.740840 0.377593 + 22 1 0 0.477100 -2.174359 0.101927 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.496181 0.000000 + 3 C 2.495206 1.379718 0.000000 + 4 N 3.781587 2.412860 1.389118 0.000000 + 5 C 4.929998 3.718031 2.437636 1.447446 0.000000 + 6 C 4.284588 2.788622 2.380968 1.356417 2.443842 + 7 C 3.832247 2.449869 2.772209 2.381749 3.713071 + 8 C 5.124459 3.860545 4.267258 3.710887 4.876292 + 9 N 5.307292 4.308812 5.042679 4.762247 6.035027 + 10 O 6.180479 4.831095 4.989578 4.146810 5.050859 + 11 C 2.531725 1.416035 2.408291 2.786188 4.233195 + 12 H 1.100391 2.146163 3.225626 4.426602 5.610885 + 13 H 1.100478 2.144852 3.220977 4.418510 5.603285 + 14 H 1.097006 2.159228 2.606111 3.994085 4.887632 + 15 H 2.734295 2.162343 1.089135 2.117752 2.589562 + 16 H 5.827427 4.498529 3.347356 2.086953 1.093993 + 17 H 5.084966 4.037193 2.727368 2.098557 1.100105 + 18 H 5.111475 4.051852 2.748129 2.100986 1.100459 + 19 H 5.371761 3.876096 3.357445 2.103071 2.638203 + 20 H 4.722208 3.935343 4.870617 4.855074 6.216110 + 21 H 6.286810 5.317932 6.033484 5.671671 6.881632 + 22 H 2.739088 2.172365 3.394954 3.877668 5.324561 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.375482 0.000000 + 8 C 2.437704 1.498713 0.000000 + 9 N 3.607770 2.399941 1.349061 0.000000 + 10 O 2.798051 2.397183 1.226717 2.257615 0.000000 + 11 C 2.424076 1.431154 2.593977 2.905386 3.686456 + 12 H 4.793602 4.182599 5.341722 5.298117 6.486229 + 13 H 4.783216 4.178077 5.328363 5.415984 6.374722 + 14 H 4.790214 4.609075 5.999722 6.305975 6.985050 + 15 H 3.342717 3.859544 5.352255 6.122039 6.035949 + 16 H 2.522026 3.896405 4.782762 6.038909 4.697135 + 17 H 3.172337 4.353017 5.554532 6.721495 5.710740 + 18 H 3.159955 4.339347 5.540875 6.605166 5.800246 + 19 H 1.087967 2.141979 2.613325 3.914710 2.479557 + 20 H 3.893051 2.575415 2.075783 1.010029 3.170642 + 21 H 4.445496 3.335770 2.040539 1.011560 2.499911 + 22 H 3.422272 2.209999 2.872438 2.675591 4.057697 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.835460 0.000000 + 13 H 2.836529 1.768212 0.000000 + 14 H 3.450011 1.783200 1.782734 0.000000 + 15 H 3.413572 3.504016 3.501217 2.380276 0.000000 + 16 H 4.732739 6.470795 6.454993 5.893466 3.655181 + 17 H 4.719861 5.913441 5.637370 4.898222 2.600481 + 18 H 4.718347 5.666158 5.935196 4.934088 2.637189 + 19 H 3.418408 5.867090 5.850040 5.849625 4.216180 + 20 H 2.576181 4.556819 4.837654 5.761754 5.905977 + 21 H 3.910653 6.238743 6.343512 7.300687 7.116762 + 22 H 1.091605 2.779538 2.775280 3.805767 4.318884 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787460 0.000000 + 18 H 1.787812 1.785173 0.000000 + 19 H 2.238340 3.407262 3.394093 0.000000 + 20 H 6.381404 6.894751 6.685536 4.417474 0.000000 + 21 H 6.779398 7.581421 7.468781 4.579693 1.733112 + 22 H 5.806667 5.785333 5.788603 4.336125 2.072541 + 21 22 + 21 H 0.000000 + 22 H 3.604896 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.166349 2.460997 0.103687 + 2 6 0 -1.359355 1.202373 0.047252 + 3 6 0 -1.986705 -0.025190 -0.008809 + 4 7 0 -1.256736 -1.206274 -0.051656 + 5 6 0 -1.976504 -2.460600 -0.112467 + 6 6 0 0.099182 -1.172945 -0.036079 + 7 6 0 0.785110 0.018491 0.007911 + 8 6 0 2.279850 -0.086006 0.039104 + 9 7 0 2.932512 1.044791 -0.300449 + 10 8 0 2.868858 -1.114034 0.357008 + 11 6 0 0.055898 1.249124 0.052545 + 12 1 0 -1.924261 3.113890 -0.748360 + 13 1 0 -1.932137 3.027343 1.017716 + 14 1 0 -3.243849 2.255549 0.089339 + 15 1 0 -3.071983 -0.115948 -0.021031 + 16 1 0 -1.265702 -3.292204 -0.116354 + 17 1 0 -2.641394 -2.559217 0.758410 + 18 1 0 -2.589530 -2.506262 -1.025224 + 19 1 0 0.638603 -2.117644 -0.051570 + 20 1 0 2.456558 1.863406 -0.651868 + 21 1 0 3.944003 1.041503 -0.311781 + 22 1 0 0.561640 2.214766 0.110536 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5653198 0.8572908 0.5631887 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.7977120083 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.7778776448 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.7783102976 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8781 LenP2D= 20114. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 1.11D-05 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 0.999981 -0.000442 -0.001550 -0.005937 Ang= -0.70 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7667 S= 0.5083 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9473187. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 235. + Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1119 473. + Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 235. + Iteration 1 A^-1*A deviation from orthogonality is 4.00D-14 for 1210 1118. + Error on total polarization charges = 0.03925 + SCF Done: E(UPBE1PBE) = -495.323094061 A.U. after 18 cycles + NFock= 18 Conv=0.37D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.27 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7502 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8781 LenP2D= 20114. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000479330 -0.000336145 -0.000039748 + 2 6 0.006130163 0.005283762 0.000369487 + 3 6 -0.006718815 -0.010029210 0.000605021 + 4 7 0.004428539 0.010434126 -0.000521979 + 5 6 -0.000514025 -0.002131605 0.000366797 + 6 6 0.000373865 -0.009171125 -0.000798483 + 7 6 0.008968146 0.009776909 -0.003537528 + 8 6 -0.015258965 -0.004081565 0.003238931 + 9 7 0.004358344 -0.003093957 -0.000250120 + 10 8 0.005049673 0.005361620 -0.001283245 + 11 6 -0.005352607 -0.007461987 0.002358549 + 12 1 -0.000222600 -0.000172757 0.000154515 + 13 1 -0.000301123 -0.000222402 -0.000100816 + 14 1 -0.000190405 0.000058698 0.000009472 + 15 1 0.001300713 0.002140891 -0.000301555 + 16 1 0.000266686 0.000237183 0.000029132 + 17 1 0.000009429 0.000151986 -0.000045759 + 18 1 0.000008146 0.000098657 -0.000011653 + 19 1 -0.001543032 0.001939622 0.000079519 + 20 1 -0.000187513 0.000278204 -0.000139826 + 21 1 -0.000839001 -0.000257255 0.000413854 + 22 1 -0.000244948 0.001196350 -0.000594565 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015258965 RMS 0.004025449 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.007366926 RMS 0.001671493 + Search for a local minimum. + Step number 2 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -9.91D-03 DEPred=-9.53D-03 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D-01 7.4006D-01 + Trust test= 1.04D+00 RLast= 2.47D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00521 0.00938 0.01084 0.01490 0.01669 + Eigenvalues --- 0.01739 0.01952 0.02169 0.02200 0.02283 + Eigenvalues --- 0.02372 0.02418 0.02469 0.02525 0.02527 + Eigenvalues --- 0.07223 0.07463 0.07579 0.07624 0.15526 + Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 + Eigenvalues --- 0.22779 0.23474 0.23548 0.24675 0.24995 + Eigenvalues --- 0.25000 0.25000 0.25976 0.29679 0.33782 + Eigenvalues --- 0.34718 0.34767 0.34929 0.35013 0.35117 + Eigenvalues --- 0.35390 0.35792 0.35968 0.36370 0.38787 + Eigenvalues --- 0.43437 0.44557 0.45671 0.46260 0.47018 + Eigenvalues --- 0.47859 0.54206 0.57085 0.59662 0.99279 + RFO step: Lambda=-1.79640174D-03 EMin= 5.21337393D-03 + Quartic linear search produced a step of 0.15758. + Iteration 1 RMS(Cart)= 0.07857238 RMS(Int)= 0.00516786 + Iteration 2 RMS(Cart)= 0.00768351 RMS(Int)= 0.00010455 + Iteration 3 RMS(Cart)= 0.00005661 RMS(Int)= 0.00009814 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009814 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.82737 0.00064 0.00274 0.00020 0.00294 2.83031 + R2 2.07944 0.00020 0.00340 -0.00179 0.00161 2.08105 + R3 2.07960 0.00020 0.00341 -0.00181 0.00160 2.08121 + R4 2.07304 0.00019 0.00345 -0.00186 0.00159 2.07463 + R5 2.60729 -0.00215 -0.00161 -0.00373 -0.00538 2.60191 + R6 2.67592 -0.00298 0.00464 -0.01092 -0.00627 2.66965 + R7 2.62505 0.00576 0.01437 0.00135 0.01567 2.64073 + R8 2.05817 -0.00060 0.00260 -0.00379 -0.00119 2.05698 + R9 2.73528 -0.00151 0.00044 -0.00479 -0.00435 2.73092 + R10 2.56326 -0.00017 0.00834 -0.00638 0.00195 2.56521 + R11 2.06735 0.00035 0.00196 -0.00028 0.00168 2.06902 + R12 2.07890 0.00006 0.00280 -0.00183 0.00097 2.07986 + R13 2.07957 0.00001 0.00285 -0.00201 0.00084 2.08040 + R14 2.59928 -0.00331 -0.00445 -0.00502 -0.00943 2.58985 + R15 2.05596 0.00038 0.00189 -0.00013 0.00175 2.05771 + R16 2.83216 -0.00659 -0.00589 -0.02048 -0.02637 2.80578 + R17 2.70449 0.00479 0.01340 0.00146 0.01491 2.71940 + R18 2.54936 0.00375 0.00233 0.00586 0.00819 2.55755 + R19 2.31816 0.00737 0.00583 0.00409 0.00991 2.32807 + R20 1.90868 -0.00013 0.00177 -0.00160 0.00017 1.90884 + R21 1.91157 -0.00076 0.00084 -0.00250 -0.00166 1.90991 + R22 2.06284 -0.00123 0.00357 -0.00649 -0.00292 2.05991 + A1 1.92971 0.00028 0.00081 0.00162 0.00243 1.93213 + A2 1.92779 0.00044 0.00097 0.00277 0.00373 1.93153 + A3 1.95168 -0.00015 0.00043 -0.00189 -0.00146 1.95022 + A4 1.86602 -0.00020 -0.00072 0.00012 -0.00062 1.86540 + A5 1.89345 -0.00017 -0.00074 -0.00135 -0.00209 1.89136 + A6 1.89261 -0.00022 -0.00085 -0.00129 -0.00214 1.89047 + A7 2.09988 -0.00122 -0.00253 -0.00393 -0.00647 2.09341 + A8 2.10733 -0.00153 -0.00073 -0.00662 -0.00737 2.09996 + A9 2.07598 0.00274 0.00326 0.01055 0.01383 2.08981 + A10 2.11623 -0.00089 -0.00204 -0.00215 -0.00423 2.11200 + A11 2.12666 0.00295 0.00215 0.01816 0.02032 2.14698 + A12 2.04029 -0.00207 -0.00010 -0.01601 -0.01610 2.02419 + A13 2.06779 0.00020 -0.00117 0.00147 0.00028 2.06807 + A14 2.09908 -0.00221 -0.00049 -0.00921 -0.00970 2.08938 + A15 2.11631 0.00201 0.00167 0.00774 0.00939 2.12570 + A16 1.91324 -0.00002 -0.00215 0.00113 -0.00102 1.91223 + A17 1.92300 0.00019 0.00018 0.00138 0.00155 1.92455 + A18 1.92603 0.00010 0.00056 0.00035 0.00091 1.92694 + A19 1.90430 -0.00009 0.00068 -0.00115 -0.00047 1.90383 + A20 1.90440 -0.00010 0.00053 -0.00140 -0.00087 1.90353 + A21 1.89252 -0.00008 0.00024 -0.00037 -0.00013 1.89239 + A22 2.11782 0.00210 -0.00009 0.01062 0.01060 2.12842 + A23 2.06477 -0.00357 -0.00353 -0.02068 -0.02430 2.04047 + A24 2.10057 0.00147 0.00364 0.01015 0.01371 2.11428 + A25 2.02376 0.00204 0.00197 0.00875 0.01026 2.03401 + A26 2.08488 -0.00007 0.00198 -0.00227 -0.00051 2.08437 + A27 2.17424 -0.00195 -0.00364 -0.00555 -0.00964 2.16461 + A28 2.00295 0.00279 -0.00440 0.01597 0.01150 2.01445 + A29 2.14445 -0.00110 0.01052 -0.01249 -0.00204 2.14241 + A30 2.13576 -0.00169 -0.00611 -0.00332 -0.00949 2.12627 + A31 2.13999 -0.00078 -0.00410 -0.00286 -0.00696 2.13303 + A32 2.07585 0.00091 0.00411 0.00340 0.00751 2.08336 + A33 2.06001 -0.00014 0.00007 -0.00121 -0.00114 2.05887 + A34 2.07229 -0.00167 -0.00259 -0.00751 -0.00999 2.06231 + A35 2.08570 0.00094 0.00149 0.00436 0.00578 2.09148 + A36 2.12499 0.00073 0.00112 0.00311 0.00417 2.12916 + D1 -2.11602 0.00009 0.00027 0.00033 0.00058 -2.11544 + D2 1.02734 0.00012 -0.00008 0.00193 0.00187 1.02921 + D3 2.10527 -0.00011 0.00006 -0.00256 -0.00252 2.10275 + D4 -1.03455 -0.00008 -0.00029 -0.00095 -0.00123 -1.03578 + D5 -0.00418 -0.00004 0.00017 -0.00155 -0.00139 -0.00558 + D6 3.13918 -0.00001 -0.00017 0.00005 -0.00010 3.13908 + D7 -3.13307 -0.00008 -0.00141 -0.00393 -0.00531 -3.13838 + D8 0.00791 -0.00001 -0.00005 -0.00029 -0.00030 0.00761 + D9 0.00679 -0.00011 -0.00108 -0.00552 -0.00662 0.00017 + D10 -3.13542 -0.00005 0.00028 -0.00188 -0.00161 -3.13702 + D11 3.13309 0.00002 -0.00022 -0.00020 -0.00038 3.13271 + D12 0.01283 0.00005 -0.00091 0.00202 0.00119 0.01402 + D13 -0.00676 0.00005 -0.00055 0.00140 0.00093 -0.00583 + D14 -3.12701 0.00009 -0.00124 0.00362 0.00249 -3.12452 + D15 -3.13934 0.00025 0.00225 0.01210 0.01425 -3.12508 + D16 0.00249 0.00013 0.00148 0.00557 0.00699 0.00948 + D17 0.00284 0.00018 0.00095 0.00862 0.00957 0.01240 + D18 -3.13852 0.00006 0.00018 0.00209 0.00230 -3.13622 + D19 -3.11806 -0.00011 -0.00058 -0.00636 -0.00697 -3.12503 + D20 -1.02218 -0.00012 -0.00099 -0.00621 -0.00722 -1.02940 + D21 1.06721 -0.00004 -0.00023 -0.00556 -0.00582 1.06140 + D22 0.02329 0.00001 0.00019 0.00024 0.00045 0.02374 + D23 2.11918 0.00000 -0.00023 0.00040 0.00020 2.11937 + D24 -2.07462 0.00008 0.00054 0.00104 0.00160 -2.07301 + D25 -0.01197 -0.00009 -0.00023 -0.00129 -0.00147 -0.01344 + D26 3.12152 0.00024 0.00161 0.01128 0.01283 3.13435 + D27 3.12986 -0.00021 -0.00101 -0.00801 -0.00898 3.12088 + D28 -0.01983 0.00012 0.00083 0.00456 0.00532 -0.01451 + D29 3.12797 0.00069 0.00531 0.03593 0.04165 -3.11357 + D30 0.01173 0.00004 -0.00136 -0.00275 -0.00413 0.00760 + D31 -0.00536 0.00038 0.00351 0.02325 0.02692 0.02157 + D32 -3.12160 -0.00027 -0.00316 -0.01543 -0.01885 -3.14045 + D33 2.82522 0.00056 0.00558 0.14700 0.15256 2.97778 + D34 -0.32507 0.00086 0.00587 0.16723 0.17314 -0.15193 + D35 -0.34318 0.00128 0.01290 0.18797 0.20084 -0.14234 + D36 2.78972 0.00158 0.01319 0.20821 0.22141 3.01113 + D37 -0.00225 -0.00002 0.00170 0.00271 0.00439 0.00215 + D38 3.11751 -0.00005 0.00240 0.00045 0.00280 3.12031 + D39 -3.11615 -0.00079 -0.00585 -0.03975 -0.04534 3.12169 + D40 0.00360 -0.00082 -0.00515 -0.04201 -0.04693 -0.04333 + D41 -0.11930 0.00020 0.00109 0.01186 0.01292 -0.10638 + D42 -3.12839 0.00033 0.00032 0.01789 0.01818 -3.11021 + D43 3.03094 -0.00010 0.00069 -0.00821 -0.00749 3.02345 + D44 0.02184 0.00004 -0.00007 -0.00218 -0.00223 0.01962 + Item Value Threshold Converged? + Maximum Force 0.007367 0.000450 NO + RMS Force 0.001671 0.000300 NO + Maximum Displacement 0.512137 0.001800 NO + RMS Displacement 0.080698 0.001200 NO + Predicted change in Energy=-1.002080D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.219816 -1.812640 0.195264 + 2 6 0 -1.160357 -0.757432 0.109819 + 3 6 0 -1.517227 0.570234 0.034204 + 4 7 0 -0.547342 1.572717 -0.050132 + 5 6 0 -0.982240 2.949730 -0.106120 + 6 6 0 0.767727 1.236701 -0.069115 + 7 6 0 1.184418 -0.066636 0.007858 + 8 6 0 2.651519 -0.294849 0.013843 + 9 7 0 3.041290 -1.561478 0.288442 + 10 8 0 3.466609 0.603303 -0.202224 + 11 6 0 0.205722 -1.117358 0.102625 + 12 1 0 -2.101491 -2.409718 1.112997 + 13 1 0 -2.142206 -2.510977 -0.652806 + 14 1 0 -3.227888 -1.377841 0.193018 + 15 1 0 -2.552184 0.907391 0.039784 + 16 1 0 -0.110040 3.606668 -0.186517 + 17 1 0 -1.633972 3.108561 -0.978687 + 18 1 0 -1.546842 3.211178 0.802094 + 19 1 0 1.484068 2.053477 -0.142743 + 20 1 0 2.385741 -2.278758 0.564307 + 21 1 0 4.027515 -1.777505 0.334987 + 22 1 0 0.489695 -2.168870 0.146304 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.497738 0.000000 + 3 C 2.489510 1.376871 0.000000 + 4 N 3.783918 2.414740 1.397413 0.000000 + 5 C 4.929767 3.717716 2.442929 1.445142 0.000000 + 6 C 4.277124 2.779585 2.382408 1.357451 2.449126 + 7 C 3.830464 2.446541 2.775821 2.385337 3.715624 + 8 C 5.105537 3.841040 4.257608 3.704674 4.872975 + 9 N 5.267922 4.281616 5.038742 4.776620 6.057679 + 10 O 6.191139 4.832989 4.989550 4.132154 5.030627 + 11 C 2.524922 1.412716 2.412716 2.797667 4.242173 + 12 H 1.101243 2.149917 3.222619 4.430354 5.609158 + 13 H 1.101327 2.149545 3.218143 4.425309 5.609252 + 14 H 1.097845 2.160212 2.597418 3.993775 4.884700 + 15 H 2.744670 2.171112 1.088505 2.114270 2.580148 + 16 H 5.828020 4.498484 3.353927 2.084896 1.094881 + 17 H 5.093093 4.044139 2.735448 2.098045 1.100616 + 18 H 5.104888 4.047034 2.750476 2.099963 1.100901 + 19 H 5.364687 3.867555 3.352475 2.089577 2.624363 + 20 H 4.643771 3.885331 4.861165 4.879997 6.255386 + 21 H 6.248992 5.292000 6.028808 5.683452 6.902099 + 22 H 2.733266 2.171671 3.397498 3.887609 5.332014 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.370490 0.000000 + 8 C 2.429239 1.484757 0.000000 + 9 N 3.623086 2.400262 1.353395 0.000000 + 10 O 2.775406 2.387750 1.231963 2.260072 0.000000 + 11 C 2.426301 1.439042 2.581923 2.876147 3.699594 + 12 H 4.788128 4.184323 5.317134 5.277082 6.466207 + 13 H 4.780533 4.180634 5.323105 5.353142 6.431218 + 14 H 4.782204 4.606732 5.981003 6.272593 6.992670 + 15 H 3.337980 3.861598 5.340841 6.119159 6.031327 + 16 H 2.530020 3.899560 4.784160 6.071755 4.670425 + 17 H 3.177945 4.358722 5.561811 6.728518 5.735428 + 18 H 3.164615 4.339891 5.526282 6.640259 5.739717 + 19 H 1.088894 2.146474 2.627184 3.959642 2.457033 + 20 H 3.921434 2.578041 2.075944 1.010117 3.172084 + 21 H 4.458134 3.334261 2.048114 1.010680 2.504288 + 22 H 3.423685 2.218377 2.864086 2.626741 4.082699 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830949 0.000000 + 13 H 2.832951 1.769173 0.000000 + 14 H 3.444662 1.783228 1.782728 0.000000 + 15 H 3.421930 3.515412 3.511837 2.387957 0.000000 + 16 H 4.743388 6.469275 6.463181 5.891549 3.647106 + 17 H 4.734141 5.919891 5.651876 4.903189 2.593366 + 18 H 4.721966 5.656745 5.934159 4.925036 2.626645 + 19 H 3.427619 5.861162 5.851860 5.838596 4.199781 + 20 H 2.512864 4.522550 4.694421 5.697573 5.899981 + 21 H 3.885344 6.210452 6.291199 7.267790 7.112543 + 22 H 1.090058 2.776102 2.771735 3.801096 4.327558 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.788299 0.000000 + 18 H 1.788341 1.785862 0.000000 + 19 H 2.226095 3.396200 3.379260 0.000000 + 20 H 6.436684 6.896530 6.757303 4.481204 0.000000 + 21 H 6.810335 7.592879 7.495239 4.623178 1.731839 + 22 H 5.816124 5.798865 5.789858 4.347475 1.944683 + 21 22 + 21 H 0.000000 + 22 H 3.564399 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.138637 2.476247 0.041700 + 2 6 0 -1.342280 1.207899 0.023611 + 3 6 0 -1.987262 -0.008202 -0.005859 + 4 7 0 -1.266418 -1.205266 -0.019352 + 5 6 0 -1.998404 -2.450229 -0.071315 + 6 6 0 0.090398 -1.173966 0.007924 + 7 6 0 0.788252 0.005274 0.033137 + 8 6 0 2.269250 -0.099939 0.024339 + 9 7 0 2.933470 1.066290 -0.150017 + 10 8 0 2.862006 -1.172229 0.153058 + 11 6 0 0.069648 1.252030 0.040367 + 12 1 0 -1.886051 3.106927 -0.825006 + 13 1 0 -1.910336 3.065753 0.943521 + 14 1 0 -3.218403 2.278728 0.022831 + 15 1 0 -3.071370 -0.104238 -0.024030 + 16 1 0 -1.295499 -3.289590 -0.058626 + 17 1 0 -2.672721 -2.532488 0.794644 + 18 1 0 -2.603440 -2.501729 -0.989608 + 19 1 0 0.605683 -2.133208 0.002925 + 20 1 0 2.456021 1.932360 -0.355689 + 21 1 0 3.943211 1.059950 -0.193109 + 22 1 0 0.581706 2.213521 0.079839 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5631197 0.8646726 0.5619163 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 595.0717491248 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 595.0518960108 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 595.0523520243 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8778 LenP2D= 20116. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 9.60D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999994 -0.000691 -0.000019 0.003410 Ang= -0.40 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9377472. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 248. + Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1503 352. + Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 248. + Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 1112 1110. + Error on total polarization charges = 0.03909 + SCF Done: E(UPBE1PBE) = -495.324134610 A.U. after 19 cycles + NFock= 19 Conv=0.92D-08 -V/T= 2.0110 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.29 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7502 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8778 LenP2D= 20116. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000734707 -0.000623108 0.000069474 + 2 6 0.003741050 -0.001522176 0.000079238 + 3 6 -0.002123938 0.000114105 0.000349280 + 4 7 0.004240462 -0.000088047 -0.000586066 + 5 6 0.000110655 -0.000536871 -0.000082189 + 6 6 -0.005034008 0.001648810 0.000007861 + 7 6 0.004123807 -0.000141013 -0.000280962 + 8 6 -0.003500308 -0.000955585 0.002630799 + 9 7 0.000433497 -0.000876270 -0.000632614 + 10 8 0.002445512 0.001308216 -0.001327497 + 11 6 -0.004165150 0.000116226 0.000390554 + 12 1 -0.000075306 0.000303984 -0.000297714 + 13 1 -0.000059153 0.000328158 0.000276860 + 14 1 0.000221063 -0.000230890 0.000015873 + 15 1 0.000457005 0.000288885 -0.000136757 + 16 1 -0.000233058 0.000081722 0.000034216 + 17 1 0.000207187 -0.000006666 0.000223417 + 18 1 0.000197641 -0.000199002 -0.000256863 + 19 1 0.000030942 -0.000192206 0.000169225 + 20 1 0.001424397 0.000185716 -0.000437774 + 21 1 -0.000359872 0.000533443 0.000177016 + 22 1 -0.001347718 0.000462569 -0.000385376 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005034008 RMS 0.001457202 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003793121 RMS 0.000955259 + Search for a local minimum. + Step number 3 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 1 2 3 + DE= -1.04D-03 DEPred=-1.00D-03 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 8.4853D-01 1.1829D+00 + Trust test= 1.04D+00 RLast= 3.94D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00481 0.00938 0.01083 0.01528 0.01689 + Eigenvalues --- 0.01786 0.01945 0.02153 0.02207 0.02290 + Eigenvalues --- 0.02372 0.02411 0.02469 0.02529 0.02537 + Eigenvalues --- 0.07223 0.07427 0.07568 0.07626 0.14579 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16555 + Eigenvalues --- 0.20983 0.23534 0.23749 0.24404 0.24999 + Eigenvalues --- 0.25000 0.25885 0.26767 0.31006 0.33779 + Eigenvalues --- 0.34719 0.34771 0.34929 0.35048 0.35134 + Eigenvalues --- 0.35408 0.35790 0.35967 0.36379 0.38659 + Eigenvalues --- 0.42605 0.44537 0.44750 0.46248 0.47091 + Eigenvalues --- 0.48591 0.54089 0.57120 0.62338 0.97590 + RFO step: Lambda=-4.50083601D-04 EMin= 4.81154559D-03 + Quartic linear search produced a step of 0.06436. + Iteration 1 RMS(Cart)= 0.03676211 RMS(Int)= 0.00092232 + Iteration 2 RMS(Cart)= 0.00154192 RMS(Int)= 0.00008636 + Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00008635 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008635 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83031 0.00062 0.00019 0.00274 0.00293 2.83324 + R2 2.08105 -0.00042 0.00010 -0.00046 -0.00035 2.08069 + R3 2.08121 -0.00043 0.00010 -0.00048 -0.00038 2.08083 + R4 2.07463 -0.00029 0.00010 -0.00007 0.00003 2.07466 + R5 2.60191 0.00056 -0.00035 0.00029 -0.00006 2.60185 + R6 2.66965 -0.00250 -0.00040 -0.00546 -0.00586 2.66378 + R7 2.64073 0.00052 0.00101 0.00519 0.00619 2.64692 + R8 2.05698 -0.00035 -0.00008 -0.00070 -0.00078 2.05620 + R9 2.73092 -0.00071 -0.00028 -0.00237 -0.00265 2.72827 + R10 2.56521 -0.00379 0.00013 -0.00509 -0.00496 2.56025 + R11 2.06902 -0.00014 0.00011 0.00014 0.00024 2.06927 + R12 2.07986 -0.00030 0.00006 -0.00028 -0.00022 2.07964 + R13 2.08040 -0.00036 0.00005 -0.00049 -0.00044 2.07996 + R14 2.58985 0.00113 -0.00061 0.00050 -0.00010 2.58975 + R15 2.05771 -0.00014 0.00011 0.00015 0.00026 2.05797 + R16 2.80578 0.00041 -0.00170 -0.00292 -0.00462 2.80117 + R17 2.71940 0.00285 0.00096 0.01048 0.01145 2.73084 + R18 2.55755 0.00040 0.00053 0.00214 0.00267 2.56022 + R19 2.32807 0.00280 0.00064 0.00509 0.00573 2.33380 + R20 1.90884 -0.00117 0.00001 -0.00227 -0.00226 1.90658 + R21 1.90991 -0.00046 -0.00011 -0.00109 -0.00120 1.90871 + R22 2.05991 -0.00081 -0.00019 -0.00209 -0.00228 2.05763 + A1 1.93213 -0.00007 0.00016 0.00003 0.00018 1.93232 + A2 1.93153 -0.00005 0.00024 0.00042 0.00065 1.93218 + A3 1.95022 0.00018 -0.00009 0.00095 0.00086 1.95108 + A4 1.86540 0.00009 -0.00004 0.00052 0.00048 1.86588 + A5 1.89136 -0.00008 -0.00013 -0.00106 -0.00119 1.89016 + A6 1.89047 -0.00007 -0.00014 -0.00093 -0.00106 1.88941 + A7 2.09341 -0.00042 -0.00042 -0.00319 -0.00361 2.08980 + A8 2.09996 0.00022 -0.00047 -0.00035 -0.00082 2.09914 + A9 2.08981 0.00020 0.00089 0.00352 0.00441 2.09422 + A10 2.11200 -0.00061 -0.00027 -0.00416 -0.00444 2.10756 + A11 2.14698 0.00074 0.00131 0.00738 0.00869 2.15567 + A12 2.02419 -0.00013 -0.00104 -0.00320 -0.00424 2.01995 + A13 2.06807 -0.00047 0.00002 -0.00170 -0.00169 2.06639 + A14 2.08938 0.00065 -0.00062 0.00056 -0.00007 2.08931 + A15 2.12570 -0.00018 0.00060 0.00112 0.00172 2.12742 + A16 1.91223 0.00034 -0.00007 0.00184 0.00177 1.91400 + A17 1.92455 0.00002 0.00010 0.00036 0.00046 1.92501 + A18 1.92694 -0.00024 0.00006 -0.00154 -0.00148 1.92546 + A19 1.90383 -0.00012 -0.00003 -0.00036 -0.00040 1.90344 + A20 1.90353 -0.00005 -0.00006 -0.00035 -0.00040 1.90313 + A21 1.89239 0.00005 -0.00001 0.00004 0.00003 1.89242 + A22 2.12842 0.00114 0.00068 0.00605 0.00673 2.13516 + A23 2.04047 -0.00041 -0.00156 -0.00501 -0.00658 2.03389 + A24 2.11428 -0.00073 0.00088 -0.00103 -0.00015 2.11413 + A25 2.03401 -0.00134 0.00066 -0.00405 -0.00342 2.03059 + A26 2.08437 -0.00199 -0.00003 -0.00780 -0.00784 2.07653 + A27 2.16461 0.00334 -0.00062 0.01192 0.01128 2.17588 + A28 2.01445 0.00351 0.00074 0.01541 0.01568 2.03013 + A29 2.14241 -0.00080 -0.00013 -0.00155 -0.00216 2.14024 + A30 2.12627 -0.00270 -0.00061 -0.01325 -0.01433 2.11194 + A31 2.13303 0.00141 -0.00045 0.00747 0.00703 2.14006 + A32 2.08336 -0.00108 0.00048 -0.00540 -0.00491 2.07844 + A33 2.05887 -0.00034 -0.00007 -0.00237 -0.00245 2.05642 + A34 2.06231 0.00061 -0.00064 0.00191 0.00127 2.06358 + A35 2.09148 -0.00151 0.00037 -0.00868 -0.00831 2.08317 + A36 2.12916 0.00090 0.00027 0.00661 0.00687 2.13603 + D1 -2.11544 -0.00001 0.00004 -0.00120 -0.00115 -2.11660 + D2 1.02921 0.00006 0.00012 0.00290 0.00301 1.03222 + D3 2.10275 -0.00004 -0.00016 -0.00212 -0.00228 2.10047 + D4 -1.03578 0.00002 -0.00008 0.00197 0.00189 -1.03390 + D5 -0.00558 -0.00004 -0.00009 -0.00188 -0.00196 -0.00754 + D6 3.13908 0.00003 -0.00001 0.00222 0.00220 3.14128 + D7 -3.13838 0.00005 -0.00034 0.00206 0.00171 -3.13668 + D8 0.00761 -0.00006 -0.00002 -0.00182 -0.00185 0.00576 + D9 0.00017 -0.00001 -0.00043 -0.00202 -0.00246 -0.00229 + D10 -3.13702 -0.00012 -0.00010 -0.00590 -0.00601 3.14015 + D11 3.13271 0.00005 -0.00002 0.00168 0.00165 3.13436 + D12 0.01402 0.00018 0.00008 0.00878 0.00882 0.02284 + D13 -0.00583 0.00011 0.00006 0.00578 0.00584 0.00002 + D14 -3.12452 0.00024 0.00016 0.01287 0.01301 -3.11151 + D15 -3.12508 -0.00007 0.00092 -0.00021 0.00071 -3.12437 + D16 0.00948 -0.00013 0.00045 -0.00449 -0.00403 0.00545 + D17 0.01240 0.00004 0.00062 0.00343 0.00403 0.01643 + D18 -3.13622 -0.00002 0.00015 -0.00085 -0.00071 -3.13693 + D19 -3.12503 -0.00008 -0.00045 -0.00513 -0.00558 -3.13061 + D20 -1.02940 -0.00000 -0.00046 -0.00419 -0.00466 -1.03406 + D21 1.06140 -0.00008 -0.00037 -0.00490 -0.00528 1.05612 + D22 0.02374 -0.00002 0.00003 -0.00075 -0.00072 0.02302 + D23 2.11937 0.00006 0.00001 0.00018 0.00020 2.11957 + D24 -2.07301 -0.00002 0.00010 -0.00053 -0.00042 -2.07344 + D25 -0.01344 0.00017 -0.00009 0.00712 0.00704 -0.00640 + D26 3.13435 0.00007 0.00083 0.00548 0.00630 3.14066 + D27 3.12088 0.00011 -0.00058 0.00268 0.00211 3.12299 + D28 -0.01451 0.00001 0.00034 0.00104 0.00138 -0.01313 + D29 -3.11357 -0.00031 0.00268 -0.00735 -0.00466 -3.11822 + D30 0.00760 -0.00008 -0.00027 -0.00322 -0.00350 0.00410 + D31 0.02157 -0.00021 0.00173 -0.00565 -0.00391 0.01766 + D32 -3.14045 0.00002 -0.00121 -0.00153 -0.00276 3.13998 + D33 2.97778 0.00065 0.00982 0.07743 0.08735 3.06513 + D34 -0.15193 -0.00023 0.01114 0.01995 0.03100 -0.12093 + D35 -0.14234 0.00047 0.01293 0.07336 0.08638 -0.05596 + D36 3.01113 -0.00041 0.01425 0.01588 0.03003 3.04116 + D37 0.00215 -0.00006 0.00028 -0.00326 -0.00297 -0.00083 + D38 3.12031 -0.00023 0.00018 -0.01073 -0.01059 3.10973 + D39 3.12169 0.00013 -0.00292 0.00097 -0.00192 3.11977 + D40 -0.04333 -0.00004 -0.00302 -0.00650 -0.00954 -0.05286 + D41 -0.10638 -0.00028 0.00083 -0.02106 -0.02013 -0.12650 + D42 -3.11021 -0.00022 0.00117 -0.01831 -0.01703 -3.12724 + D43 3.02345 0.00061 -0.00048 0.03592 0.03533 3.05878 + D44 0.01962 0.00066 -0.00014 0.03868 0.03843 0.05804 + Item Value Threshold Converged? + Maximum Force 0.003793 0.000450 NO + RMS Force 0.000955 0.000300 NO + Maximum Displacement 0.189065 0.001800 NO + RMS Displacement 0.037000 0.001200 NO + Predicted change in Energy=-2.333417D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.230331 -1.809045 0.205561 + 2 6 0 -1.166229 -0.756065 0.123199 + 3 6 0 -1.523686 0.570392 0.031428 + 4 7 0 -0.547292 1.571159 -0.052536 + 5 6 0 -0.978790 2.946996 -0.125081 + 6 6 0 0.764268 1.231524 -0.049882 + 7 6 0 1.184280 -0.069853 0.040157 + 8 6 0 2.650305 -0.287890 0.062171 + 9 7 0 3.064988 -1.564863 0.243508 + 10 8 0 3.462039 0.624612 -0.121230 + 11 6 0 0.195596 -1.119916 0.130634 + 12 1 0 -2.123938 -2.398820 1.129232 + 13 1 0 -2.146316 -2.514118 -0.636043 + 14 1 0 -3.237598 -1.372637 0.189352 + 15 1 0 -2.555697 0.915007 0.019455 + 16 1 0 -0.105545 3.603727 -0.197148 + 17 1 0 -1.617775 3.100596 -1.007805 + 18 1 0 -1.556066 3.214408 0.773091 + 19 1 0 1.478989 2.050367 -0.118172 + 20 1 0 2.429578 -2.316822 0.464258 + 21 1 0 4.055558 -1.759229 0.277957 + 22 1 0 0.466360 -2.173629 0.175093 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499287 0.000000 + 3 C 2.488250 1.376839 0.000000 + 4 N 3.784840 2.414527 1.400689 0.000000 + 5 C 4.929057 3.716105 2.443287 1.443738 0.000000 + 6 C 4.275270 2.776200 2.382948 1.354824 2.446784 + 7 C 3.835585 2.450036 2.782637 2.387436 3.715851 + 8 C 5.114204 3.845627 4.261431 3.700520 4.865170 + 9 N 5.301082 4.309505 5.065592 4.792791 6.069998 + 10 O 6.199400 4.835999 4.988356 4.120121 5.011431 + 11 C 2.523021 1.409614 2.413071 2.797734 4.240795 + 12 H 1.101055 2.151267 3.222064 4.432056 5.609137 + 13 H 1.101128 2.151225 3.216736 4.425703 5.607849 + 14 H 1.097862 2.162199 2.595726 3.995271 4.884702 + 15 H 2.749719 2.175744 1.088094 2.114098 2.576142 + 16 H 5.828807 4.498384 3.356262 2.085038 1.095010 + 17 H 5.094316 4.044366 2.736931 2.097058 1.100499 + 18 H 5.100177 4.042152 2.746258 2.097512 1.100668 + 19 H 5.362734 3.864130 3.350935 2.083209 2.616231 + 20 H 4.694627 3.934732 4.914433 4.923944 6.298577 + 21 H 6.286504 5.319526 6.051105 5.690952 6.903307 + 22 H 2.721396 2.162760 3.392724 3.886225 5.329105 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.370437 0.000000 + 8 C 2.424523 1.482314 0.000000 + 9 N 3.633066 2.411114 1.354808 0.000000 + 10 O 2.766116 2.386737 1.234993 2.254880 0.000000 + 11 C 2.425952 1.445100 2.592789 2.905879 3.711666 + 12 H 4.786590 4.189806 5.328043 5.329629 6.473634 + 13 H 4.779636 4.186233 5.333964 5.369580 6.447503 + 14 H 4.780566 4.612212 5.988343 6.305749 6.997899 + 15 H 3.335740 3.867532 5.343336 6.147525 6.026381 + 16 H 2.530930 3.900660 4.775629 6.079538 4.648499 + 17 H 3.175717 4.359069 5.553665 6.727598 5.720229 + 18 H 3.161181 4.339708 5.519516 6.669036 5.717363 + 19 H 1.089033 2.146452 2.621441 3.964353 2.442391 + 20 H 3.953272 2.603747 2.080135 1.008920 3.171877 + 21 H 4.459223 3.339877 2.046005 1.010046 2.488838 + 22 H 3.425555 2.226991 2.887625 2.669858 4.109994 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830730 0.000000 + 13 H 2.831279 1.769177 0.000000 + 14 H 3.442983 1.782320 1.781896 0.000000 + 15 H 3.423869 3.521288 3.515134 2.393150 0.000000 + 16 H 4.744568 6.470221 6.464163 5.892651 3.644088 + 17 H 4.732555 5.921715 5.651776 4.905795 2.590706 + 18 H 4.718839 5.653110 5.928749 4.920293 2.618106 + 19 H 3.429241 5.859383 5.851970 5.835899 4.193647 + 20 H 2.556280 4.602545 4.710456 5.751864 5.957813 + 21 H 3.915320 6.270559 6.314150 7.303932 7.136319 + 22 H 1.088853 2.769610 2.756801 3.789604 4.323971 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.788057 0.000000 + 18 H 1.788000 1.785596 0.000000 + 19 H 2.220340 3.388860 3.370594 0.000000 + 20 H 6.474350 6.920727 6.824606 4.507237 0.000000 + 21 H 6.804542 7.580092 7.514822 4.616129 1.728996 + 22 H 5.817515 5.793127 5.786083 4.353569 1.989559 + 21 22 + 21 H 0.000000 + 22 H 3.614505 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.159725 2.466752 0.025863 + 2 6 0 -1.352664 1.203295 0.012039 + 3 6 0 -1.992576 -0.015729 -0.001308 + 4 7 0 -1.259677 -1.209353 -0.008449 + 5 6 0 -1.982474 -2.458618 -0.044286 + 6 6 0 0.094392 -1.165936 0.004241 + 7 6 0 0.789835 0.014870 0.016678 + 8 6 0 2.268170 -0.092173 -0.001300 + 9 7 0 2.953865 1.073524 -0.081792 + 10 8 0 2.858864 -1.172055 0.099411 + 11 6 0 0.055792 1.259647 0.021465 + 12 1 0 -1.918804 3.092333 -0.847595 + 13 1 0 -1.930727 3.065227 0.921335 + 14 1 0 -3.238191 2.261537 0.015921 + 15 1 0 -3.075056 -0.125929 -0.007750 + 16 1 0 -1.274812 -3.294177 -0.034254 + 17 1 0 -2.647224 -2.540187 0.828955 + 18 1 0 -2.596464 -2.518970 -0.955792 + 19 1 0 0.611929 -2.124122 -0.001218 + 20 1 0 2.500396 1.961765 -0.234481 + 21 1 0 3.963219 1.048536 -0.109612 + 22 1 0 0.551007 2.228583 0.060538 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5650118 0.8619220 0.5601965 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.6857155515 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.6658880097 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.6663652674 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8776 LenP2D= 20101. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 9.35D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999998 0.000081 0.000094 -0.001871 Ang= 0.21 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9292800. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1697. + Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 609 360. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 22. + Iteration 1 A^-1*A deviation from orthogonality is 4.05D-15 for 1198 1107. + Error on total polarization charges = 0.03902 + SCF Done: E(UPBE1PBE) = -495.324237719 A.U. after 16 cycles + NFock= 16 Conv=0.36D-08 -V/T= 2.0110 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8776 LenP2D= 20101. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000442504 -0.000346005 0.000128230 + 2 6 0.001723667 -0.002523062 -0.000352802 + 3 6 -0.000160773 0.003137025 0.000186340 + 4 7 0.002721461 -0.003260771 -0.000232443 + 5 6 0.000049020 0.000457360 -0.000180539 + 6 6 -0.004722479 0.003720759 0.000149332 + 7 6 0.001618271 -0.002879334 0.002281823 + 8 6 0.000864688 -0.000999087 -0.005628222 + 9 7 -0.001837612 0.000386017 0.001363136 + 10 8 0.000041948 0.000724184 0.001931907 + 11 6 -0.001059065 0.002182482 -0.000259775 + 12 1 -0.000003270 0.000257506 -0.000244108 + 13 1 0.000047609 0.000294799 0.000195663 + 14 1 0.000316985 -0.000088109 0.000006305 + 15 1 0.000118866 -0.000226612 0.000049488 + 16 1 -0.000203139 -0.000083507 0.000010226 + 17 1 0.000149900 -0.000042014 0.000189469 + 18 1 0.000100059 -0.000102441 -0.000184724 + 19 1 0.000429587 -0.000583309 0.000169608 + 20 1 -0.000138777 -0.000437791 0.000065417 + 21 1 0.000059983 0.000560964 0.000142761 + 22 1 0.000325572 -0.000149053 0.000212906 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005628222 RMS 0.001462705 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003396085 RMS 0.000660286 + Search for a local minimum. + Step number 4 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 + DE= -1.03D-04 DEPred=-2.33D-04 R= 4.42D-01 + Trust test= 4.42D-01 RLast= 1.50D-01 DXMaxT set to 8.49D-01 + ITU= 0 1 1 0 + Eigenvalues --- 0.00360 0.00938 0.01083 0.01681 0.01747 + Eigenvalues --- 0.01933 0.02093 0.02206 0.02286 0.02367 + Eigenvalues --- 0.02395 0.02452 0.02518 0.02534 0.02895 + Eigenvalues --- 0.07218 0.07417 0.07573 0.07616 0.14610 + Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16011 0.16180 0.16660 + Eigenvalues --- 0.20547 0.23545 0.24088 0.24660 0.24998 + Eigenvalues --- 0.25023 0.26130 0.27086 0.32152 0.33814 + Eigenvalues --- 0.34719 0.34767 0.34929 0.35033 0.35135 + Eigenvalues --- 0.35415 0.35799 0.35979 0.36447 0.38707 + Eigenvalues --- 0.42042 0.44662 0.45026 0.46259 0.47261 + Eigenvalues --- 0.48912 0.54099 0.57232 0.62023 0.96671 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 + RFO step: Lambda=-3.14210317D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.19775 -0.19775 + Iteration 1 RMS(Cart)= 0.02018910 RMS(Int)= 0.00053638 + Iteration 2 RMS(Cart)= 0.00062560 RMS(Int)= 0.00011264 + Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00011264 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83324 -0.00002 0.00058 0.00069 0.00127 2.83451 + R2 2.08069 -0.00033 -0.00007 -0.00078 -0.00085 2.07984 + R3 2.08083 -0.00034 -0.00007 -0.00079 -0.00086 2.07997 + R4 2.07466 -0.00033 0.00001 -0.00067 -0.00067 2.07399 + R5 2.60185 0.00158 -0.00001 0.00207 0.00206 2.60391 + R6 2.66378 -0.00151 -0.00116 -0.00389 -0.00505 2.65874 + R7 2.64692 -0.00115 0.00122 0.00016 0.00138 2.64830 + R8 2.05620 -0.00019 -0.00015 -0.00065 -0.00081 2.05540 + R9 2.72827 0.00020 -0.00052 -0.00047 -0.00100 2.72727 + R10 2.56025 -0.00340 -0.00098 -0.00525 -0.00624 2.55401 + R11 2.06927 -0.00022 0.00005 -0.00036 -0.00031 2.06896 + R12 2.07964 -0.00024 -0.00004 -0.00057 -0.00062 2.07903 + R13 2.07996 -0.00023 -0.00009 -0.00061 -0.00069 2.07927 + R14 2.58975 0.00175 -0.00002 0.00220 0.00219 2.59194 + R15 2.05797 -0.00017 0.00005 -0.00025 -0.00020 2.05778 + R16 2.80117 -0.00106 -0.00091 -0.00401 -0.00492 2.79625 + R17 2.73084 -0.00128 0.00226 0.00113 0.00339 2.73423 + R18 2.56022 -0.00087 0.00053 -0.00017 0.00035 2.56057 + R19 2.33380 0.00028 0.00113 0.00169 0.00282 2.33662 + R20 1.90658 0.00042 -0.00045 -0.00004 -0.00048 1.90610 + R21 1.90871 -0.00004 -0.00024 -0.00044 -0.00067 1.90804 + R22 2.05763 0.00023 -0.00045 -0.00035 -0.00080 2.05683 + A1 1.93232 -0.00008 0.00004 -0.00022 -0.00018 1.93213 + A2 1.93218 -0.00014 0.00013 -0.00029 -0.00016 1.93202 + A3 1.95108 -0.00002 0.00017 0.00006 0.00023 1.95131 + A4 1.86588 0.00013 0.00009 0.00069 0.00079 1.86667 + A5 1.89016 0.00004 -0.00024 -0.00019 -0.00043 1.88973 + A6 1.88941 0.00008 -0.00021 -0.00001 -0.00022 1.88919 + A7 2.08980 0.00012 -0.00071 -0.00083 -0.00154 2.08826 + A8 2.09914 0.00035 -0.00016 0.00039 0.00023 2.09937 + A9 2.09422 -0.00047 0.00087 0.00045 0.00132 2.09554 + A10 2.10756 -0.00038 -0.00088 -0.00224 -0.00313 2.10443 + A11 2.15567 -0.00000 0.00172 0.00247 0.00419 2.15986 + A12 2.01995 0.00038 -0.00084 -0.00022 -0.00106 2.01889 + A13 2.06639 -0.00033 -0.00033 -0.00114 -0.00147 2.06492 + A14 2.08931 0.00084 -0.00001 0.00167 0.00165 2.09096 + A15 2.12742 -0.00051 0.00034 -0.00056 -0.00022 2.12721 + A16 1.91400 0.00011 0.00035 0.00101 0.00136 1.91535 + A17 1.92501 -0.00003 0.00009 -0.00002 0.00007 1.92508 + A18 1.92546 -0.00008 -0.00029 -0.00071 -0.00100 1.92446 + A19 1.90344 -0.00002 -0.00008 -0.00017 -0.00025 1.90319 + A20 1.90313 0.00001 -0.00008 -0.00003 -0.00011 1.90302 + A21 1.89242 0.00002 0.00001 -0.00008 -0.00008 1.89234 + A22 2.13516 -0.00007 0.00133 0.00149 0.00281 2.13797 + A23 2.03389 0.00076 -0.00130 0.00096 -0.00034 2.03355 + A24 2.11413 -0.00069 -0.00003 -0.00243 -0.00246 2.11166 + A25 2.03059 0.00087 -0.00068 0.00170 0.00102 2.03162 + A26 2.07653 -0.00041 -0.00155 -0.00316 -0.00471 2.07182 + A27 2.17588 -0.00045 0.00223 0.00151 0.00374 2.17962 + A28 2.03013 -0.00184 0.00310 0.00056 0.00300 2.03313 + A29 2.14024 0.00064 -0.00043 0.00165 0.00057 2.14081 + A30 2.11194 0.00127 -0.00283 0.00066 -0.00283 2.10911 + A31 2.14006 0.00056 0.00139 0.00381 0.00519 2.14525 + A32 2.07844 -0.00082 -0.00097 -0.00459 -0.00557 2.07288 + A33 2.05642 0.00023 -0.00048 0.00014 -0.00035 2.05607 + A34 2.06358 0.00049 0.00025 0.00183 0.00208 2.06565 + A35 2.08317 0.00004 -0.00164 -0.00165 -0.00329 2.07988 + A36 2.13603 -0.00053 0.00136 -0.00018 0.00117 2.13720 + D1 -2.11660 0.00004 -0.00023 0.00124 0.00101 -2.11559 + D2 1.03222 -0.00002 0.00060 -0.00007 0.00053 1.03275 + D3 2.10047 0.00003 -0.00045 0.00071 0.00026 2.10072 + D4 -1.03390 -0.00004 0.00037 -0.00060 -0.00023 -1.03413 + D5 -0.00754 0.00003 -0.00039 0.00088 0.00049 -0.00705 + D6 3.14128 -0.00003 0.00044 -0.00043 0.00001 3.14129 + D7 -3.13668 -0.00001 0.00034 -0.00046 -0.00013 -3.13680 + D8 0.00576 -0.00007 -0.00037 -0.00279 -0.00316 0.00260 + D9 -0.00229 0.00005 -0.00049 0.00084 0.00035 -0.00194 + D10 3.14015 -0.00001 -0.00119 -0.00149 -0.00268 3.13746 + D11 3.13436 0.00007 0.00033 0.00275 0.00307 3.13743 + D12 0.02284 0.00001 0.00174 0.00281 0.00454 0.02738 + D13 0.00002 0.00001 0.00116 0.00144 0.00259 0.00261 + D14 -3.11151 -0.00005 0.00257 0.00151 0.00407 -3.10744 + D15 -3.12437 -0.00012 0.00014 -0.00238 -0.00223 -3.12660 + D16 0.00545 -0.00015 -0.00080 -0.00480 -0.00559 -0.00015 + D17 0.01643 -0.00006 0.00080 -0.00022 0.00058 0.01701 + D18 -3.13693 -0.00009 -0.00014 -0.00264 -0.00279 -3.13972 + D19 -3.13061 -0.00002 -0.00110 -0.00269 -0.00379 -3.13441 + D20 -1.03406 0.00000 -0.00092 -0.00228 -0.00320 -1.03726 + D21 1.05612 -0.00005 -0.00104 -0.00285 -0.00389 1.05223 + D22 0.02302 0.00001 -0.00014 -0.00023 -0.00037 0.02265 + D23 2.11957 0.00003 0.00004 0.00019 0.00022 2.11980 + D24 -2.07344 -0.00003 -0.00008 -0.00038 -0.00047 -2.07390 + D25 -0.00640 0.00019 0.00139 0.00653 0.00793 0.00153 + D26 3.14066 0.00007 0.00125 0.00373 0.00498 -3.13755 + D27 3.12299 0.00016 0.00042 0.00402 0.00444 3.12743 + D28 -0.01313 0.00004 0.00027 0.00122 0.00149 -0.01164 + D29 -3.11822 -0.00024 -0.00092 -0.00701 -0.00793 -3.12615 + D30 0.00410 -0.00013 -0.00069 -0.00420 -0.00489 -0.00079 + D31 0.01766 -0.00012 -0.00077 -0.00407 -0.00484 0.01281 + D32 3.13998 -0.00000 -0.00055 -0.00126 -0.00180 3.13818 + D33 3.06513 -0.00086 0.01727 -0.00070 0.01657 3.08171 + D34 -0.12093 0.00116 0.00613 0.07241 0.07855 -0.04238 + D35 -0.05596 -0.00098 0.01708 -0.00364 0.01343 -0.04254 + D36 3.04116 0.00104 0.00594 0.06947 0.07541 3.11657 + D37 -0.00083 0.00003 -0.00059 0.00013 -0.00046 -0.00128 + D38 3.10973 0.00010 -0.00209 0.00004 -0.00206 3.10767 + D39 3.11977 0.00017 -0.00038 0.00320 0.00282 3.12259 + D40 -0.05286 0.00024 -0.00189 0.00311 0.00121 -0.05165 + D41 -0.12650 0.00100 -0.00398 0.03836 0.03437 -0.09213 + D42 -3.12724 0.00118 -0.00337 0.04382 0.04044 -3.08681 + D43 3.05878 -0.00097 0.00699 -0.03350 -0.02650 3.03229 + D44 0.05804 -0.00079 0.00760 -0.02804 -0.02043 0.03761 + Item Value Threshold Converged? + Maximum Force 0.003396 0.000450 NO + RMS Force 0.000660 0.000300 NO + Maximum Displacement 0.138012 0.001800 NO + RMS Displacement 0.020119 0.001200 NO + Predicted change in Energy=-1.600499D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.232175 -1.808347 0.214433 + 2 6 0 -1.166753 -0.756150 0.127053 + 3 6 0 -1.525453 0.570913 0.032554 + 4 7 0 -0.546165 1.569489 -0.055876 + 5 6 0 -0.976237 2.944918 -0.133912 + 6 6 0 0.762001 1.229981 -0.048395 + 7 6 0 1.184989 -0.071646 0.041707 + 8 6 0 2.648671 -0.288197 0.058581 + 9 7 0 3.068711 -1.566314 0.219818 + 10 8 0 3.461427 0.637503 -0.048197 + 11 6 0 0.192244 -1.120264 0.133135 + 12 1 0 -2.124916 -2.394793 1.139587 + 13 1 0 -2.150340 -2.515461 -0.625073 + 14 1 0 -3.238835 -1.371408 0.198721 + 15 1 0 -2.555870 0.918870 0.018773 + 16 1 0 -0.103296 3.601869 -0.205138 + 17 1 0 -1.612547 3.096239 -1.018554 + 18 1 0 -1.555989 3.214307 0.761622 + 19 1 0 1.477036 2.048490 -0.115718 + 20 1 0 2.437582 -2.331851 0.401562 + 21 1 0 4.059890 -1.747548 0.284559 + 22 1 0 0.458725 -2.174699 0.175959 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499960 0.000000 + 3 C 2.488658 1.377930 0.000000 + 4 N 3.784901 2.413957 1.401420 0.000000 + 5 C 4.928717 3.715144 2.442385 1.443210 0.000000 + 6 C 4.273828 2.774092 2.381883 1.351524 2.443315 + 7 C 3.837053 2.450820 2.785581 2.387412 3.715023 + 8 C 5.114470 3.844623 4.261697 3.697441 4.861074 + 9 N 5.306411 4.313249 5.070419 4.793390 6.069426 + 10 O 6.202279 4.836634 4.987979 4.114541 5.002437 + 11 C 2.521483 1.406943 2.412608 2.795665 4.238203 + 12 H 1.100605 2.151384 3.221846 4.431378 5.608366 + 13 H 1.100671 2.151352 3.216934 4.425402 5.606737 + 14 H 1.097509 2.162685 2.595362 3.995519 4.884738 + 15 H 2.753320 2.178775 1.087668 2.113715 2.573601 + 16 H 5.829117 4.498179 3.356445 2.085421 1.094844 + 17 H 5.095013 4.043766 2.736728 2.096398 1.100173 + 18 H 5.097421 4.039642 2.742262 2.096061 1.100302 + 19 H 5.361198 3.861937 3.349651 2.079992 2.611985 + 20 H 4.702733 3.943275 4.926241 4.932793 6.307549 + 21 H 6.292749 5.322168 6.052670 5.686331 6.896152 + 22 H 2.715997 2.157974 3.390562 3.883618 5.325937 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.371594 0.000000 + 8 C 2.424012 1.479711 0.000000 + 9 N 3.634848 2.411258 1.354996 0.000000 + 10 O 2.763681 2.386032 1.236485 2.254522 0.000000 + 11 C 2.425124 1.446894 2.594596 2.912136 3.716206 + 12 H 4.783783 4.190206 5.328551 5.339112 6.466288 + 13 H 4.779396 4.188227 5.334660 5.371518 6.462654 + 14 H 4.778596 4.613486 5.987964 6.310591 6.999300 + 15 H 3.333102 3.869841 5.342831 6.152435 6.024244 + 16 H 2.529656 3.900682 4.772367 6.078843 4.638896 + 17 H 3.172160 4.357276 5.547306 6.722138 5.721205 + 18 H 3.157016 4.339207 5.517333 6.673510 5.698262 + 19 H 1.088928 2.145938 2.619773 3.963940 2.435826 + 20 H 3.961904 2.609025 2.082959 1.008663 3.172949 + 21 H 4.455626 3.336567 2.042623 1.009690 2.481401 + 22 H 3.425515 2.228971 2.892841 2.680313 4.120066 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.829594 0.000000 + 13 H 2.830045 1.768963 0.000000 + 14 H 3.440883 1.781392 1.781100 0.000000 + 15 H 3.423926 3.524528 3.517616 2.396705 0.000000 + 16 H 4.743449 6.469558 6.464400 5.893063 3.641942 + 17 H 4.728906 5.922121 5.651126 4.907794 2.589757 + 18 H 4.715911 5.650534 5.925067 4.917073 2.611631 + 19 H 3.428355 5.855989 5.852089 5.833868 4.190282 + 20 H 2.565451 4.622232 4.704967 5.760668 5.970617 + 21 H 3.921109 6.277087 6.323296 7.308914 7.137835 + 22 H 1.088430 2.766265 2.750453 3.783880 4.322344 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787497 0.000000 + 18 H 1.787497 1.784983 0.000000 + 19 H 2.217755 3.385028 3.365724 0.000000 + 20 H 6.483300 6.919858 6.843838 4.514157 0.000000 + 21 H 6.796189 7.572114 7.509040 4.608823 1.728289 + 22 H 5.816342 5.787902 5.783031 4.354004 1.997865 + 21 22 + 21 H 0.000000 + 22 H 3.628035 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.166581 2.462800 0.008445 + 2 6 0 -1.355417 1.201101 0.005551 + 3 6 0 -1.994088 -0.019841 -0.003910 + 4 7 0 -1.255407 -1.210774 -0.000988 + 5 6 0 -1.974034 -2.462002 -0.030299 + 6 6 0 0.095236 -1.163463 0.011039 + 7 6 0 0.791104 0.018445 0.022483 + 8 6 0 2.267042 -0.086857 0.014450 + 9 7 0 2.955769 1.078436 -0.046868 + 10 8 0 2.858725 -1.172225 0.042431 + 11 6 0 0.050160 1.261223 0.020637 + 12 1 0 -1.924092 3.083277 -0.867648 + 13 1 0 -1.943327 3.066740 0.901134 + 14 1 0 -3.244092 2.254668 -0.004883 + 15 1 0 -3.075497 -0.136090 -0.011935 + 16 1 0 -1.264982 -3.296114 -0.016691 + 17 1 0 -2.638273 -2.541193 0.843140 + 18 1 0 -2.587900 -2.527649 -0.941081 + 19 1 0 0.615198 -2.120227 0.008796 + 20 1 0 2.507576 1.974510 -0.163388 + 21 1 0 3.963359 1.044996 -0.102697 + 22 1 0 0.539161 2.232807 0.060419 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5656611 0.8621524 0.5600732 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.7470787078 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.7272518574 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.7277321523 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8776 LenP2D= 20101. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 9.05D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000071 0.000044 -0.000929 Ang= 0.11 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9335088. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1522. + Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1326 117. + Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 737. + Iteration 1 A^-1*A deviation from orthogonality is 8.62D-15 for 1150 1114. + Error on total polarization charges = 0.03898 + SCF Done: E(UPBE1PBE) = -495.324297714 A.U. after 16 cycles + NFock= 16 Conv=0.29D-08 -V/T= 2.0110 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8776 LenP2D= 20101. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000133259 0.000005045 0.000058289 + 2 6 0.000093693 -0.002112749 -0.000335447 + 3 6 0.000635261 0.003208644 -0.000005133 + 4 7 0.001153736 -0.003441222 0.000279924 + 5 6 -0.000068176 0.000911828 -0.000068836 + 6 6 -0.002670832 0.002972463 -0.000295571 + 7 6 -0.000151230 -0.002930531 -0.000092371 + 8 6 0.002258333 0.001178163 0.003260616 + 9 7 -0.001635683 0.000361490 -0.000583948 + 10 8 -0.000956160 -0.000762939 -0.001590623 + 11 6 0.000423138 0.002170246 -0.000842202 + 12 1 0.000042366 0.000096952 -0.000046667 + 13 1 0.000077356 0.000098626 0.000015326 + 14 1 0.000140337 0.000050331 -0.000014922 + 15 1 -0.000154206 -0.000392309 0.000123494 + 16 1 -0.000050350 -0.000130026 -0.000002351 + 17 1 0.000033766 -0.000090288 0.000035337 + 18 1 -0.000033623 0.000011233 -0.000034843 + 19 1 0.000522205 -0.000509278 0.000074436 + 20 1 -0.000574224 -0.000520105 -0.000349360 + 21 1 0.000332420 0.000213073 -0.000069839 + 22 1 0.000715131 -0.000388646 0.000484689 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003441222 RMS 0.001145214 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002432735 RMS 0.000600424 + Search for a local minimum. + Step number 5 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 + DE= -6.00D-05 DEPred=-1.60D-04 R= 3.75D-01 + Trust test= 3.75D-01 RLast= 1.30D-01 DXMaxT set to 8.49D-01 + ITU= 0 0 1 1 0 + Eigenvalues --- 0.00349 0.00938 0.01082 0.01680 0.01747 + Eigenvalues --- 0.01934 0.02193 0.02211 0.02284 0.02330 + Eigenvalues --- 0.02379 0.02418 0.02511 0.02535 0.05284 + Eigenvalues --- 0.07219 0.07416 0.07574 0.07610 0.14539 + Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16006 0.16133 0.16352 + Eigenvalues --- 0.20348 0.23471 0.23613 0.24661 0.24990 + Eigenvalues --- 0.24998 0.25765 0.28075 0.33384 0.34392 + Eigenvalues --- 0.34726 0.34771 0.34929 0.34993 0.35120 + Eigenvalues --- 0.35380 0.35798 0.35962 0.37031 0.39388 + Eigenvalues --- 0.41464 0.44647 0.45389 0.46258 0.47023 + Eigenvalues --- 0.50414 0.54151 0.57273 0.57637 0.97062 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 + RFO step: Lambda=-1.59581777D-04. + DidBck=T Rises=F RFO-DIIS coefs: 0.71822 0.40748 -0.12571 + Iteration 1 RMS(Cart)= 0.00707365 RMS(Int)= 0.00004804 + Iteration 2 RMS(Cart)= 0.00007020 RMS(Int)= 0.00002282 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002282 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83451 -0.00026 0.00001 -0.00060 -0.00059 2.83392 + R2 2.07984 -0.00008 0.00019 -0.00053 -0.00034 2.07951 + R3 2.07997 -0.00007 0.00020 -0.00052 -0.00032 2.07965 + R4 2.07399 -0.00012 0.00019 -0.00058 -0.00039 2.07360 + R5 2.60391 0.00138 -0.00059 0.00251 0.00192 2.60583 + R6 2.65874 -0.00038 0.00069 -0.00115 -0.00047 2.65827 + R7 2.64830 -0.00128 0.00039 -0.00265 -0.00226 2.64604 + R8 2.05540 0.00002 0.00013 -0.00017 -0.00004 2.05536 + R9 2.72727 0.00071 -0.00005 0.00113 0.00108 2.72835 + R10 2.55401 -0.00175 0.00113 -0.00327 -0.00213 2.55188 + R11 2.06896 -0.00013 0.00012 -0.00046 -0.00034 2.06861 + R12 2.07903 -0.00006 0.00015 -0.00039 -0.00024 2.07878 + R13 2.07927 -0.00000 0.00014 -0.00030 -0.00016 2.07910 + R14 2.59194 0.00124 -0.00063 0.00261 0.00198 2.59392 + R15 2.05778 -0.00005 0.00009 -0.00031 -0.00022 2.05756 + R16 2.79625 -0.00062 0.00081 -0.00099 -0.00018 2.79606 + R17 2.73423 -0.00198 0.00048 -0.00375 -0.00326 2.73097 + R18 2.56057 -0.00078 0.00024 -0.00142 -0.00119 2.55938 + R19 2.33662 -0.00106 -0.00007 -0.00098 -0.00105 2.33557 + R20 1.90610 0.00068 -0.00015 0.00091 0.00076 1.90686 + R21 1.90804 0.00029 0.00004 0.00029 0.00033 1.90837 + R22 2.05683 0.00057 -0.00006 0.00092 0.00086 2.05769 + A1 1.93213 -0.00007 0.00008 -0.00042 -0.00035 1.93179 + A2 1.93202 -0.00011 0.00013 -0.00071 -0.00058 1.93143 + A3 1.95131 -0.00009 0.00004 -0.00030 -0.00026 1.95105 + A4 1.86667 0.00009 -0.00016 0.00055 0.00039 1.86706 + A5 1.88973 0.00009 -0.00003 0.00043 0.00041 1.89014 + A6 1.88919 0.00011 -0.00007 0.00053 0.00046 1.88965 + A7 2.08826 0.00024 -0.00002 0.00079 0.00077 2.08903 + A8 2.09937 0.00037 -0.00017 0.00119 0.00103 2.10039 + A9 2.09554 -0.00060 0.00018 -0.00196 -0.00178 2.09376 + A10 2.10443 -0.00017 0.00032 -0.00048 -0.00016 2.10427 + A11 2.15986 -0.00036 -0.00009 -0.00202 -0.00211 2.15776 + A12 2.01889 0.00054 -0.00023 0.00250 0.00226 2.02116 + A13 2.06492 -0.00026 0.00020 -0.00071 -0.00051 2.06441 + A14 2.09096 0.00069 -0.00047 0.00235 0.00188 2.09284 + A15 2.12721 -0.00043 0.00028 -0.00164 -0.00136 2.12585 + A16 1.91535 -0.00007 -0.00016 0.00011 -0.00005 1.91531 + A17 1.92508 -0.00013 0.00004 -0.00057 -0.00053 1.92454 + A18 1.92446 0.00008 0.00010 0.00008 0.00018 1.92464 + A19 1.90319 0.00008 0.00002 0.00014 0.00016 1.90335 + A20 1.90302 0.00005 -0.00002 0.00031 0.00029 1.90332 + A21 1.89234 0.00001 0.00003 -0.00007 -0.00004 1.89229 + A22 2.13797 -0.00046 0.00005 -0.00174 -0.00168 2.13629 + A23 2.03355 0.00098 -0.00073 0.00497 0.00424 2.03778 + A24 2.11166 -0.00051 0.00067 -0.00323 -0.00255 2.10911 + A25 2.03162 0.00106 -0.00072 0.00279 0.00207 2.03368 + A26 2.07182 0.00019 0.00034 -0.00008 0.00026 2.07208 + A27 2.17962 -0.00124 0.00036 -0.00262 -0.00226 2.17737 + A28 2.03313 -0.00243 0.00113 -0.00716 -0.00590 2.02723 + A29 2.14081 0.00081 -0.00043 0.00196 0.00166 2.14247 + A30 2.10911 0.00164 -0.00100 0.00522 0.00434 2.11346 + A31 2.14525 0.00004 -0.00058 0.00146 0.00088 2.14613 + A32 2.07288 -0.00028 0.00095 -0.00232 -0.00138 2.07150 + A33 2.05607 0.00028 -0.00021 0.00147 0.00126 2.05734 + A34 2.06565 0.00037 -0.00043 0.00191 0.00149 2.06714 + A35 2.07988 0.00042 -0.00012 0.00150 0.00138 2.08125 + A36 2.13720 -0.00079 0.00053 -0.00327 -0.00274 2.13446 + D1 -2.11559 0.00005 -0.00043 0.00226 0.00184 -2.11375 + D2 1.03275 -0.00004 0.00023 -0.00145 -0.00122 1.03153 + D3 2.10072 0.00005 -0.00036 0.00229 0.00194 2.10266 + D4 -1.03413 -0.00004 0.00030 -0.00142 -0.00112 -1.03525 + D5 -0.00705 0.00006 -0.00039 0.00232 0.00194 -0.00511 + D6 3.14129 -0.00004 0.00028 -0.00139 -0.00112 3.14016 + D7 -3.13680 0.00000 0.00025 -0.00048 -0.00023 -3.13703 + D8 0.00260 -0.00002 0.00066 -0.00183 -0.00117 0.00143 + D9 -0.00194 0.00010 -0.00041 0.00324 0.00283 0.00089 + D10 3.13746 0.00008 0.00000 0.00189 0.00189 3.13935 + D11 3.13743 0.00005 -0.00066 0.00244 0.00179 3.13922 + D12 0.02738 -0.00013 -0.00017 -0.00248 -0.00267 0.02472 + D13 0.00261 -0.00005 0.00000 -0.00130 -0.00129 0.00132 + D14 -3.10744 -0.00023 0.00049 -0.00622 -0.00574 -3.11318 + D15 -3.12660 -0.00009 0.00072 -0.00377 -0.00305 -3.12965 + D16 -0.00015 -0.00006 0.00107 -0.00321 -0.00213 -0.00228 + D17 0.01701 -0.00007 0.00034 -0.00252 -0.00217 0.01484 + D18 -3.13972 -0.00004 0.00070 -0.00196 -0.00126 -3.14098 + D19 -3.13441 0.00005 0.00037 0.00018 0.00055 -3.13386 + D20 -1.03726 0.00001 0.00032 0.00007 0.00038 -1.03688 + D21 1.05223 -0.00001 0.00043 -0.00033 0.00010 1.05233 + D22 0.02265 0.00001 0.00001 -0.00043 -0.00041 0.02224 + D23 2.11980 -0.00003 -0.00004 -0.00054 -0.00058 2.11921 + D24 -2.07390 -0.00005 0.00008 -0.00094 -0.00086 -2.07476 + D25 0.00153 -0.00003 -0.00135 0.00119 -0.00016 0.00137 + D26 -3.13755 0.00001 -0.00061 0.00029 -0.00032 -3.13786 + D27 3.12743 0.00000 -0.00099 0.00178 0.00079 3.12822 + D28 -0.01164 0.00004 -0.00025 0.00088 0.00064 -0.01101 + D29 -3.12615 -0.00003 0.00165 -0.00517 -0.00353 -3.12969 + D30 -0.00079 0.00008 0.00094 0.00072 0.00166 0.00087 + D31 0.01281 -0.00007 0.00087 -0.00423 -0.00336 0.00945 + D32 3.13818 0.00004 0.00016 0.00166 0.00183 3.14001 + D33 3.08171 0.00073 0.00631 0.00360 0.00991 3.09162 + D34 -0.04238 -0.00071 -0.01824 0.00238 -0.01586 -0.05823 + D35 -0.04254 0.00060 0.00708 -0.00273 0.00435 -0.03819 + D36 3.11657 -0.00085 -0.01747 -0.00395 -0.02143 3.09514 + D37 -0.00128 -0.00004 -0.00025 -0.00067 -0.00092 -0.00220 + D38 3.10767 0.00017 -0.00075 0.00452 0.00376 3.11143 + D39 3.12259 0.00010 -0.00104 0.00582 0.00478 3.12737 + D40 -0.05165 0.00032 -0.00154 0.01101 0.00946 -0.04219 + D41 -0.09213 -0.00034 -0.01221 0.00584 -0.00637 -0.09851 + D42 -3.08681 -0.00074 -0.01354 0.00074 -0.01279 -3.09960 + D43 3.03229 0.00107 0.01191 0.00700 0.01891 3.05120 + D44 0.03761 0.00067 0.01059 0.00191 0.01249 0.05011 + Item Value Threshold Converged? + Maximum Force 0.002433 0.000450 NO + RMS Force 0.000600 0.000300 NO + Maximum Displacement 0.026105 0.001800 NO + RMS Displacement 0.007110 0.001200 NO + Predicted change in Energy=-7.967079D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.228066 -1.809687 0.212895 + 2 6 0 -1.164302 -0.756132 0.127034 + 3 6 0 -1.524074 0.571719 0.032834 + 4 7 0 -0.546047 1.570011 -0.053788 + 5 6 0 -0.977709 2.945334 -0.135384 + 6 6 0 0.761857 1.234107 -0.042684 + 7 6 0 1.186041 -0.068057 0.049980 + 8 6 0 2.649322 -0.286673 0.066479 + 9 7 0 3.059720 -1.568373 0.218563 + 10 8 0 3.464416 0.633879 -0.058922 + 11 6 0 0.195386 -1.116585 0.137719 + 12 1 0 -2.121624 -2.394955 1.138676 + 13 1 0 -2.142763 -2.516939 -0.625926 + 14 1 0 -3.235060 -1.374143 0.194548 + 15 1 0 -2.555433 0.916739 0.017385 + 16 1 0 -0.105470 3.603059 -0.205278 + 17 1 0 -1.611454 3.093855 -1.022178 + 18 1 0 -1.560640 3.215571 0.757721 + 19 1 0 1.478387 2.051233 -0.109025 + 20 1 0 2.423767 -2.330785 0.398866 + 21 1 0 4.050351 -1.757084 0.272113 + 22 1 0 0.466092 -2.170195 0.185572 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499648 0.000000 + 3 C 2.489803 1.378947 0.000000 + 4 N 3.784530 2.413685 1.400224 0.000000 + 5 C 4.928987 3.715445 2.441488 1.443781 0.000000 + 6 C 4.274300 2.774878 2.381164 1.350396 2.441922 + 7 C 3.836136 2.450204 2.784659 2.386245 3.714391 + 8 C 5.111744 3.842889 4.260892 3.697584 4.862301 + 9 N 5.293292 4.302381 5.062179 4.788025 6.066273 + 10 O 6.200746 4.836502 4.989721 4.118275 5.008108 + 11 C 2.521738 1.406696 2.412034 2.793599 4.236735 + 12 H 1.100427 2.150726 3.221972 4.430053 5.608070 + 13 H 1.100501 2.150529 3.218159 4.424930 5.606640 + 14 H 1.097302 2.162066 2.596151 3.995060 4.884912 + 15 H 2.752960 2.178477 1.087649 2.114110 2.574441 + 16 H 5.829073 4.498233 3.355317 2.085747 1.094663 + 17 H 5.094147 4.042651 2.735299 2.096419 1.100044 + 18 H 5.098579 4.040949 2.741670 2.096620 1.100215 + 19 H 5.361728 3.862749 3.350202 2.081576 2.613908 + 20 H 4.684622 3.927807 4.913650 4.923505 6.300230 + 21 H 6.278917 5.311833 6.046055 5.683542 6.896389 + 22 H 2.718308 2.158979 3.391486 3.882121 5.325055 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.372644 0.000000 + 8 C 2.426358 1.479614 0.000000 + 9 N 3.633500 2.406250 1.354368 0.000000 + 10 O 2.768459 2.386539 1.235928 2.256256 0.000000 + 11 C 2.424703 1.445166 2.591454 2.900872 3.713401 + 12 H 4.783321 4.188121 5.325071 5.326929 6.466213 + 13 H 4.779888 4.187458 5.330815 5.355256 6.456748 + 14 H 4.778555 4.612254 5.985394 6.297822 6.998527 + 15 H 3.332978 3.869045 5.342292 6.143793 6.026974 + 16 H 2.527969 3.900032 4.774175 6.077975 4.645594 + 17 H 3.170280 4.355823 5.546833 6.715331 5.722221 + 18 H 3.156080 4.339052 5.519720 6.672671 5.708173 + 19 H 1.088811 2.145260 2.620629 3.963518 2.440434 + 20 H 3.957950 2.602619 2.083207 1.009068 3.175177 + 21 H 4.456514 3.332631 2.041391 1.009866 2.483869 + 22 H 3.424741 2.226139 2.885885 2.662740 4.112488 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.829254 0.000000 + 13 H 2.830386 1.768939 0.000000 + 14 H 3.440570 1.781341 1.781088 0.000000 + 15 H 3.422848 3.523180 3.517711 2.396126 0.000000 + 16 H 4.741645 6.468945 6.463890 5.892938 3.642555 + 17 H 4.726292 5.920861 5.649806 4.907089 2.590679 + 18 H 4.715464 5.651356 5.925792 4.917959 2.611960 + 19 H 3.426666 5.855375 5.852188 5.834546 4.192225 + 20 H 2.551110 4.605650 4.683807 5.742755 5.956876 + 21 H 3.910122 6.265068 6.303849 7.295880 7.130960 + 22 H 1.088884 2.766803 2.754066 3.785803 4.322854 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787345 0.000000 + 18 H 1.787466 1.784779 0.000000 + 19 H 2.219466 3.386447 3.367880 0.000000 + 20 H 6.478621 6.908625 6.838593 4.511516 0.000000 + 21 H 6.799256 7.567221 7.513078 4.611241 1.729443 + 22 H 5.814629 5.786630 5.782861 4.351090 1.975797 + 21 22 + 21 H 0.000000 + 22 H 3.609025 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.158595 2.466884 0.012349 + 2 6 0 -1.351332 1.203064 0.007118 + 3 6 0 -1.993156 -0.017370 -0.002787 + 4 7 0 -1.257512 -1.208779 -0.002308 + 5 6 0 -1.979704 -2.458689 -0.028118 + 6 6 0 0.092209 -1.166774 0.005257 + 7 6 0 0.791269 0.014490 0.014238 + 8 6 0 2.267089 -0.091085 0.006084 + 9 7 0 2.948906 1.077998 -0.045711 + 10 8 0 2.860255 -1.174378 0.052448 + 11 6 0 0.054274 1.257605 0.016737 + 12 1 0 -1.916542 3.086321 -0.864378 + 13 1 0 -1.930580 3.069634 0.904427 + 14 1 0 -3.236491 2.261685 0.002160 + 15 1 0 -3.075049 -0.128972 -0.008483 + 16 1 0 -1.272808 -3.294422 -0.016447 + 17 1 0 -2.640605 -2.535095 0.847935 + 18 1 0 -2.597377 -2.523414 -0.936283 + 19 1 0 0.612423 -2.123265 0.001630 + 20 1 0 2.496680 1.972715 -0.160554 + 21 1 0 3.957388 1.049481 -0.090225 + 22 1 0 0.548832 2.227075 0.051495 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5652761 0.8633508 0.5605289 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9184899773 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.8986538744 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.8991254125 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 9.04D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000009 -0.000060 0.000719 Ang= -0.08 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5091 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9377472. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 592. + Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 608 379. + Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1120. + Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1151 1115. + Error on total polarization charges = 0.03898 + SCF Done: E(UPBE1PBE) = -495.324386554 A.U. after 14 cycles + NFock= 14 Conv=0.60D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000028233 0.000089130 -0.000018929 + 2 6 0.000175840 -0.001090561 -0.000072900 + 3 6 0.000173585 0.001463761 -0.000026782 + 4 7 0.000790567 -0.001625876 0.000200124 + 5 6 -0.000128808 0.000616864 -0.000098139 + 6 6 -0.001332305 0.001063385 -0.000049046 + 7 6 0.000071309 -0.000840655 0.000383446 + 8 6 0.000506914 0.000430285 -0.000284679 + 9 7 -0.000237839 0.000091784 0.000343151 + 10 8 -0.000391625 -0.000430728 -0.000020199 + 11 6 -0.000085466 0.000939604 -0.000595325 + 12 1 0.000024176 0.000015583 0.000032595 + 13 1 0.000031005 -0.000003844 -0.000041522 + 14 1 0.000005912 0.000062881 -0.000018622 + 15 1 -0.000076952 -0.000175281 0.000076338 + 16 1 0.000027732 -0.000064259 0.000001637 + 17 1 -0.000009406 -0.000058443 -0.000021613 + 18 1 -0.000038286 -0.000015516 0.000018429 + 19 1 0.000284050 -0.000184484 0.000041527 + 20 1 -0.000109615 -0.000120657 -0.000173876 + 21 1 0.000176169 -0.000024273 -0.000044301 + 22 1 0.000171275 -0.000138700 0.000368686 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001625876 RMS 0.000454503 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000848014 RMS 0.000192176 + Search for a local minimum. + Step number 6 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + DE= -8.88D-05 DEPred=-7.97D-05 R= 1.12D+00 + TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 1.4270D+00 1.3294D-01 + Trust test= 1.12D+00 RLast= 4.43D-02 DXMaxT set to 8.49D-01 + ITU= 1 0 0 1 1 0 + Eigenvalues --- 0.00395 0.00938 0.01081 0.01676 0.01692 + Eigenvalues --- 0.01945 0.02078 0.02201 0.02267 0.02330 + Eigenvalues --- 0.02372 0.02415 0.02509 0.02538 0.05478 + Eigenvalues --- 0.07223 0.07422 0.07574 0.07609 0.15006 + Eigenvalues --- 0.15222 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16002 0.16014 0.16059 0.16315 + Eigenvalues --- 0.20556 0.22736 0.23551 0.24732 0.24966 + Eigenvalues --- 0.24998 0.25815 0.27934 0.33711 0.34716 + Eigenvalues --- 0.34765 0.34929 0.35020 0.35103 0.35334 + Eigenvalues --- 0.35627 0.35842 0.36026 0.37814 0.38690 + Eigenvalues --- 0.41879 0.44552 0.45522 0.45840 0.46416 + Eigenvalues --- 0.48649 0.54013 0.54978 0.57542 0.97193 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 + RFO step: Lambda=-2.41848152D-05. + DidBck=F Rises=F RFO-DIIS coefs: 1.83762 -0.58795 -0.33178 0.08210 + Iteration 1 RMS(Cart)= 0.00412363 RMS(Int)= 0.00002551 + Iteration 2 RMS(Cart)= 0.00001629 RMS(Int)= 0.00002098 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002098 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83392 -0.00014 -0.00042 -0.00009 -0.00051 2.83342 + R2 2.07951 0.00003 -0.00047 0.00046 -0.00000 2.07951 + R3 2.07965 0.00004 -0.00045 0.00049 0.00004 2.07968 + R4 2.07360 0.00001 -0.00050 0.00045 -0.00005 2.07355 + R5 2.60583 0.00063 0.00213 -0.00002 0.00211 2.60794 + R6 2.65827 -0.00026 -0.00117 -0.00012 -0.00128 2.65699 + R7 2.64604 -0.00054 -0.00206 0.00055 -0.00151 2.64453 + R8 2.05536 0.00002 -0.00017 0.00012 -0.00005 2.05531 + R9 2.72835 0.00051 0.00087 0.00092 0.00179 2.73014 + R10 2.55188 -0.00085 -0.00294 0.00018 -0.00276 2.54912 + R11 2.06861 -0.00003 -0.00038 0.00023 -0.00015 2.06846 + R12 2.07878 0.00002 -0.00034 0.00033 -0.00001 2.07877 + R13 2.07910 0.00004 -0.00027 0.00032 0.00004 2.07915 + R14 2.59392 0.00043 0.00222 -0.00075 0.00147 2.59539 + R15 2.05756 0.00005 -0.00026 0.00040 0.00015 2.05770 + R16 2.79606 -0.00004 -0.00100 0.00081 -0.00020 2.79587 + R17 2.73097 -0.00057 -0.00283 0.00136 -0.00146 2.72951 + R18 2.55938 -0.00001 -0.00113 0.00117 0.00004 2.55942 + R19 2.33557 -0.00057 -0.00065 -0.00003 -0.00068 2.33489 + R20 1.90686 0.00012 0.00070 -0.00053 0.00018 1.90704 + R21 1.90837 0.00018 0.00021 0.00027 0.00048 1.90885 + R22 2.05769 0.00019 0.00071 -0.00013 0.00058 2.05827 + A1 1.93179 -0.00004 -0.00035 -0.00002 -0.00037 1.93142 + A2 1.93143 -0.00003 -0.00058 0.00029 -0.00030 1.93114 + A3 1.95105 -0.00006 -0.00023 -0.00029 -0.00052 1.95053 + A4 1.86706 0.00004 0.00048 -0.00004 0.00045 1.86750 + A5 1.89014 0.00005 0.00033 0.00009 0.00042 1.89056 + A6 1.88965 0.00005 0.00042 -0.00003 0.00039 1.89004 + A7 2.08903 0.00003 0.00055 -0.00060 -0.00005 2.08898 + A8 2.10039 0.00022 0.00098 0.00025 0.00123 2.10162 + A9 2.09376 -0.00025 -0.00152 0.00035 -0.00117 2.09259 + A10 2.10427 -0.00012 -0.00055 -0.00037 -0.00093 2.10334 + A11 2.15776 -0.00015 -0.00143 0.00023 -0.00120 2.15656 + A12 2.02116 0.00027 0.00198 0.00014 0.00212 2.02328 + A13 2.06441 -0.00020 -0.00065 -0.00056 -0.00121 2.06320 + A14 2.09284 0.00031 0.00199 -0.00019 0.00180 2.09463 + A15 2.12585 -0.00011 -0.00133 0.00077 -0.00056 2.12529 + A16 1.91531 -0.00006 0.00015 -0.00049 -0.00034 1.91497 + A17 1.92454 -0.00008 -0.00047 -0.00041 -0.00087 1.92367 + A18 1.92464 0.00000 0.00002 -0.00012 -0.00010 1.92455 + A19 1.90335 0.00007 0.00010 0.00046 0.00056 1.90390 + A20 1.90332 0.00006 0.00025 0.00044 0.00070 1.90401 + A21 1.89229 0.00003 -0.00006 0.00014 0.00009 1.89238 + A22 2.13629 -0.00007 -0.00126 0.00091 -0.00035 2.13594 + A23 2.03778 0.00037 0.00400 -0.00066 0.00334 2.04112 + A24 2.10911 -0.00030 -0.00274 -0.00025 -0.00299 2.10612 + A25 2.03368 0.00020 0.00227 -0.00131 0.00095 2.03463 + A26 2.07208 -0.00008 -0.00032 -0.00082 -0.00114 2.07094 + A27 2.17737 -0.00013 -0.00188 0.00212 0.00023 2.17759 + A28 2.02723 -0.00024 -0.00548 0.00526 -0.00034 2.02689 + A29 2.14247 0.00010 0.00171 -0.00140 0.00019 2.14266 + A30 2.11346 0.00015 0.00411 -0.00384 0.00015 2.11361 + A31 2.14613 0.00001 0.00146 -0.00032 0.00111 2.14724 + A32 2.07150 -0.00002 -0.00214 0.00185 -0.00031 2.07119 + A33 2.05734 0.00003 0.00117 -0.00064 0.00050 2.05784 + A34 2.06714 0.00020 0.00166 0.00013 0.00178 2.06892 + A35 2.08125 0.00003 0.00101 -0.00109 -0.00010 2.08116 + A36 2.13446 -0.00023 -0.00257 0.00111 -0.00149 2.13297 + D1 -2.11375 0.00003 0.00188 0.00066 0.00254 -2.11121 + D2 1.03153 -0.00001 -0.00114 0.00101 -0.00013 1.03139 + D3 2.10266 0.00002 0.00187 0.00053 0.00241 2.10507 + D4 -1.03525 -0.00001 -0.00115 0.00089 -0.00027 -1.03551 + D5 -0.00511 0.00002 0.00191 0.00056 0.00247 -0.00264 + D6 3.14016 -0.00001 -0.00112 0.00092 -0.00020 3.13996 + D7 -3.13703 -0.00001 -0.00037 -0.00015 -0.00051 -3.13755 + D8 0.00143 -0.00000 -0.00162 0.00078 -0.00084 0.00059 + D9 0.00089 0.00003 0.00266 -0.00050 0.00215 0.00304 + D10 3.13935 0.00003 0.00140 0.00043 0.00183 3.14118 + D11 3.13922 0.00003 0.00213 0.00002 0.00215 3.14136 + D12 0.02472 -0.00013 -0.00182 -0.00606 -0.00789 0.01683 + D13 0.00132 -0.00001 -0.00091 0.00038 -0.00054 0.00078 + D14 -3.11318 -0.00016 -0.00486 -0.00570 -0.01057 -3.12375 + D15 -3.12965 -0.00006 -0.00317 -0.00101 -0.00418 -3.13383 + D16 -0.00228 -0.00003 -0.00285 0.00084 -0.00202 -0.00429 + D17 0.01484 -0.00006 -0.00201 -0.00186 -0.00387 0.01097 + D18 -3.14098 -0.00003 -0.00169 -0.00002 -0.00171 3.14050 + D19 -3.13386 0.00003 -0.00003 0.00057 0.00054 -3.13332 + D20 -1.03688 0.00002 -0.00010 0.00056 0.00046 -1.03642 + D21 1.05233 -0.00000 -0.00045 0.00041 -0.00005 1.05228 + D22 0.02224 -0.00001 -0.00038 -0.00130 -0.00168 0.02056 + D23 2.11921 -0.00002 -0.00045 -0.00131 -0.00176 2.11746 + D24 -2.07476 -0.00004 -0.00080 -0.00147 -0.00227 -2.07703 + D25 0.00137 0.00000 0.00127 -0.00108 0.00018 0.00155 + D26 -3.13786 0.00000 0.00046 -0.00027 0.00019 -3.13768 + D27 3.12822 0.00004 0.00160 0.00082 0.00242 3.13064 + D28 -0.01101 0.00004 0.00079 0.00163 0.00242 -0.00858 + D29 -3.12969 -0.00003 -0.00456 0.00174 -0.00283 -3.13251 + D30 0.00087 0.00002 0.00046 0.00096 0.00142 0.00229 + D31 0.00945 -0.00003 -0.00370 0.00089 -0.00283 0.00663 + D32 3.14001 0.00002 0.00131 0.00011 0.00142 3.14142 + D33 3.09162 0.00001 0.00527 -0.00061 0.00465 3.09627 + D34 -0.05823 0.00000 0.00378 0.00071 0.00450 -0.05373 + D35 -0.03819 -0.00004 -0.00010 0.00024 0.00012 -0.03807 + D36 3.09514 -0.00005 -0.00159 0.00156 -0.00002 3.09512 + D37 -0.00220 -0.00001 -0.00064 -0.00059 -0.00122 -0.00342 + D38 3.11143 0.00015 0.00351 0.00565 0.00915 3.12058 + D39 3.12737 0.00004 0.00487 -0.00146 0.00340 3.13077 + D40 -0.04219 0.00020 0.00901 0.00478 0.01377 -0.02841 + D41 -0.09851 0.00016 0.00489 0.00479 0.00968 -0.08883 + D42 -3.09960 -0.00005 0.00078 -0.00269 -0.00192 -3.10152 + D43 3.05120 0.00016 0.00632 0.00349 0.00982 3.06102 + D44 0.05011 -0.00004 0.00221 -0.00399 -0.00178 0.04833 + Item Value Threshold Converged? + Maximum Force 0.000848 0.000450 NO + RMS Force 0.000192 0.000300 YES + Maximum Displacement 0.024024 0.001800 NO + RMS Displacement 0.004124 0.001200 NO + Predicted change in Energy=-1.196411D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227552 -1.809726 0.212459 + 2 6 0 -1.163981 -0.756352 0.126685 + 3 6 0 -1.524103 0.572655 0.033837 + 4 7 0 -0.545757 1.569585 -0.051978 + 5 6 0 -0.978257 2.945408 -0.137411 + 6 6 0 0.761060 1.235377 -0.039348 + 7 6 0 1.186249 -0.067219 0.054162 + 8 6 0 2.649347 -0.286490 0.068751 + 9 7 0 3.058891 -1.569043 0.216065 + 10 8 0 3.464667 0.633712 -0.054174 + 11 6 0 0.195512 -1.114832 0.139104 + 12 1 0 -2.121668 -2.393889 1.139001 + 13 1 0 -2.141175 -2.517530 -0.625811 + 14 1 0 -3.234312 -1.373766 0.192726 + 15 1 0 -2.555868 0.916403 0.018836 + 16 1 0 -0.106060 3.603110 -0.206769 + 17 1 0 -1.609999 3.090839 -1.026137 + 18 1 0 -1.563761 3.216914 0.753652 + 19 1 0 1.479619 2.050885 -0.104926 + 20 1 0 2.422505 -2.333563 0.386152 + 21 1 0 4.049783 -1.758606 0.266514 + 22 1 0 0.467561 -2.167972 0.195811 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499379 0.000000 + 3 C 2.490479 1.380061 0.000000 + 4 N 3.783926 2.413318 1.399426 0.000000 + 5 C 4.928940 3.715813 2.440744 1.444730 0.000000 + 6 C 4.274091 2.774947 2.380446 1.348935 2.441116 + 7 C 3.836068 2.450253 2.784934 2.385422 3.714527 + 8 C 5.111266 3.842602 4.261107 3.697064 4.862837 + 9 N 5.291920 4.301290 5.062006 4.787099 6.066611 + 10 O 6.200228 4.836255 4.989919 4.118175 5.009036 + 11 C 2.521804 1.406016 2.411590 2.791431 4.235534 + 12 H 1.100427 2.150228 3.221624 4.428437 5.607559 + 13 H 1.100520 2.150095 3.219497 4.424833 5.606657 + 14 H 1.097277 2.161443 2.595885 3.993936 4.884060 + 15 H 2.752645 2.178782 1.087624 2.114759 2.574904 + 16 H 5.828830 4.498365 3.354458 2.086269 1.094582 + 17 H 5.092252 4.040892 2.733528 2.096619 1.100037 + 18 H 5.099080 4.042246 2.740768 2.097394 1.100238 + 19 H 5.361731 3.863009 3.350636 2.082451 2.615795 + 20 H 4.682692 3.926550 4.913852 4.923119 6.301337 + 21 H 6.277775 5.311063 6.046248 5.683069 6.897252 + 22 H 2.718869 2.158559 3.391754 3.880405 5.324292 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373422 0.000000 + 8 C 2.427631 1.479509 0.000000 + 9 N 3.634561 2.405924 1.354389 0.000000 + 10 O 2.769785 2.386258 1.235568 2.256061 0.000000 + 11 C 2.423875 1.444392 2.590832 2.900202 3.712430 + 12 H 4.782280 4.187193 5.324392 5.326384 6.465073 + 13 H 4.780295 4.187855 5.330015 5.352482 6.456203 + 14 H 4.777498 4.611683 5.984562 6.296275 6.997660 + 15 H 3.332737 3.869392 5.342631 6.143439 6.027610 + 16 H 2.527070 3.899931 4.774637 6.078393 4.646579 + 17 H 3.168345 4.354237 5.545012 6.712383 5.721400 + 18 H 3.155967 4.340204 5.522065 6.675574 5.710569 + 19 H 1.088889 2.144234 2.619494 3.962450 2.439543 + 20 H 3.959644 2.602856 2.083917 1.009162 3.175644 + 21 H 4.457935 3.332522 2.041435 1.010122 2.483623 + 22 H 3.424066 2.224801 2.883801 2.659721 4.110301 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.829329 0.000000 + 13 H 2.830682 1.769246 0.000000 + 14 H 3.440002 1.781591 1.781333 0.000000 + 15 H 3.422056 3.521553 3.518442 2.394869 0.000000 + 16 H 4.740205 6.468212 6.463708 5.891931 3.642918 + 17 H 4.722851 5.918773 5.647673 4.904765 2.591295 + 18 H 4.715584 5.651625 5.926227 4.917288 2.610858 + 19 H 3.424944 5.854284 5.852511 5.834207 4.193747 + 20 H 2.550655 4.606509 4.678150 5.740923 5.956626 + 21 H 3.909742 6.265111 6.300807 7.294627 7.131033 + 22 H 1.089188 2.764915 2.757309 3.786111 4.322708 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787629 0.000000 + 18 H 1.787861 1.784848 0.000000 + 19 H 2.221295 3.387605 3.370303 0.000000 + 20 H 6.479914 6.905055 6.843476 4.511494 0.000000 + 21 H 6.800222 7.564469 7.516979 4.610415 1.730007 + 22 H 5.813475 5.784851 5.782253 4.348960 1.971156 + 21 22 + 21 H 0.000000 + 22 H 3.606230 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.156986 2.467808 0.012270 + 2 6 0 -1.350404 1.203869 0.007641 + 3 6 0 -1.993322 -0.017238 -0.003420 + 4 7 0 -1.257565 -1.207639 -0.003012 + 5 6 0 -1.981251 -2.457859 -0.024760 + 6 6 0 0.090759 -1.167494 0.003237 + 7 6 0 0.791402 0.013744 0.011152 + 8 6 0 2.267121 -0.091932 0.005375 + 9 7 0 2.948744 1.077482 -0.041845 + 10 8 0 2.860141 -1.174973 0.049849 + 11 6 0 0.054619 1.256080 0.015720 + 12 1 0 -1.915223 3.085928 -0.865464 + 13 1 0 -1.927772 3.071133 0.903676 + 14 1 0 -3.234846 2.262497 0.003225 + 15 1 0 -3.075373 -0.127022 -0.009697 + 16 1 0 -1.274740 -3.293812 -0.013134 + 17 1 0 -2.639802 -2.531250 0.853309 + 18 1 0 -2.601527 -2.523487 -0.931112 + 19 1 0 0.612911 -2.123016 -0.000548 + 20 1 0 2.496845 1.973688 -0.146780 + 21 1 0 3.957629 1.049050 -0.082930 + 22 1 0 0.550889 2.225300 0.041379 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655987 0.8634496 0.5605882 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9697287290 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9498912876 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9503626717 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 9.02D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000023 -0.000020 0.000198 Ang= 0.02 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9409323. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1136. + Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1345 346. + Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1443. + Iteration 1 A^-1*A deviation from orthogonality is 5.48D-15 for 1152 1116. + Error on total polarization charges = 0.03898 + SCF Done: E(UPBE1PBE) = -495.324402049 A.U. after 14 cycles + NFock= 14 Conv=0.61D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000007863 0.000050417 -0.000059962 + 2 6 0.000023182 -0.000046993 0.000101789 + 3 6 -0.000013228 0.000007759 -0.000082199 + 4 7 -0.000000627 -0.000001278 0.000150074 + 5 6 -0.000039182 0.000165263 -0.000078097 + 6 6 0.000122681 -0.000078413 0.000048349 + 7 6 0.000095067 0.000083631 0.000104207 + 8 6 -0.000126075 0.000056265 -0.000261982 + 9 7 0.000106586 -0.000042448 0.000362080 + 10 8 0.000022154 0.000038771 0.000029163 + 11 6 -0.000100216 -0.000095037 -0.000293188 + 12 1 -0.000017751 -0.000014314 0.000015080 + 13 1 -0.000012982 -0.000013817 0.000001815 + 14 1 -0.000022372 0.000011333 -0.000008198 + 15 1 -0.000000967 -0.000005527 0.000017672 + 16 1 0.000034607 -0.000019807 0.000009629 + 17 1 0.000014710 -0.000030125 -0.000007389 + 18 1 0.000015912 -0.000048799 -0.000004260 + 19 1 0.000002413 0.000017798 -0.000002979 + 20 1 -0.000014654 -0.000010023 -0.000147507 + 21 1 -0.000084586 -0.000030676 -0.000085251 + 22 1 -0.000012533 0.000006021 0.000191154 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000362080 RMS 0.000091800 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000138202 RMS 0.000040441 + Search for a local minimum. + Step number 7 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 2 3 4 5 6 + 7 + DE= -1.55D-05 DEPred=-1.20D-05 R= 1.30D+00 + TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 1.4270D+00 8.9313D-02 + Trust test= 1.30D+00 RLast= 2.98D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 0 0 1 1 0 + Eigenvalues --- 0.00356 0.00931 0.01070 0.01271 0.01695 + Eigenvalues --- 0.01817 0.01955 0.02202 0.02278 0.02337 + Eigenvalues --- 0.02370 0.02416 0.02493 0.02545 0.05485 + Eigenvalues --- 0.07228 0.07426 0.07578 0.07617 0.15192 + Eigenvalues --- 0.15691 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16001 0.16010 0.16046 0.16344 0.16500 + Eigenvalues --- 0.20604 0.23459 0.23553 0.24757 0.24938 + Eigenvalues --- 0.25001 0.25856 0.28319 0.33736 0.34719 + Eigenvalues --- 0.34768 0.34930 0.35037 0.35124 0.35377 + Eigenvalues --- 0.35740 0.35869 0.36117 0.38337 0.38763 + Eigenvalues --- 0.42112 0.44433 0.45784 0.46371 0.47232 + Eigenvalues --- 0.50722 0.54220 0.56966 0.59955 0.97478 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 + RFO step: Lambda=-7.31282311D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.43097 -0.13417 -0.15324 -0.12353 -0.02003 + Iteration 1 RMS(Cart)= 0.00560123 RMS(Int)= 0.00002385 + Iteration 2 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000919 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000919 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83342 0.00001 -0.00015 0.00014 -0.00001 2.83341 + R2 2.07951 0.00003 -0.00023 0.00020 -0.00003 2.07948 + R3 2.07968 0.00001 -0.00021 0.00015 -0.00006 2.07962 + R4 2.07355 0.00002 -0.00023 0.00018 -0.00005 2.07351 + R5 2.60794 0.00003 0.00177 -0.00087 0.00091 2.60884 + R6 2.65699 -0.00002 -0.00153 0.00060 -0.00094 2.65605 + R7 2.64453 0.00004 -0.00100 0.00074 -0.00027 2.64426 + R8 2.05531 -0.00000 -0.00016 0.00006 -0.00010 2.05521 + R9 2.73014 0.00006 0.00090 -0.00032 0.00057 2.73072 + R10 2.54912 0.00004 -0.00282 0.00140 -0.00142 2.54770 + R11 2.06846 0.00001 -0.00021 0.00014 -0.00007 2.06839 + R12 2.07877 -0.00000 -0.00017 0.00009 -0.00008 2.07869 + R13 2.07915 -0.00002 -0.00014 0.00003 -0.00011 2.07904 + R14 2.59539 -0.00007 0.00153 -0.00098 0.00056 2.59595 + R15 2.05770 0.00001 -0.00003 0.00008 0.00005 2.05776 + R16 2.79587 -0.00009 -0.00094 0.00004 -0.00090 2.79497 + R17 2.72951 0.00013 -0.00088 0.00098 0.00010 2.72961 + R18 2.55942 0.00007 -0.00023 0.00037 0.00014 2.55957 + R19 2.33489 0.00005 -0.00009 0.00021 0.00012 2.33501 + R20 1.90704 -0.00002 0.00019 -0.00019 -0.00000 1.90704 + R21 1.90885 -0.00008 0.00019 -0.00026 -0.00008 1.90878 + R22 2.05827 0.00000 0.00034 -0.00023 0.00011 2.05838 + A1 1.93142 0.00001 -0.00028 0.00023 -0.00005 1.93137 + A2 1.93114 0.00002 -0.00031 0.00032 0.00001 1.93115 + A3 1.95053 0.00000 -0.00025 0.00012 -0.00013 1.95039 + A4 1.86750 -0.00002 0.00043 -0.00032 0.00011 1.86761 + A5 1.89056 -0.00001 0.00022 -0.00019 0.00003 1.89058 + A6 1.89004 -0.00001 0.00025 -0.00019 0.00006 1.89009 + A7 2.08898 -0.00003 -0.00009 -0.00017 -0.00026 2.08871 + A8 2.10162 0.00004 0.00085 -0.00030 0.00054 2.10216 + A9 2.09259 -0.00002 -0.00075 0.00047 -0.00028 2.09231 + A10 2.10334 0.00002 -0.00099 0.00048 -0.00051 2.10283 + A11 2.15656 -0.00003 -0.00037 0.00030 -0.00007 2.15649 + A12 2.02328 0.00000 0.00135 -0.00078 0.00057 2.02386 + A13 2.06320 -0.00000 -0.00092 0.00040 -0.00051 2.06269 + A14 2.09463 -0.00000 0.00157 -0.00086 0.00070 2.09534 + A15 2.12529 0.00001 -0.00064 0.00047 -0.00017 2.12511 + A16 1.91497 -0.00002 0.00007 -0.00014 -0.00007 1.91489 + A17 1.92367 -0.00003 -0.00052 0.00005 -0.00046 1.92321 + A18 1.92455 -0.00006 -0.00016 -0.00031 -0.00047 1.92408 + A19 1.90390 0.00004 0.00024 0.00016 0.00040 1.90430 + A20 1.90401 0.00004 0.00036 0.00007 0.00043 1.90444 + A21 1.89238 0.00004 0.00001 0.00018 0.00020 1.89258 + A22 2.13594 -0.00002 -0.00011 0.00019 0.00008 2.13602 + A23 2.04112 -0.00001 0.00252 -0.00158 0.00093 2.04206 + A24 2.10612 0.00003 -0.00240 0.00139 -0.00101 2.10511 + A25 2.03463 -0.00008 0.00110 -0.00088 0.00021 2.03484 + A26 2.07094 0.00003 -0.00125 0.00057 -0.00068 2.07026 + A27 2.17759 0.00005 0.00019 0.00030 0.00048 2.17808 + A28 2.02689 -0.00003 -0.00115 0.00105 -0.00014 2.02675 + A29 2.14266 -0.00000 0.00061 -0.00043 0.00014 2.14280 + A30 2.11361 0.00003 0.00066 -0.00062 0.00000 2.11361 + A31 2.14724 -0.00002 0.00163 -0.00064 0.00096 2.14820 + A32 2.07119 0.00004 -0.00144 0.00125 -0.00022 2.07097 + A33 2.05784 -0.00000 0.00049 -0.00012 0.00034 2.05818 + A34 2.06892 -0.00002 0.00153 -0.00085 0.00068 2.06960 + A35 2.08116 -0.00000 -0.00027 0.00000 -0.00029 2.08086 + A36 2.13297 0.00002 -0.00115 0.00086 -0.00031 2.13266 + D1 -2.11121 -0.00000 0.00176 -0.00075 0.00101 -2.11020 + D2 1.03139 0.00001 -0.00028 0.00111 0.00083 1.03222 + D3 2.10507 -0.00000 0.00160 -0.00070 0.00091 2.10598 + D4 -1.03551 0.00001 -0.00044 0.00117 0.00072 -1.03479 + D5 -0.00264 -0.00000 0.00167 -0.00075 0.00092 -0.00172 + D6 3.13996 0.00001 -0.00038 0.00111 0.00073 3.14069 + D7 -3.13755 -0.00002 -0.00027 -0.00041 -0.00069 -3.13823 + D8 0.00059 0.00001 -0.00120 0.00097 -0.00023 0.00036 + D9 0.00304 -0.00003 0.00177 -0.00227 -0.00051 0.00254 + D10 3.14118 -0.00001 0.00084 -0.00089 -0.00005 3.14114 + D11 3.14136 0.00000 0.00193 -0.00091 0.00102 -3.14080 + D12 0.01683 -0.00008 -0.00336 -0.00190 -0.00527 0.01156 + D13 0.00078 0.00002 -0.00013 0.00096 0.00083 0.00161 + D14 -3.12375 -0.00006 -0.00542 -0.00003 -0.00545 -3.12920 + D15 -3.13383 -0.00001 -0.00301 0.00094 -0.00207 -3.13590 + D16 -0.00429 0.00002 -0.00239 0.00209 -0.00030 -0.00459 + D17 0.01097 -0.00003 -0.00215 -0.00034 -0.00249 0.00847 + D18 3.14050 -0.00000 -0.00153 0.00080 -0.00072 3.13978 + D19 -3.13332 0.00001 -0.00026 0.00026 -0.00000 -3.13332 + D20 -1.03642 0.00002 -0.00024 0.00039 0.00015 -1.03627 + D21 1.05228 0.00001 -0.00065 0.00046 -0.00019 1.05209 + D22 0.02056 -0.00003 -0.00092 -0.00090 -0.00181 0.01874 + D23 2.11746 -0.00001 -0.00089 -0.00077 -0.00166 2.11580 + D24 -2.07703 -0.00003 -0.00131 -0.00070 -0.00200 -2.07903 + D25 0.00155 0.00001 0.00131 -0.00054 0.00077 0.00232 + D26 -3.13768 -0.00002 0.00083 -0.00110 -0.00027 -3.13795 + D27 3.13064 0.00004 0.00196 0.00064 0.00260 3.13324 + D28 -0.00858 0.00001 0.00147 0.00009 0.00157 -0.00702 + D29 -3.13251 -0.00003 -0.00350 0.00082 -0.00268 -3.13519 + D30 0.00229 -0.00002 0.00033 -0.00075 -0.00042 0.00187 + D31 0.00663 -0.00000 -0.00299 0.00139 -0.00160 0.00502 + D32 3.14142 0.00001 0.00084 -0.00018 0.00066 -3.14110 + D33 3.09627 0.00000 0.00908 -0.00047 0.00861 3.10488 + D34 -0.05373 0.00004 0.00913 -0.00008 0.00906 -0.04467 + D35 -0.03807 -0.00001 0.00500 0.00120 0.00620 -0.03187 + D36 3.09512 0.00003 0.00506 0.00160 0.00665 3.10177 + D37 -0.00342 0.00001 -0.00092 0.00053 -0.00039 -0.00381 + D38 3.12058 0.00009 0.00455 0.00155 0.00609 3.12667 + D39 3.13077 0.00002 0.00325 -0.00118 0.00207 3.13285 + D40 -0.02841 0.00010 0.00873 -0.00017 0.00855 -0.01986 + D41 -0.08883 0.00014 0.00681 0.00157 0.00838 -0.08046 + D42 -3.10152 -0.00006 0.00084 -0.00291 -0.00207 -3.10358 + D43 3.06102 0.00010 0.00675 0.00118 0.00793 3.06895 + D44 0.04833 -0.00009 0.00078 -0.00329 -0.00251 0.04582 + Item Value Threshold Converged? + Maximum Force 0.000138 0.000450 YES + RMS Force 0.000040 0.000300 YES + Maximum Displacement 0.035501 0.001800 NO + RMS Displacement 0.005601 0.001200 NO + Predicted change in Energy=-3.376919D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227505 -1.809627 0.213513 + 2 6 0 -1.163749 -0.756420 0.128054 + 3 6 0 -1.524123 0.572923 0.033881 + 4 7 0 -0.545440 1.569418 -0.050812 + 5 6 0 -0.978229 2.945210 -0.140325 + 6 6 0 0.760768 1.235962 -0.035542 + 7 6 0 1.186529 -0.066696 0.058835 + 8 6 0 2.649191 -0.285702 0.072866 + 9 7 0 3.058730 -1.569395 0.210643 + 10 8 0 3.464590 0.635573 -0.041871 + 11 6 0 0.195413 -1.114146 0.142248 + 12 1 0 -2.123184 -2.392432 1.141069 + 13 1 0 -2.139801 -2.518551 -0.623629 + 14 1 0 -3.234131 -1.373526 0.191521 + 15 1 0 -2.555902 0.916390 0.017425 + 16 1 0 -0.106022 3.602989 -0.208250 + 17 1 0 -1.607293 3.088139 -1.031301 + 18 1 0 -1.566675 3.217719 0.748417 + 19 1 0 1.479878 2.051062 -0.100618 + 20 1 0 2.422390 -2.336803 0.367366 + 21 1 0 4.049654 -1.759229 0.258571 + 22 1 0 0.467610 -2.166957 0.205139 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499374 0.000000 + 3 C 2.490694 1.380540 0.000000 + 4 N 3.783801 2.413260 1.399284 0.000000 + 5 C 4.928931 3.715980 2.440511 1.445034 0.000000 + 6 C 4.274039 2.774908 2.380161 1.348186 2.440619 + 7 C 3.836322 2.450371 2.785206 2.385080 3.714488 + 8 C 5.111192 3.842282 4.260904 3.696272 4.862347 + 9 N 5.291692 4.300822 5.061947 4.786496 6.066455 + 10 O 6.200336 4.836119 4.989682 4.117340 5.008270 + 11 C 2.521766 1.405521 2.411379 2.790636 4.235050 + 12 H 1.100411 2.150174 3.221501 4.427879 5.607433 + 13 H 1.100488 2.150072 3.220030 4.425110 5.606738 + 14 H 1.097252 2.161326 2.595696 3.993583 4.883717 + 15 H 2.752718 2.179134 1.087570 2.114961 2.574888 + 16 H 5.828805 4.498481 3.354241 2.086452 1.094546 + 17 H 5.091398 4.039984 2.732735 2.096522 1.099995 + 18 H 5.098727 4.042398 2.739948 2.097280 1.100178 + 19 H 5.361743 3.863032 3.350673 2.082396 2.615984 + 20 H 4.682212 3.926229 4.914538 4.923561 6.302509 + 21 H 6.277523 5.310577 6.046190 5.682473 6.897135 + 22 H 2.718713 2.157982 3.391647 3.879726 5.323912 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373717 0.000000 + 8 C 2.427623 1.479033 0.000000 + 9 N 3.634730 2.405470 1.354464 0.000000 + 10 O 2.769686 2.385977 1.235633 2.256184 0.000000 + 11 C 2.423684 1.444445 2.590783 2.900089 3.712538 + 12 H 4.781928 4.187419 5.324934 5.328725 6.464625 + 13 H 4.780744 4.188296 5.329649 5.349919 6.457255 + 14 H 4.777049 4.611686 5.984222 6.295937 6.997415 + 15 H 3.332451 3.869621 5.342386 6.143334 6.027330 + 16 H 2.526652 3.899821 4.774111 6.078213 4.645698 + 17 H 3.166987 4.352795 5.542530 6.708712 5.719970 + 18 H 3.155779 4.340857 5.523029 6.678325 5.710137 + 19 H 1.088918 2.143917 2.618750 3.961990 2.438472 + 20 H 3.960805 2.603062 2.084511 1.009161 3.176267 + 21 H 4.458077 3.331974 2.041340 1.010082 2.483474 + 22 H 3.423992 2.224712 2.883732 2.659137 4.110605 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.829761 0.000000 + 13 H 2.830573 1.769277 0.000000 + 14 H 3.439691 1.781576 1.781322 0.000000 + 15 H 3.421752 3.521097 3.518936 2.394581 0.000000 + 16 H 4.739733 6.467972 6.463903 5.891568 3.642891 + 17 H 4.720822 5.917938 5.646657 4.903912 2.591559 + 18 H 4.715660 5.651342 5.925856 4.916307 2.609413 + 19 H 3.424526 5.853929 5.852947 5.833955 4.193917 + 20 H 2.550490 4.611285 4.672119 5.740649 5.957274 + 21 H 3.909583 6.267669 6.297952 7.294298 7.130951 + 22 H 1.089246 2.763877 2.758454 3.785843 4.322487 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787819 0.000000 + 18 H 1.788058 1.784891 0.000000 + 19 H 2.221518 3.387082 3.370970 0.000000 + 20 H 6.481152 6.901059 6.849128 4.512283 0.000000 + 21 H 6.800070 7.560543 7.520181 4.609890 1.730149 + 22 H 5.813107 5.783601 5.781712 4.348547 1.968840 + 21 22 + 21 H 0.000000 + 22 H 3.605570 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157315 2.467593 0.010258 + 2 6 0 -1.350307 1.203929 0.006502 + 3 6 0 -1.993358 -0.017663 -0.003030 + 4 7 0 -1.256973 -1.207508 -0.002615 + 5 6 0 -1.980771 -2.458081 -0.020094 + 6 6 0 0.090613 -1.167536 0.001779 + 7 6 0 0.791645 0.013821 0.008654 + 8 6 0 2.266894 -0.091827 0.004405 + 9 7 0 2.948487 1.078033 -0.033401 + 10 8 0 2.860003 -1.175168 0.041575 + 11 6 0 0.054237 1.255846 0.013616 + 12 1 0 -1.916903 3.084391 -0.868757 + 13 1 0 -1.927209 3.072311 0.900449 + 14 1 0 -3.235063 2.261761 0.002877 + 15 1 0 -3.075358 -0.127461 -0.008461 + 16 1 0 -1.274125 -3.293880 -0.009015 + 17 1 0 -2.636735 -2.529445 0.860023 + 18 1 0 -2.603581 -2.524800 -0.924554 + 19 1 0 0.613554 -2.122661 -0.001645 + 20 1 0 2.497024 1.975862 -0.125543 + 21 1 0 3.957463 1.049800 -0.071297 + 22 1 0 0.550485 2.225291 0.032888 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5656864 0.8636071 0.5606226 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9982299623 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9783917317 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9788636066 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.98D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000024 -0.000019 -0.000057 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9398700. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1317. + Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1114 468. + Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1317. + Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1115 1113. + Error on total polarization charges = 0.03898 + SCF Done: E(UPBE1PBE) = -495.324406211 A.U. after 13 cycles + NFock= 13 Conv=0.96D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7681, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000041342 0.000053111 -0.000053457 + 2 6 -0.000187452 0.000318977 0.000054644 + 3 6 0.000024054 -0.000400229 -0.000058242 + 4 7 -0.000402349 0.000454829 0.000123697 + 5 6 -0.000005224 -0.000018965 -0.000040043 + 6 6 0.000671330 -0.000444398 0.000006712 + 7 6 -0.000155943 0.000346011 0.000014626 + 8 6 -0.000114664 -0.000069787 -0.000202007 + 9 7 0.000214103 0.000027874 0.000349036 + 10 8 0.000063697 0.000030038 0.000043724 + 11 6 0.000078895 -0.000342580 -0.000128501 + 12 1 -0.000023011 -0.000025149 0.000021962 + 13 1 -0.000015889 -0.000023594 -0.000002736 + 14 1 -0.000035086 0.000008164 -0.000001912 + 15 1 -0.000005375 0.000038556 0.000004043 + 16 1 0.000033504 -0.000000416 0.000010134 + 17 1 0.000011127 0.000001806 -0.000017423 + 18 1 0.000008949 -0.000009331 0.000001985 + 19 1 -0.000074387 0.000070379 -0.000005177 + 20 1 -0.000015056 0.000026444 -0.000139214 + 21 1 -0.000074256 -0.000069758 -0.000097879 + 22 1 -0.000038310 0.000028018 0.000116028 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000671330 RMS 0.000171349 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000462234 RMS 0.000076194 + Search for a local minimum. + Step number 8 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 + DE= -4.16D-06 DEPred=-3.38D-06 R= 1.23D+00 + TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.4270D+00 7.4426D-02 + Trust test= 1.23D+00 RLast= 2.48D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00255 0.00848 0.00962 0.01108 0.01697 + Eigenvalues --- 0.01785 0.01960 0.02204 0.02275 0.02332 + Eigenvalues --- 0.02369 0.02417 0.02491 0.02585 0.05464 + Eigenvalues --- 0.07229 0.07427 0.07596 0.07619 0.15156 + Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16001 + Eigenvalues --- 0.16003 0.16017 0.16061 0.16354 0.17025 + Eigenvalues --- 0.20966 0.23545 0.24606 0.24788 0.24997 + Eigenvalues --- 0.25144 0.26264 0.28290 0.33746 0.34720 + Eigenvalues --- 0.34773 0.34930 0.35032 0.35123 0.35374 + Eigenvalues --- 0.35756 0.35881 0.36127 0.38390 0.39181 + Eigenvalues --- 0.42426 0.44828 0.45894 0.46399 0.47764 + Eigenvalues --- 0.50841 0.54223 0.57580 0.68781 0.97859 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 + RFO step: Lambda=-6.75115583D-06. + DidBck=F Rises=F RFO-DIIS coefs: 2.41550 -1.42199 0.06139 -0.03942 -0.02749 + RFO-DIIS coefs: 0.01201 + Iteration 1 RMS(Cart)= 0.00790325 RMS(Int)= 0.00004959 + Iteration 2 RMS(Cart)= 0.00006005 RMS(Int)= 0.00001287 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83341 0.00001 -0.00006 0.00003 -0.00003 2.83338 + R2 2.07948 0.00004 -0.00007 0.00011 0.00004 2.07952 + R3 2.07962 0.00002 -0.00011 0.00009 -0.00003 2.07959 + R4 2.07351 0.00003 -0.00010 0.00009 -0.00000 2.07350 + R5 2.60884 -0.00018 0.00141 -0.00077 0.00064 2.60948 + R6 2.65605 0.00018 -0.00135 0.00072 -0.00062 2.65543 + R7 2.64426 0.00015 -0.00055 0.00037 -0.00018 2.64408 + R8 2.05521 0.00002 -0.00015 0.00009 -0.00006 2.05515 + R9 2.73072 -0.00004 0.00088 -0.00032 0.00056 2.73127 + R10 2.54770 0.00046 -0.00214 0.00132 -0.00082 2.54688 + R11 2.06839 0.00002 -0.00012 0.00007 -0.00005 2.06834 + R12 2.07869 0.00001 -0.00013 0.00008 -0.00005 2.07864 + R13 2.07904 -0.00000 -0.00017 0.00008 -0.00010 2.07894 + R14 2.59595 -0.00019 0.00092 -0.00056 0.00036 2.59631 + R15 2.05776 0.00000 0.00006 -0.00002 0.00004 2.05780 + R16 2.79497 0.00009 -0.00130 0.00087 -0.00043 2.79453 + R17 2.72961 0.00021 -0.00011 0.00039 0.00028 2.72989 + R18 2.55957 0.00004 0.00011 0.00001 0.00012 2.55969 + R19 2.33501 0.00007 0.00009 0.00002 0.00011 2.33512 + R20 1.90704 -0.00004 0.00006 -0.00011 -0.00005 1.90698 + R21 1.90878 -0.00006 -0.00009 -0.00002 -0.00011 1.90867 + R22 2.05838 -0.00003 0.00021 -0.00014 0.00008 2.05845 + A1 1.93137 0.00002 -0.00010 0.00012 0.00002 1.93139 + A2 1.93115 0.00002 -0.00003 0.00012 0.00010 1.93124 + A3 1.95039 0.00001 -0.00021 0.00010 -0.00010 1.95029 + A4 1.86761 -0.00003 0.00018 -0.00018 -0.00000 1.86761 + A5 1.89058 -0.00002 0.00007 -0.00013 -0.00007 1.89052 + A6 1.89009 -0.00001 0.00011 -0.00006 0.00005 1.89015 + A7 2.08871 -0.00003 -0.00031 -0.00000 -0.00032 2.08840 + A8 2.10216 -0.00004 0.00083 -0.00038 0.00045 2.10261 + A9 2.09231 0.00007 -0.00052 0.00038 -0.00013 2.09218 + A10 2.10283 0.00007 -0.00072 0.00040 -0.00032 2.10252 + A11 2.15649 -0.00001 -0.00024 0.00015 -0.00009 2.15641 + A12 2.02386 -0.00006 0.00096 -0.00055 0.00041 2.02426 + A13 2.06269 0.00006 -0.00075 0.00040 -0.00035 2.06234 + A14 2.09534 -0.00012 0.00111 -0.00070 0.00041 2.09575 + A15 2.12511 0.00005 -0.00034 0.00030 -0.00004 2.12507 + A16 1.91489 -0.00002 -0.00011 -0.00009 -0.00020 1.91470 + A17 1.92321 -0.00000 -0.00068 0.00025 -0.00043 1.92278 + A18 1.92408 -0.00002 -0.00065 0.00026 -0.00039 1.92369 + A19 1.90430 0.00001 0.00057 -0.00017 0.00040 1.90471 + A20 1.90444 0.00001 0.00062 -0.00021 0.00041 1.90486 + A21 1.89258 0.00001 0.00027 -0.00005 0.00023 1.89280 + A22 2.13602 -0.00001 -0.00001 0.00014 0.00013 2.13615 + A23 2.04206 -0.00011 0.00160 -0.00114 0.00046 2.04252 + A24 2.10511 0.00012 -0.00159 0.00100 -0.00059 2.10452 + A25 2.03484 -0.00011 0.00046 -0.00044 0.00001 2.03485 + A26 2.07026 0.00006 -0.00092 0.00041 -0.00050 2.06975 + A27 2.17808 0.00004 0.00048 0.00002 0.00050 2.17858 + A28 2.02675 0.00009 -0.00066 0.00084 0.00016 2.02691 + A29 2.14280 -0.00002 0.00033 -0.00019 0.00012 2.14292 + A30 2.11361 -0.00007 0.00037 -0.00064 -0.00028 2.11333 + A31 2.14820 -0.00007 0.00139 -0.00058 0.00074 2.14893 + A32 2.07097 0.00010 -0.00041 0.00095 0.00047 2.07143 + A33 2.05818 -0.00001 0.00057 -0.00002 0.00048 2.05866 + A34 2.06960 -0.00008 0.00105 -0.00063 0.00041 2.07002 + A35 2.08086 0.00001 -0.00029 0.00010 -0.00021 2.08065 + A36 2.13266 0.00007 -0.00064 0.00052 -0.00015 2.13251 + D1 -2.11020 -0.00000 0.00154 -0.00013 0.00141 -2.10878 + D2 1.03222 0.00001 0.00108 0.00001 0.00108 1.03330 + D3 2.10598 0.00000 0.00141 -0.00006 0.00134 2.10732 + D4 -1.03479 0.00001 0.00094 0.00007 0.00101 -1.03378 + D5 -0.00172 -0.00000 0.00142 -0.00015 0.00128 -0.00045 + D6 3.14069 0.00001 0.00095 -0.00001 0.00094 -3.14155 + D7 -3.13823 -0.00002 -0.00101 -0.00028 -0.00129 -3.13953 + D8 0.00036 0.00001 -0.00041 0.00028 -0.00013 0.00024 + D9 0.00254 -0.00003 -0.00054 -0.00042 -0.00096 0.00158 + D10 3.14114 -0.00000 0.00006 0.00015 0.00021 3.14134 + D11 -3.14080 -0.00000 0.00155 -0.00069 0.00086 -3.13994 + D12 0.01156 -0.00005 -0.00759 0.00032 -0.00727 0.00429 + D13 0.00161 0.00000 0.00108 -0.00055 0.00053 0.00214 + D14 -3.12920 -0.00004 -0.00806 0.00045 -0.00761 -3.13681 + D15 -3.13590 0.00000 -0.00311 0.00078 -0.00234 -3.13823 + D16 -0.00459 0.00003 -0.00056 0.00128 0.00072 -0.00387 + D17 0.00847 -0.00002 -0.00366 0.00025 -0.00341 0.00506 + D18 3.13978 0.00001 -0.00112 0.00075 -0.00036 3.13942 + D19 -3.13332 0.00000 0.00003 -0.00007 -0.00004 -3.13336 + D20 -1.03627 0.00001 0.00024 -0.00018 0.00006 -1.03621 + D21 1.05209 0.00001 -0.00027 0.00009 -0.00018 1.05191 + D22 0.01874 -0.00002 -0.00258 -0.00058 -0.00315 0.01559 + D23 2.11580 -0.00002 -0.00237 -0.00069 -0.00305 2.11275 + D24 -2.07903 -0.00002 -0.00287 -0.00042 -0.00329 -2.08232 + D25 0.00232 -0.00001 0.00112 -0.00115 -0.00003 0.00229 + D26 -3.13795 -0.00002 -0.00040 -0.00049 -0.00089 -3.13883 + D27 3.13324 0.00002 0.00375 -0.00062 0.00313 3.13638 + D28 -0.00702 0.00001 0.00224 0.00004 0.00228 -0.00474 + D29 -3.13519 -0.00001 -0.00403 0.00114 -0.00289 -3.13808 + D30 0.00187 -0.00001 -0.00054 0.00016 -0.00039 0.00148 + D31 0.00502 -0.00000 -0.00246 0.00046 -0.00200 0.00302 + D32 -3.14110 -0.00000 0.00103 -0.00053 0.00050 -3.14060 + D33 3.10488 0.00000 0.01191 -0.00023 0.01168 3.11655 + D34 -0.04467 0.00004 0.01277 -0.00007 0.01270 -0.03196 + D35 -0.03187 0.00000 0.00818 0.00082 0.00900 -0.02287 + D36 3.10177 0.00004 0.00905 0.00098 0.01003 3.11180 + D37 -0.00381 0.00001 -0.00056 0.00069 0.00013 -0.00368 + D38 3.12667 0.00006 0.00887 -0.00034 0.00853 3.13520 + D39 3.13285 0.00001 0.00324 -0.00038 0.00286 3.13571 + D40 -0.01986 0.00006 0.01267 -0.00141 0.01126 -0.00860 + D41 -0.08046 0.00013 0.01222 0.00117 0.01339 -0.06707 + D42 -3.10358 -0.00007 -0.00279 -0.00229 -0.00508 -3.10867 + D43 3.06895 0.00009 0.01136 0.00101 0.01238 3.08133 + D44 0.04582 -0.00011 -0.00364 -0.00245 -0.00609 0.03972 + Item Value Threshold Converged? + Maximum Force 0.000462 0.000450 NO + RMS Force 0.000076 0.000300 YES + Maximum Displacement 0.050324 0.001800 NO + RMS Displacement 0.007903 0.001200 NO + Predicted change in Energy=-3.340843D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227693 -1.809354 0.214956 + 2 6 0 -1.163657 -0.756415 0.129940 + 3 6 0 -1.524195 0.573078 0.033563 + 4 7 0 -0.545283 1.569377 -0.049200 + 5 6 0 -0.978335 2.945033 -0.144123 + 6 6 0 0.760569 1.236441 -0.030791 + 7 6 0 1.186746 -0.066171 0.065097 + 8 6 0 2.649237 -0.284791 0.078757 + 9 7 0 3.059273 -1.569686 0.203890 + 10 8 0 3.464625 0.637939 -0.024415 + 11 6 0 0.195272 -1.113598 0.147112 + 12 1 0 -2.125846 -2.390135 1.144081 + 13 1 0 -2.137985 -2.520137 -0.620375 + 14 1 0 -3.234181 -1.373130 0.189507 + 15 1 0 -2.556007 0.916241 0.014944 + 16 1 0 -0.105999 3.602834 -0.209721 + 17 1 0 -1.603429 3.084980 -1.038327 + 18 1 0 -1.570962 3.219047 0.741307 + 19 1 0 1.479962 2.051364 -0.095342 + 20 1 0 2.422863 -2.340791 0.340736 + 21 1 0 4.050215 -1.760356 0.246676 + 22 1 0 0.467509 -2.165869 0.218926 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499360 0.000000 + 3 C 2.490742 1.380879 0.000000 + 4 N 3.783662 2.413251 1.399189 0.000000 + 5 C 4.928897 3.716203 2.440431 1.445328 0.000000 + 6 C 4.273988 2.774879 2.379987 1.347751 2.440474 + 7 C 3.836605 2.450518 2.785469 2.384954 3.714660 + 8 C 5.111486 3.842292 4.260928 3.695844 4.862171 + 9 N 5.292407 4.301165 5.062472 4.786501 6.066801 + 10 O 6.200728 4.836222 4.989578 4.116741 5.007685 + 11 C 2.521793 1.405192 2.411293 2.790217 4.234932 + 12 H 1.100433 2.150194 3.221159 4.427170 5.607162 + 13 H 1.100472 2.150117 3.220614 4.425727 5.607110 + 14 H 1.097250 2.161239 2.595399 3.993181 4.883306 + 15 H 2.752574 2.179367 1.087540 2.115115 2.574946 + 16 H 5.828697 4.498562 3.354085 2.086549 1.094521 + 17 H 5.090671 4.039128 2.732193 2.096449 1.099967 + 18 H 5.098348 4.042766 2.739387 2.097220 1.100126 + 19 H 5.361728 3.863042 3.350657 2.082320 2.616151 + 20 H 4.682512 3.926552 4.915715 4.924567 6.304219 + 21 H 6.278179 5.310931 6.046848 5.682716 6.897805 + 22 H 2.718682 2.157587 3.391618 3.879394 5.323869 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373907 0.000000 + 8 C 2.427594 1.478803 0.000000 + 9 N 3.635033 2.405447 1.354527 0.000000 + 10 O 2.769506 2.385899 1.235691 2.256112 0.000000 + 11 C 2.423612 1.444593 2.591049 2.900645 3.712946 + 12 H 4.781608 4.187873 5.326238 5.333156 6.464363 + 13 H 4.781329 4.188754 5.329451 5.347360 6.458936 + 14 H 4.776654 4.611747 5.984258 6.296539 6.997440 + 15 H 3.332311 3.869864 5.342388 6.143851 6.027189 + 16 H 2.526414 3.899784 4.773695 6.078238 4.644814 + 17 H 3.165550 4.351135 5.539711 6.704462 5.718496 + 18 H 3.156405 4.342220 5.525027 6.682803 5.710130 + 19 H 1.088941 2.143752 2.618231 3.961789 2.437559 + 20 H 3.962051 2.603432 2.084950 1.009132 3.176702 + 21 H 4.458649 3.332069 2.041624 1.010025 2.483591 + 22 H 3.424027 2.224791 2.884101 2.659493 4.111357 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830386 0.000000 + 13 H 2.830456 1.769281 0.000000 + 14 H 3.439521 1.781549 1.781342 0.000000 + 15 H 3.421586 3.520243 3.519527 2.394078 0.000000 + 16 H 4.739496 6.467475 6.464393 5.891105 3.642910 + 17 H 4.718967 5.917154 5.646040 4.903231 2.592337 + 18 H 4.716403 5.650933 5.925700 4.915167 2.607840 + 19 H 3.424353 5.853626 5.853531 5.833647 4.194009 + 20 H 2.550619 4.619368 4.664466 5.741201 5.958485 + 21 H 3.910088 6.272614 6.294669 7.294904 7.131622 + 22 H 1.089286 2.762553 2.760168 3.785737 4.322344 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.788032 0.000000 + 18 H 1.788257 1.784972 0.000000 + 19 H 2.221578 3.385983 3.372180 0.000000 + 20 H 6.482656 6.895784 6.857324 4.513342 0.000000 + 21 H 6.800457 7.555938 7.525738 4.610031 1.730325 + 22 H 5.812966 5.782809 5.781484 4.348434 1.966939 + 21 22 + 21 H 0.000000 + 22 H 3.605689 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.158007 2.467232 0.007454 + 2 6 0 -1.350418 1.203953 0.004934 + 3 6 0 -1.993448 -0.018049 -0.002160 + 4 7 0 -1.256545 -1.207462 -0.002117 + 5 6 0 -1.980385 -2.458417 -0.013995 + 6 6 0 0.090609 -1.167413 0.000358 + 7 6 0 0.791825 0.014065 0.005553 + 8 6 0 2.266841 -0.091671 0.003118 + 9 7 0 2.948828 1.078371 -0.022169 + 10 8 0 2.859946 -1.175386 0.029972 + 11 6 0 0.053803 1.255899 0.010332 + 12 1 0 -1.919714 3.082149 -0.873481 + 13 1 0 -1.926476 3.074133 0.895769 + 14 1 0 -3.235646 2.260770 0.002632 + 15 1 0 -3.075415 -0.127924 -0.006361 + 16 1 0 -1.273439 -3.293941 -0.003979 + 17 1 0 -2.632689 -2.527502 0.868985 + 18 1 0 -2.606776 -2.526701 -0.915798 + 19 1 0 0.614057 -2.122289 -0.002406 + 20 1 0 2.497757 1.978115 -0.095265 + 21 1 0 3.957976 1.050713 -0.053897 + 22 1 0 0.549886 2.225612 0.020454 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5657815 0.8635933 0.5605826 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9987535078 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9789155269 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9793885486 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.94D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000034 -0.000028 -0.000064 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7681 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9409323. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 193. + Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1255 317. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1494. + Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1116 1114. + Error on total polarization charges = 0.03897 + SCF Done: E(UPBE1PBE) = -495.324410800 A.U. after 13 cycles + NFock= 13 Conv=0.65D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000051603 0.000024860 -0.000034266 + 2 6 -0.000330193 0.000575937 0.000009066 + 3 6 0.000059402 -0.000665058 -0.000019865 + 4 7 -0.000646202 0.000746435 0.000057190 + 5 6 0.000054818 -0.000219627 -0.000000308 + 6 6 0.000976925 -0.000637835 -0.000010356 + 7 6 -0.000317171 0.000465644 -0.000062437 + 8 6 -0.000027979 -0.000193050 -0.000124798 + 9 7 0.000158914 0.000104512 0.000310334 + 10 8 0.000055074 0.000048708 0.000035857 + 11 6 0.000242335 -0.000450952 0.000071770 + 12 1 -0.000022327 -0.000020392 0.000016798 + 13 1 -0.000016544 -0.000020538 -0.000002990 + 14 1 -0.000033346 0.000002884 0.000003776 + 15 1 -0.000003433 0.000066777 -0.000014243 + 16 1 0.000022786 0.000025799 0.000010400 + 17 1 0.000008742 0.000037365 -0.000023587 + 18 1 0.000005184 0.000023199 0.000003907 + 19 1 -0.000116810 0.000093345 -0.000007099 + 20 1 -0.000033594 0.000027984 -0.000125670 + 21 1 -0.000058133 -0.000067467 -0.000095684 + 22 1 -0.000030052 0.000031471 0.000002204 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000976925 RMS 0.000250277 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000677326 RMS 0.000104858 + Search for a local minimum. + Step number 9 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 + DE= -4.59D-06 DEPred=-3.34D-06 R= 1.37D+00 + TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.4270D+00 1.0767D-01 + Trust test= 1.37D+00 RLast= 3.59D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00191 0.00705 0.00947 0.01106 0.01698 + Eigenvalues --- 0.01765 0.01957 0.02204 0.02286 0.02343 + Eigenvalues --- 0.02367 0.02417 0.02496 0.02650 0.05445 + Eigenvalues --- 0.07230 0.07426 0.07606 0.07622 0.15101 + Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16003 0.16043 0.16069 0.16331 0.16828 + Eigenvalues --- 0.21197 0.23548 0.24364 0.24793 0.24999 + Eigenvalues --- 0.25241 0.26419 0.28382 0.33759 0.34720 + Eigenvalues --- 0.34781 0.34929 0.35028 0.35128 0.35380 + Eigenvalues --- 0.35763 0.35908 0.36127 0.38416 0.39433 + Eigenvalues --- 0.42705 0.44944 0.46041 0.46420 0.48565 + Eigenvalues --- 0.50302 0.54235 0.57458 0.65716 0.98150 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 + RFO step: Lambda=-7.34673668D-06. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 7 + DidBck=F Rises=F RFO-DIIS coefs: 2.37637 -2.00000 0.76867 -0.13385 -0.01120 + RFO-DIIS coefs: 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00892384 RMS(Int)= 0.00007494 + Iteration 2 RMS(Cart)= 0.00008153 RMS(Int)= 0.00002538 + Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002538 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83338 0.00003 -0.00011 0.00008 -0.00003 2.83335 + R2 2.07952 0.00003 0.00007 0.00006 0.00013 2.07964 + R3 2.07959 0.00002 0.00000 0.00003 0.00003 2.07963 + R4 2.07350 0.00002 0.00001 0.00005 0.00006 2.07356 + R5 2.60948 -0.00033 0.00064 -0.00066 -0.00002 2.60946 + R6 2.65543 0.00029 -0.00046 0.00054 0.00008 2.65550 + R7 2.64408 0.00022 -0.00033 0.00034 0.00001 2.64409 + R8 2.05515 0.00002 -0.00002 0.00005 0.00003 2.05518 + R9 2.73127 -0.00015 0.00068 -0.00044 0.00024 2.73152 + R10 2.54688 0.00068 -0.00067 0.00100 0.00033 2.54721 + R11 2.06834 0.00002 -0.00005 0.00007 0.00002 2.06836 + R12 2.07864 0.00002 -0.00003 0.00006 0.00003 2.07867 + R13 2.07894 0.00001 -0.00006 0.00001 -0.00005 2.07888 + R14 2.59631 -0.00029 0.00038 -0.00062 -0.00024 2.59607 + R15 2.05780 -0.00001 0.00004 -0.00001 0.00003 2.05783 + R16 2.79453 0.00012 -0.00007 0.00007 0.00000 2.79454 + R17 2.72989 0.00017 0.00007 0.00022 0.00029 2.73018 + R18 2.55969 -0.00006 0.00007 -0.00014 -0.00007 2.55961 + R19 2.33512 0.00008 -0.00003 0.00004 0.00001 2.33513 + R20 1.90698 -0.00003 -0.00004 -0.00003 -0.00007 1.90691 + R21 1.90867 -0.00005 -0.00003 -0.00013 -0.00016 1.90851 + R22 2.05845 -0.00004 0.00013 -0.00009 0.00004 2.05849 + A1 1.93139 0.00002 0.00001 0.00006 0.00007 1.93146 + A2 1.93124 0.00002 0.00008 0.00014 0.00022 1.93146 + A3 1.95029 0.00002 -0.00014 0.00012 -0.00002 1.95028 + A4 1.86761 -0.00002 0.00000 -0.00016 -0.00016 1.86745 + A5 1.89052 -0.00002 -0.00004 -0.00013 -0.00017 1.89035 + A6 1.89015 -0.00002 0.00010 -0.00006 0.00004 1.89019 + A7 2.08840 -0.00001 -0.00027 0.00010 -0.00017 2.08823 + A8 2.10261 -0.00010 0.00047 -0.00030 0.00016 2.10277 + A9 2.09218 0.00010 -0.00020 0.00020 0.00001 2.09219 + A10 2.10252 0.00009 -0.00026 0.00041 0.00016 2.10267 + A11 2.15641 0.00001 -0.00028 0.00008 -0.00020 2.15620 + A12 2.02426 -0.00010 0.00053 -0.00049 0.00005 2.02431 + A13 2.06234 0.00012 -0.00034 0.00041 0.00007 2.06242 + A14 2.09575 -0.00018 0.00041 -0.00053 -0.00013 2.09562 + A15 2.12507 0.00006 -0.00005 0.00013 0.00008 2.12515 + A16 1.91470 0.00000 -0.00027 0.00007 -0.00020 1.91449 + A17 1.92278 0.00004 -0.00044 0.00027 -0.00017 1.92260 + A18 1.92369 0.00001 -0.00026 -0.00005 -0.00031 1.92338 + A19 1.90471 -0.00002 0.00039 -0.00012 0.00027 1.90497 + A20 1.90486 -0.00002 0.00040 -0.00018 0.00023 1.90508 + A21 1.89280 -0.00001 0.00020 -0.00000 0.00020 1.89300 + A22 2.13615 -0.00002 0.00006 -0.00010 -0.00003 2.13612 + A23 2.04252 -0.00015 0.00059 -0.00082 -0.00024 2.04228 + A24 2.10452 0.00017 -0.00064 0.00092 0.00027 2.10479 + A25 2.03485 -0.00007 0.00005 -0.00030 -0.00026 2.03459 + A26 2.06975 0.00012 -0.00043 0.00060 0.00017 2.06992 + A27 2.17858 -0.00005 0.00039 -0.00030 0.00009 2.17867 + A28 2.02691 0.00005 0.00020 -0.00018 0.00002 2.02693 + A29 2.14292 -0.00002 0.00013 -0.00012 0.00000 2.14293 + A30 2.11333 -0.00003 -0.00032 0.00031 -0.00001 2.11332 + A31 2.14893 -0.00009 0.00059 -0.00026 0.00018 2.14912 + A32 2.07143 0.00011 0.00072 0.00065 0.00122 2.07265 + A33 2.05866 -0.00000 0.00053 0.00020 0.00059 2.05925 + A34 2.07002 -0.00012 0.00042 -0.00057 -0.00016 2.06985 + A35 2.08065 0.00004 -0.00011 0.00026 0.00012 2.08077 + A36 2.13251 0.00007 -0.00026 0.00031 0.00003 2.13255 + D1 -2.10878 -0.00000 0.00171 -0.00036 0.00134 -2.10744 + D2 1.03330 0.00000 0.00094 0.00050 0.00143 1.03474 + D3 2.10732 0.00000 0.00165 -0.00030 0.00135 2.10867 + D4 -1.03378 0.00001 0.00089 0.00056 0.00144 -1.03234 + D5 -0.00045 -0.00001 0.00156 -0.00040 0.00116 0.00071 + D6 -3.14155 0.00000 0.00080 0.00046 0.00125 -3.14030 + D7 -3.13953 -0.00001 -0.00142 -0.00025 -0.00167 -3.14120 + D8 0.00024 0.00000 -0.00017 0.00034 0.00018 0.00041 + D9 0.00158 -0.00002 -0.00066 -0.00110 -0.00176 -0.00018 + D10 3.14134 -0.00000 0.00060 -0.00051 0.00008 3.14142 + D11 -3.13994 -0.00001 0.00089 -0.00076 0.00012 -3.13982 + D12 0.00429 -0.00000 -0.00790 0.00003 -0.00787 -0.00359 + D13 0.00214 -0.00001 0.00012 0.00010 0.00022 0.00236 + D14 -3.13681 0.00000 -0.00867 0.00089 -0.00778 3.13859 + D15 -3.13823 0.00001 -0.00257 0.00053 -0.00203 -3.14026 + D16 -0.00387 0.00003 0.00086 0.00124 0.00210 -0.00178 + D17 0.00506 -0.00000 -0.00373 -0.00001 -0.00374 0.00131 + D18 3.13942 0.00002 -0.00031 0.00069 0.00038 3.13980 + D19 -3.13336 -0.00000 0.00003 -0.00047 -0.00044 -3.13381 + D20 -1.03621 -0.00001 0.00006 -0.00041 -0.00035 -1.03655 + D21 1.05191 0.00001 -0.00013 -0.00027 -0.00040 1.05150 + D22 0.01559 -0.00002 -0.00346 -0.00119 -0.00464 0.01095 + D23 2.11275 -0.00002 -0.00343 -0.00112 -0.00455 2.10820 + D24 -2.08232 -0.00001 -0.00362 -0.00098 -0.00460 -2.08693 + D25 0.00229 -0.00002 -0.00050 -0.00033 -0.00082 0.00146 + D26 -3.13883 -0.00001 -0.00103 -0.00073 -0.00176 -3.14059 + D27 3.13638 0.00000 0.00305 0.00040 0.00346 3.13983 + D28 -0.00474 0.00000 0.00252 0.00000 0.00252 -0.00222 + D29 -3.13808 0.00000 -0.00276 -0.00026 -0.00302 -3.14111 + D30 0.00148 -0.00001 -0.00005 -0.00067 -0.00072 0.00076 + D31 0.00302 0.00000 -0.00221 0.00015 -0.00206 0.00096 + D32 -3.14060 -0.00001 0.00051 -0.00026 0.00025 -3.14035 + D33 3.11655 0.00000 0.01149 0.00023 0.01172 3.12827 + D34 -0.03196 0.00003 0.01231 0.00109 0.01341 -0.01856 + D35 -0.02287 0.00001 0.00859 0.00067 0.00925 -0.01362 + D36 3.11180 0.00004 0.00941 0.00153 0.01094 3.12274 + D37 -0.00368 0.00002 0.00024 0.00078 0.00102 -0.00266 + D38 3.13520 0.00001 0.00930 -0.00004 0.00926 -3.13872 + D39 3.13571 0.00001 0.00319 0.00033 0.00353 3.13923 + D40 -0.00860 -0.00000 0.01226 -0.00048 0.01177 0.00317 + D41 -0.06707 0.00011 0.01454 0.00427 0.01881 -0.04826 + D42 -3.10867 -0.00007 -0.00613 -0.00275 -0.00888 -3.11755 + D43 3.08133 0.00009 0.01373 0.00342 0.01715 3.09848 + D44 0.03972 -0.00010 -0.00694 -0.00360 -0.01054 0.02919 + Item Value Threshold Converged? + Maximum Force 0.000677 0.000450 NO + RMS Force 0.000105 0.000300 YES + Maximum Displacement 0.057210 0.001800 NO + RMS Displacement 0.008924 0.001200 NO + Predicted change in Energy=-3.668705D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227805 -1.809083 0.216569 + 2 6 0 -1.163568 -0.756301 0.132370 + 3 6 0 -1.524086 0.572957 0.032888 + 4 7 0 -0.545283 1.569589 -0.047184 + 5 6 0 -0.978508 2.944894 -0.148148 + 6 6 0 0.760750 1.236855 -0.025541 + 7 6 0 1.186850 -0.065523 0.072080 + 8 6 0 2.649391 -0.283845 0.085258 + 9 7 0 3.059682 -1.569773 0.197918 + 10 8 0 3.464637 0.640281 -0.005906 + 11 6 0 0.195410 -1.113256 0.153317 + 12 1 0 -2.129109 -2.387484 1.147596 + 13 1 0 -2.135418 -2.522197 -0.616504 + 14 1 0 -3.234252 -1.372960 0.186759 + 15 1 0 -2.555987 0.915725 0.011373 + 16 1 0 -0.105994 3.602815 -0.210262 + 17 1 0 -1.598465 3.082049 -1.046372 + 18 1 0 -1.576388 3.220531 0.733202 + 19 1 0 1.479960 2.051983 -0.089804 + 20 1 0 2.422586 -2.344184 0.310462 + 21 1 0 4.050495 -1.762375 0.232195 + 22 1 0 0.467802 -2.164795 0.234934 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499346 0.000000 + 3 C 2.490597 1.380868 0.000000 + 4 N 3.783631 2.413355 1.399193 0.000000 + 5 C 4.928900 3.716421 2.440597 1.445456 0.000000 + 6 C 4.274086 2.774997 2.380052 1.347925 2.440789 + 7 C 3.836763 2.450567 2.785385 2.384974 3.714820 + 8 C 5.111813 3.842408 4.260841 3.695768 4.862190 + 9 N 5.292933 4.301381 5.062555 4.786590 6.067040 + 10 O 6.201030 4.836305 4.989328 4.116403 5.007296 + 11 C 2.521933 1.405232 2.411324 2.790427 4.235274 + 12 H 1.100500 2.150281 3.220689 4.426559 5.606879 + 13 H 1.100490 2.150277 3.221089 4.426665 5.607752 + 14 H 1.097282 2.161240 2.595176 3.992979 4.883074 + 15 H 2.752160 2.179253 1.087554 2.115159 2.575153 + 16 H 5.828628 4.498639 3.354123 2.086523 1.094532 + 17 H 5.090604 4.038750 2.732376 2.096450 1.099983 + 18 H 5.097869 4.043094 2.739128 2.097091 1.100098 + 19 H 5.361830 3.863168 3.350651 2.082338 2.616250 + 20 H 4.682017 3.926014 4.915585 4.924812 6.304928 + 21 H 6.278494 5.311178 6.047268 5.683416 6.898835 + 22 H 2.719037 2.157716 3.391713 3.879633 5.324235 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373783 0.000000 + 8 C 2.427297 1.478805 0.000000 + 9 N 3.634857 2.405432 1.354490 0.000000 + 10 O 2.768987 2.385907 1.235696 2.256074 0.000000 + 11 C 2.423762 1.444749 2.591250 2.900768 3.713231 + 12 H 4.781565 4.188535 5.328032 5.337986 6.464357 + 13 H 4.781997 4.188898 5.328892 5.344106 6.460241 + 14 H 4.776636 4.611799 5.984458 6.297021 6.997526 + 15 H 3.332451 3.869802 5.342321 6.143960 6.026946 + 16 H 2.526486 3.899726 4.773427 6.078140 4.644111 + 17 H 3.164290 4.349267 5.536615 6.699705 5.716625 + 18 H 3.157986 4.344044 5.527901 6.687802 5.711033 + 19 H 1.088957 2.143817 2.618073 3.961745 2.436982 + 20 H 3.962125 2.603107 2.084983 1.009094 3.176947 + 21 H 4.459174 3.332477 2.042237 1.009941 2.484487 + 22 H 3.424162 2.224971 2.884390 2.659561 4.111870 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.831190 0.000000 + 13 H 2.830283 1.769247 0.000000 + 14 H 3.439644 1.781518 1.781408 0.000000 + 15 H 3.421564 3.519150 3.520002 2.393508 0.000000 + 16 H 4.739658 6.466873 6.465243 5.890837 3.643081 + 17 H 4.717820 5.916998 5.646297 4.903419 2.593961 + 18 H 4.717758 5.650403 5.925634 4.913987 2.606297 + 19 H 3.424604 5.853666 5.854186 5.833569 4.194066 + 20 H 2.549547 4.628238 4.654713 5.740940 5.958410 + 21 H 3.910148 6.278234 6.289924 7.295290 7.132082 + 22 H 1.089308 2.761609 2.762144 3.786096 4.322369 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.788225 0.000000 + 18 H 1.788386 1.785091 0.000000 + 19 H 2.221450 3.384193 3.374034 0.000000 + 20 H 6.483183 6.888675 6.865606 4.513872 0.000000 + 21 H 6.801281 7.550757 7.532740 4.610928 1.730525 + 22 H 5.813154 5.782782 5.781757 4.348693 1.964450 + 21 22 + 21 H 0.000000 + 22 H 3.605224 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.158585 2.466917 0.004710 + 2 6 0 -1.350544 1.203942 0.003090 + 3 6 0 -1.993339 -0.018186 -0.000754 + 4 7 0 -1.256382 -1.207570 -0.001840 + 5 6 0 -1.980182 -2.458738 -0.007597 + 6 6 0 0.090941 -1.167283 -0.001205 + 7 6 0 0.791856 0.014236 0.002196 + 8 6 0 2.266869 -0.091596 0.001852 + 9 7 0 2.948986 1.078530 -0.010981 + 10 8 0 2.859850 -1.175597 0.017981 + 11 6 0 0.053714 1.256182 0.006160 + 12 1 0 -1.923025 3.079802 -0.878457 + 13 1 0 -1.924941 3.076308 0.890786 + 14 1 0 -3.236185 2.260028 0.003240 + 15 1 0 -3.075326 -0.128061 -0.003108 + 16 1 0 -1.272912 -3.294026 0.000247 + 17 1 0 -2.627846 -2.526053 0.878950 + 18 1 0 -2.611144 -2.528476 -0.906062 + 19 1 0 0.614330 -2.122212 -0.003077 + 20 1 0 2.497548 1.979643 -0.060671 + 21 1 0 3.958345 1.052269 -0.032987 + 22 1 0 0.549757 2.225992 0.006326 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5657639 0.8635899 0.5605468 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9901256878 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9702879766 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9707618895 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.91D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 0.000034 -0.000038 -0.000049 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9419952. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1268. + Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1191 476. + Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1268. + Iteration 1 A^-1*A deviation from orthogonality is 3.98D-14 for 1306 1247. + Error on total polarization charges = 0.03897 + SCF Done: E(UPBE1PBE) = -495.324416000 A.U. after 13 cycles + NFock= 13 Conv=0.66D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000026936 -0.000025432 0.000008496 + 2 6 -0.000304557 0.000564528 -0.000073445 + 3 6 0.000056304 -0.000621796 0.000045727 + 4 7 -0.000567351 0.000712054 -0.000037395 + 5 6 0.000099329 -0.000350187 0.000046149 + 6 6 0.000774902 -0.000493052 -0.000057127 + 7 6 -0.000331415 0.000333464 -0.000089905 + 8 6 0.000085268 -0.000279160 -0.000040750 + 9 7 0.000003967 0.000150194 0.000232580 + 10 8 0.000055397 0.000053544 0.000020752 + 11 6 0.000284508 -0.000343170 0.000277456 + 12 1 -0.000016145 0.000002267 -0.000003695 + 13 1 -0.000010693 0.000004471 0.000004111 + 14 1 -0.000010795 -0.000003636 0.000008110 + 15 1 0.000006195 0.000072654 -0.000028837 + 16 1 -0.000001527 0.000040272 0.000009361 + 17 1 0.000012657 0.000063721 -0.000017112 + 18 1 0.000001081 0.000053439 -0.000004637 + 19 1 -0.000107484 0.000062261 0.000001171 + 20 1 -0.000033081 0.000011832 -0.000099282 + 21 1 -0.000014431 -0.000033424 -0.000070257 + 22 1 -0.000009064 0.000025156 -0.000131471 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000774902 RMS 0.000225742 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000554355 RMS 0.000092504 + Search for a local minimum. + Step number 10 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 + DE= -5.20D-06 DEPred=-3.67D-06 R= 1.42D+00 + TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.4270D+00 1.2949D-01 + Trust test= 1.42D+00 RLast= 4.32D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00184 0.00641 0.00944 0.01118 0.01700 + Eigenvalues --- 0.01746 0.01954 0.02203 0.02295 0.02350 + Eigenvalues --- 0.02372 0.02422 0.02508 0.02883 0.05420 + Eigenvalues --- 0.07229 0.07424 0.07608 0.07624 0.14947 + Eigenvalues --- 0.15563 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16003 0.16016 0.16072 0.16281 0.16531 + Eigenvalues --- 0.20838 0.23061 0.23571 0.24819 0.24999 + Eigenvalues --- 0.25178 0.26104 0.28853 0.33787 0.34720 + Eigenvalues --- 0.34791 0.34929 0.35031 0.35115 0.35372 + Eigenvalues --- 0.35758 0.35926 0.36167 0.38062 0.39789 + Eigenvalues --- 0.42365 0.44962 0.45798 0.46434 0.46909 + Eigenvalues --- 0.48756 0.54207 0.54875 0.59375 0.98012 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 + RFO step: Lambda=-5.37226292D-06. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 8 + DidBck=F Rises=F RFO-DIIS coefs: 2.19068 -2.00000 0.42851 0.38081 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00364210 RMS(Int)= 0.00002256 + Iteration 2 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000585 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83335 0.00003 -0.00001 0.00003 0.00002 2.83337 + R2 2.07964 -0.00000 0.00013 -0.00005 0.00008 2.07972 + R3 2.07963 -0.00000 0.00009 -0.00006 0.00003 2.07966 + R4 2.07356 0.00000 0.00009 -0.00004 0.00005 2.07361 + R5 2.60946 -0.00032 -0.00089 -0.00010 -0.00099 2.60848 + R6 2.65550 0.00026 0.00095 0.00005 0.00100 2.65650 + R7 2.64409 0.00019 0.00026 0.00004 0.00030 2.64440 + R8 2.05518 0.00002 0.00011 -0.00001 0.00011 2.05529 + R9 2.73152 -0.00022 -0.00038 -0.00022 -0.00060 2.73091 + R10 2.54721 0.00055 0.00159 0.00005 0.00164 2.54885 + R11 2.06836 0.00001 0.00009 -0.00002 0.00007 2.06844 + R12 2.07867 0.00002 0.00011 0.00000 0.00011 2.07878 + R13 2.07888 0.00001 0.00006 -0.00001 0.00005 2.07893 + R14 2.59607 -0.00020 -0.00079 0.00004 -0.00075 2.59533 + R15 2.05783 -0.00003 -0.00002 -0.00005 -0.00007 2.05776 + R16 2.79454 0.00012 0.00070 0.00013 0.00083 2.79537 + R17 2.73018 0.00005 0.00009 -0.00011 -0.00002 2.73016 + R18 2.55961 -0.00015 -0.00024 -0.00020 -0.00043 2.55918 + R19 2.33513 0.00008 -0.00012 0.00004 -0.00008 2.33505 + R20 1.90691 -0.00001 -0.00004 -0.00003 -0.00007 1.90684 + R21 1.90851 -0.00001 -0.00007 0.00000 -0.00007 1.90844 + R22 2.05849 -0.00004 -0.00005 -0.00003 -0.00009 2.05841 + A1 1.93146 0.00001 0.00008 -0.00004 0.00005 1.93150 + A2 1.93146 0.00000 0.00018 -0.00005 0.00013 1.93159 + A3 1.95028 0.00002 0.00011 0.00004 0.00016 1.95043 + A4 1.86745 -0.00001 -0.00022 0.00004 -0.00018 1.86727 + A5 1.89035 -0.00002 -0.00016 -0.00003 -0.00019 1.89015 + A6 1.89019 -0.00001 -0.00002 0.00004 0.00002 1.89021 + A7 2.08823 0.00002 0.00015 0.00009 0.00025 2.08847 + A8 2.10277 -0.00012 -0.00037 -0.00012 -0.00049 2.10229 + A9 2.09219 0.00010 0.00022 0.00003 0.00024 2.09243 + A10 2.10267 0.00007 0.00064 0.00003 0.00066 2.10334 + A11 2.15620 0.00003 -0.00015 0.00010 -0.00005 2.15616 + A12 2.02431 -0.00010 -0.00049 -0.00012 -0.00061 2.02369 + A13 2.06242 0.00011 0.00056 0.00007 0.00064 2.06305 + A14 2.09562 -0.00016 -0.00075 -0.00006 -0.00081 2.09481 + A15 2.12515 0.00004 0.00019 -0.00001 0.00018 2.12533 + A16 1.91449 0.00003 -0.00005 0.00009 0.00004 1.91453 + A17 1.92260 0.00006 0.00032 0.00018 0.00050 1.92310 + A18 1.92338 0.00005 0.00013 0.00016 0.00029 1.92367 + A19 1.90497 -0.00005 -0.00016 -0.00016 -0.00032 1.90465 + A20 1.90508 -0.00005 -0.00023 -0.00017 -0.00040 1.90468 + A21 1.89300 -0.00004 -0.00002 -0.00010 -0.00012 1.89288 + A22 2.13612 -0.00002 -0.00018 0.00001 -0.00017 2.13594 + A23 2.04228 -0.00012 -0.00101 -0.00005 -0.00105 2.04122 + A24 2.10479 0.00014 0.00119 0.00004 0.00123 2.10602 + A25 2.03459 0.00002 -0.00040 0.00029 -0.00010 2.03449 + A26 2.06992 0.00010 0.00087 0.00002 0.00089 2.07081 + A27 2.17867 -0.00013 -0.00048 -0.00031 -0.00078 2.17789 + A28 2.02693 -0.00003 -0.00005 -0.00027 -0.00033 2.02661 + A29 2.14293 0.00002 -0.00015 0.00017 0.00002 2.14295 + A30 2.11332 0.00002 0.00021 0.00010 0.00031 2.11363 + A31 2.14912 -0.00005 -0.00075 0.00026 -0.00047 2.14864 + A32 2.07265 0.00005 0.00116 0.00000 0.00117 2.07382 + A33 2.05925 0.00001 0.00018 0.00023 0.00043 2.05967 + A34 2.06985 -0.00009 -0.00079 -0.00002 -0.00080 2.06905 + A35 2.08077 0.00005 0.00043 0.00012 0.00058 2.08135 + A36 2.13255 0.00004 0.00028 -0.00009 0.00022 2.13277 + D1 -2.10744 -0.00000 0.00007 0.00029 0.00036 -2.10708 + D2 1.03474 -0.00000 0.00052 -0.00026 0.00026 1.03499 + D3 2.10867 0.00000 0.00018 0.00030 0.00048 2.10915 + D4 -1.03234 -0.00000 0.00063 -0.00025 0.00038 -1.03197 + D5 0.00071 -0.00000 -0.00000 0.00026 0.00026 0.00097 + D6 -3.14030 -0.00001 0.00045 -0.00030 0.00015 -3.14014 + D7 -3.14120 -0.00000 -0.00068 -0.00013 -0.00081 3.14118 + D8 0.00041 -0.00000 0.00040 -0.00036 0.00004 0.00045 + D9 -0.00018 0.00000 -0.00113 0.00042 -0.00071 -0.00089 + D10 3.14142 0.00000 -0.00005 0.00019 0.00014 3.14156 + D11 -3.13982 -0.00001 -0.00094 0.00006 -0.00088 -3.14070 + D12 -0.00359 0.00005 -0.00148 0.00110 -0.00039 -0.00397 + D13 0.00236 -0.00002 -0.00049 -0.00050 -0.00099 0.00137 + D14 3.13859 0.00005 -0.00103 0.00054 -0.00049 3.13810 + D15 -3.14026 0.00002 0.00026 -0.00016 0.00010 -3.14016 + D16 -0.00178 0.00002 0.00203 -0.00001 0.00202 0.00024 + D17 0.00131 0.00002 -0.00074 0.00006 -0.00068 0.00063 + D18 3.13980 0.00002 0.00102 0.00021 0.00123 3.14103 + D19 -3.13381 -0.00001 -0.00050 -0.00107 -0.00156 -3.13537 + D20 -1.03655 -0.00002 -0.00052 -0.00110 -0.00162 -1.03818 + D21 1.05150 0.00000 -0.00026 -0.00101 -0.00127 1.05023 + D22 0.01095 -0.00001 -0.00229 -0.00122 -0.00351 0.00744 + D23 2.10820 -0.00002 -0.00231 -0.00125 -0.00357 2.10463 + D24 -2.08693 0.00000 -0.00205 -0.00117 -0.00322 -2.09015 + D25 0.00146 -0.00002 -0.00125 -0.00033 -0.00157 -0.00011 + D26 -3.14059 -0.00000 -0.00127 0.00014 -0.00113 3.14146 + D27 3.13983 -0.00002 0.00059 -0.00017 0.00041 3.14025 + D28 -0.00222 -0.00000 0.00056 0.00030 0.00086 -0.00137 + D29 -3.14111 0.00002 -0.00024 0.00015 -0.00009 -3.14120 + D30 0.00076 0.00000 -0.00039 0.00024 -0.00015 0.00061 + D31 0.00096 0.00000 -0.00022 -0.00034 -0.00055 0.00041 + D32 -3.14035 -0.00002 -0.00036 -0.00025 -0.00061 -3.14096 + D33 3.12827 -0.00000 0.00122 0.00143 0.00265 3.13092 + D34 -0.01856 0.00001 0.00223 0.00229 0.00452 -0.01404 + D35 -0.01362 0.00001 0.00137 0.00134 0.00271 -0.01091 + D36 3.12274 0.00003 0.00238 0.00220 0.00458 3.12732 + D37 -0.00266 0.00001 0.00125 0.00018 0.00143 -0.00123 + D38 -3.13872 -0.00005 0.00181 -0.00090 0.00091 -3.13781 + D39 3.13923 -0.00000 0.00109 0.00027 0.00137 3.14060 + D40 0.00317 -0.00007 0.00165 -0.00080 0.00085 0.00402 + D41 -0.04826 0.00009 0.00837 0.00579 0.01416 -0.03409 + D42 -3.11755 -0.00005 -0.00567 -0.00232 -0.00799 -3.12554 + D43 3.09848 0.00007 0.00738 0.00495 0.01233 3.11081 + D44 0.02919 -0.00007 -0.00666 -0.00316 -0.00982 0.01936 + Item Value Threshold Converged? + Maximum Force 0.000554 0.000450 NO + RMS Force 0.000093 0.000300 YES + Maximum Displacement 0.024415 0.001800 NO + RMS Displacement 0.003642 0.001200 NO + Predicted change in Energy=-1.864594D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227412 -1.809092 0.217472 + 2 6 0 -1.163451 -0.755999 0.133506 + 3 6 0 -1.523869 0.572615 0.032317 + 4 7 0 -0.545636 1.570121 -0.046632 + 5 6 0 -0.978844 2.944965 -0.149368 + 6 6 0 0.761199 1.237045 -0.024445 + 7 6 0 1.186784 -0.064994 0.074382 + 8 6 0 2.649716 -0.283649 0.087906 + 9 7 0 3.059246 -1.569753 0.198565 + 10 8 0 3.465160 0.640622 0.000653 + 11 6 0 0.195968 -1.113223 0.156611 + 12 1 0 -2.129879 -2.386351 1.149380 + 13 1 0 -2.133586 -2.523354 -0.614478 + 14 1 0 -3.234076 -1.373530 0.185783 + 15 1 0 -2.555855 0.915208 0.009250 + 16 1 0 -0.106319 3.603195 -0.208670 + 17 1 0 -1.595828 3.082270 -1.049686 + 18 1 0 -1.579610 3.221008 0.729923 + 19 1 0 1.479626 2.052795 -0.088925 + 20 1 0 2.420848 -2.344898 0.297542 + 21 1 0 4.049788 -1.764625 0.226069 + 22 1 0 0.468728 -2.164476 0.240042 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499356 0.000000 + 3 C 2.490338 1.380346 0.000000 + 4 N 3.783808 2.413500 1.399354 0.000000 + 5 C 4.928950 3.716347 2.440923 1.445136 0.000000 + 6 C 4.274257 2.775148 2.380383 1.348796 2.441382 + 7 C 3.836547 2.450426 2.784951 2.385273 3.714817 + 8 C 5.111765 3.842582 4.260879 3.696598 4.862787 + 9 N 5.292107 4.300883 5.061850 4.786868 6.067117 + 10 O 6.201088 4.836552 4.989593 4.117364 5.008161 + 11 C 2.522044 1.405760 2.411501 2.791348 4.235882 + 12 H 1.100543 2.150356 3.220335 4.426505 5.606653 + 13 H 1.100506 2.150393 3.221044 4.427254 5.608233 + 14 H 1.097310 2.161380 2.595350 3.993346 4.883421 + 15 H 2.751916 2.178798 1.087611 2.114950 2.575274 + 16 H 5.828678 4.498576 3.354391 2.086299 1.094570 + 17 H 5.092152 4.039703 2.733912 2.096572 1.100043 + 18 H 5.097466 4.042955 2.739297 2.097037 1.100124 + 19 H 5.361920 3.863244 3.350614 2.082414 2.616046 + 20 H 4.679725 3.924119 4.913555 4.924009 6.303990 + 21 H 6.277364 5.310721 6.046973 5.684437 6.899879 + 22 H 2.719555 2.158510 3.391941 3.880507 5.324800 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373388 0.000000 + 8 C 2.427268 1.479244 0.000000 + 9 N 3.634401 2.405376 1.354261 0.000000 + 10 O 2.769071 2.386279 1.235653 2.256034 0.000000 + 11 C 2.424052 1.444736 2.591099 2.899749 3.713208 + 12 H 4.781756 4.188624 5.328471 5.338342 6.464255 + 13 H 4.782104 4.188427 5.328189 5.341901 6.460270 + 14 H 4.777187 4.611798 5.984682 6.296393 6.997917 + 15 H 3.332800 3.869416 5.342416 6.143308 6.027279 + 16 H 2.526894 3.899724 4.774018 6.078325 4.645010 + 17 H 3.164103 4.348762 5.536079 6.698445 5.716507 + 18 H 3.159836 4.345167 5.530100 6.689747 5.713136 + 19 H 1.088919 2.144168 2.619036 3.962411 2.438155 + 20 H 3.960862 2.602053 2.084485 1.009059 3.176801 + 21 H 4.459552 3.332949 2.042690 1.009904 2.485521 + 22 H 3.424301 2.225056 2.883984 2.658233 4.111507 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.831255 0.000000 + 13 H 2.830171 1.769175 0.000000 + 14 H 3.440030 1.781454 1.781457 0.000000 + 15 H 3.421809 3.518756 3.520094 2.393632 0.000000 + 16 H 4.740191 6.466356 6.465996 5.891201 3.643211 + 17 H 4.718882 5.918354 5.648151 4.905548 2.595988 + 18 H 4.718784 5.649886 5.925538 4.913566 2.605597 + 19 H 3.425163 5.853883 5.854285 5.833880 4.193906 + 20 H 2.546955 4.629952 4.648279 5.738833 5.956423 + 21 H 3.909103 6.279119 6.286200 7.294467 7.131833 + 22 H 1.089262 2.762043 2.762433 3.786726 4.322710 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.788101 0.000000 + 18 H 1.788186 1.785082 0.000000 + 19 H 2.221104 3.382499 3.375523 0.000000 + 20 H 6.482487 6.884974 6.868037 4.513863 0.000000 + 21 H 6.802626 7.549366 7.536613 4.612771 1.730685 + 22 H 5.813610 5.783955 5.782656 4.349197 1.961283 + 21 22 + 21 H 0.000000 + 22 H 3.603341 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157743 2.467417 0.003843 + 2 6 0 -1.350302 1.204046 0.002440 + 3 6 0 -1.993141 -0.017473 0.000080 + 4 7 0 -1.257165 -1.207652 -0.001760 + 5 6 0 -1.981136 -2.458359 -0.006023 + 6 6 0 0.091031 -1.167451 -0.000956 + 7 6 0 0.791635 0.013796 0.001517 + 8 6 0 2.267084 -0.092083 0.001612 + 9 7 0 2.948721 1.078080 -0.008921 + 10 8 0 2.860047 -1.176092 0.014184 + 11 6 0 0.054485 1.256320 0.004093 + 12 1 0 -1.922974 3.079420 -0.880199 + 13 1 0 -1.922751 3.077691 0.888976 + 14 1 0 -3.235502 2.261204 0.003751 + 15 1 0 -3.075217 -0.127050 -0.001261 + 16 1 0 -1.274063 -3.293883 -0.000606 + 17 1 0 -2.626429 -2.526451 0.882264 + 18 1 0 -2.614589 -2.527930 -0.902778 + 19 1 0 0.613315 -2.122941 -0.002346 + 20 1 0 2.496190 1.979242 -0.045298 + 21 1 0 3.958217 1.053352 -0.023477 + 22 1 0 0.551058 2.225807 0.002635 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5656007 0.8635840 0.5605164 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9725692338 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9527315787 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9532047069 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.89D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000003 -0.000020 0.000108 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9419952. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. + Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1286 119. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. + Iteration 1 A^-1*A deviation from orthogonality is 3.94D-14 for 1297 1248. + Error on total polarization charges = 0.03897 + SCF Done: E(UPBE1PBE) = -495.324420578 A.U. after 13 cycles + NFock= 13 Conv=0.93D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20107. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000013927 -0.000038505 0.000029817 + 2 6 -0.000067405 0.000148599 -0.000052784 + 3 6 0.000004748 -0.000150691 0.000056452 + 4 7 -0.000096032 0.000191937 -0.000070216 + 5 6 0.000066963 -0.000189850 0.000034904 + 6 6 0.000097673 -0.000057734 -0.000034475 + 7 6 -0.000091373 0.000018357 -0.000056680 + 8 6 0.000084857 -0.000165499 0.000017727 + 9 7 -0.000078159 0.000094757 0.000140354 + 10 8 0.000008939 0.000024176 -0.000005822 + 11 6 0.000108106 -0.000020967 0.000223188 + 12 1 -0.000004033 0.000020855 -0.000016143 + 13 1 -0.000005699 0.000019574 0.000001156 + 14 1 0.000008039 0.000001498 0.000000877 + 15 1 0.000010852 0.000029096 -0.000022376 + 16 1 -0.000007459 0.000025569 0.000006937 + 17 1 0.000012211 0.000042444 -0.000007428 + 18 1 0.000001247 0.000029843 -0.000008782 + 19 1 -0.000015900 -0.000002445 0.000000600 + 20 1 0.000004363 -0.000036927 -0.000076725 + 21 1 0.000009813 0.000005316 -0.000034485 + 22 1 -0.000037822 0.000010595 -0.000126095 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000223188 RMS 0.000071943 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000112020 RMS 0.000030534 + Search for a local minimum. + Step number 11 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 + DE= -4.58D-06 DEPred=-1.86D-06 R= 2.46D+00 + TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 1.4270D+00 7.6389D-02 + Trust test= 2.46D+00 RLast= 2.55D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00142 0.00625 0.00939 0.01132 0.01643 + Eigenvalues --- 0.01704 0.01945 0.02025 0.02216 0.02303 + Eigenvalues --- 0.02371 0.02431 0.02504 0.02572 0.05425 + Eigenvalues --- 0.07228 0.07423 0.07587 0.07623 0.15011 + Eigenvalues --- 0.15435 0.16000 0.16000 0.16000 0.16002 + Eigenvalues --- 0.16004 0.16016 0.16076 0.16370 0.17045 + Eigenvalues --- 0.20108 0.23146 0.23563 0.24904 0.25022 + Eigenvalues --- 0.25072 0.25890 0.28481 0.33782 0.34720 + Eigenvalues --- 0.34768 0.34933 0.35053 0.35123 0.35396 + Eigenvalues --- 0.35757 0.35898 0.36238 0.37546 0.38885 + Eigenvalues --- 0.41720 0.44373 0.45517 0.46432 0.46957 + Eigenvalues --- 0.48619 0.54238 0.56035 0.60299 0.97731 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 + RFO step: Lambda=-4.34132526D-06. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 9 + DidBck=T Rises=F RFO-DIIS coefs: 0.13428 1.55335 -2.00000 1.31238 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00515203 RMS(Int)= 0.00004917 + Iteration 2 RMS(Cart)= 0.00003741 RMS(Int)= 0.00003358 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003358 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83337 0.00001 -0.00000 0.00005 0.00005 2.83342 + R2 2.07972 -0.00002 -0.00004 0.00004 -0.00000 2.07972 + R3 2.07966 -0.00001 0.00004 -0.00004 -0.00000 2.07965 + R4 2.07361 -0.00001 0.00000 -0.00000 -0.00000 2.07361 + R5 2.60848 -0.00009 0.00000 -0.00062 -0.00062 2.60786 + R6 2.65650 0.00005 0.00001 0.00053 0.00054 2.65704 + R7 2.64440 0.00004 -0.00002 0.00027 0.00025 2.64465 + R8 2.05529 -0.00000 -0.00000 0.00005 0.00005 2.05534 + R9 2.73091 -0.00011 -0.00004 -0.00052 -0.00057 2.73035 + R10 2.54885 0.00007 -0.00012 0.00097 0.00085 2.54970 + R11 2.06844 0.00000 0.00001 0.00003 0.00005 2.06849 + R12 2.07878 0.00001 -0.00001 0.00012 0.00011 2.07889 + R13 2.07893 0.00000 0.00005 -0.00001 0.00004 2.07897 + R14 2.59533 -0.00001 0.00001 -0.00040 -0.00039 2.59493 + R15 2.05776 -0.00001 0.00003 -0.00008 -0.00005 2.05771 + R16 2.79537 0.00005 -0.00015 0.00062 0.00048 2.79584 + R17 2.73016 -0.00004 -0.00014 0.00005 -0.00010 2.73006 + R18 2.55918 -0.00010 0.00017 -0.00058 -0.00041 2.55877 + R19 2.33505 0.00003 -0.00007 0.00007 0.00000 2.33505 + R20 1.90684 0.00001 0.00008 -0.00010 -0.00002 1.90683 + R21 1.90844 0.00001 0.00009 -0.00011 -0.00002 1.90842 + R22 2.05841 -0.00003 0.00000 -0.00012 -0.00012 2.05829 + A1 1.93150 -0.00001 -0.00002 -0.00005 -0.00007 1.93144 + A2 1.93159 -0.00001 -0.00009 0.00010 0.00001 1.93161 + A3 1.95043 0.00001 -0.00001 0.00010 0.00009 1.95053 + A4 1.86727 0.00001 0.00005 -0.00006 -0.00001 1.86726 + A5 1.89015 0.00000 0.00013 -0.00020 -0.00007 1.89008 + A6 1.89021 0.00000 -0.00006 0.00010 0.00004 1.89024 + A7 2.08847 0.00003 0.00008 0.00016 0.00025 2.08872 + A8 2.10229 -0.00005 -0.00005 -0.00038 -0.00043 2.10186 + A9 2.09243 0.00003 -0.00003 0.00022 0.00018 2.09260 + A10 2.10334 0.00000 -0.00005 0.00034 0.00029 2.10363 + A11 2.15616 0.00002 0.00002 0.00011 0.00013 2.15628 + A12 2.02369 -0.00003 0.00003 -0.00045 -0.00042 2.02328 + A13 2.06305 0.00003 -0.00005 0.00039 0.00034 2.06340 + A14 2.09481 -0.00003 0.00008 -0.00053 -0.00045 2.09435 + A15 2.12533 0.00000 -0.00005 0.00015 0.00011 2.12544 + A16 1.91453 0.00003 0.00009 0.00010 0.00018 1.91471 + A17 1.92310 0.00004 0.00002 0.00052 0.00053 1.92364 + A18 1.92367 0.00003 0.00005 0.00020 0.00025 1.92392 + A19 1.90465 -0.00004 -0.00007 -0.00030 -0.00036 1.90429 + A20 1.90468 -0.00003 -0.00004 -0.00037 -0.00041 1.90427 + A21 1.89288 -0.00003 -0.00005 -0.00016 -0.00021 1.89267 + A22 2.13594 0.00001 -0.00004 0.00001 -0.00003 2.13591 + A23 2.04122 -0.00002 0.00014 -0.00071 -0.00056 2.04067 + A24 2.10602 0.00001 -0.00010 0.00069 0.00059 2.10661 + A25 2.03449 0.00000 -0.00011 0.00008 -0.00001 2.03448 + A26 2.07081 0.00000 0.00001 0.00040 0.00041 2.07121 + A27 2.17789 -0.00000 0.00008 -0.00048 -0.00039 2.17750 + A28 2.02661 0.00004 0.00008 -0.00003 0.00006 2.02666 + A29 2.14295 -0.00004 -0.00018 -0.00002 -0.00020 2.14275 + A30 2.11363 -0.00000 0.00009 0.00005 0.00014 2.11377 + A31 2.14864 0.00005 -0.00043 0.00047 0.00023 2.14887 + A32 2.07382 -0.00004 -0.00079 0.00089 0.00029 2.07411 + A33 2.05967 -0.00000 -0.00059 0.00063 0.00023 2.05990 + A34 2.06905 -0.00001 0.00004 -0.00044 -0.00039 2.06866 + A35 2.08135 -0.00002 -0.00013 0.00019 0.00009 2.08144 + A36 2.13277 0.00003 0.00002 0.00024 0.00030 2.13307 + D1 -2.10708 -0.00000 -0.00125 0.00151 0.00026 -2.10682 + D2 1.03499 -0.00000 -0.00066 0.00059 -0.00007 1.03493 + D3 2.10915 -0.00000 -0.00124 0.00155 0.00031 2.10945 + D4 -1.03197 -0.00000 -0.00065 0.00063 -0.00002 -1.03199 + D5 0.00097 -0.00000 -0.00110 0.00128 0.00019 0.00116 + D6 -3.14014 -0.00000 -0.00051 0.00037 -0.00014 -3.14029 + D7 3.14118 0.00001 0.00125 -0.00155 -0.00030 3.14087 + D8 0.00045 -0.00001 0.00025 -0.00061 -0.00035 0.00010 + D9 -0.00089 0.00001 0.00066 -0.00064 0.00002 -0.00087 + D10 3.14156 -0.00000 -0.00033 0.00031 -0.00003 3.14154 + D11 -3.14070 -0.00001 -0.00028 -0.00038 -0.00067 -3.14137 + D12 -0.00397 0.00005 0.00447 -0.00302 0.00145 -0.00253 + D13 0.00137 -0.00001 0.00031 -0.00130 -0.00100 0.00038 + D14 3.13810 0.00005 0.00506 -0.00394 0.00112 3.13922 + D15 -3.14016 0.00001 0.00158 -0.00160 -0.00002 -3.14018 + D16 0.00024 -0.00001 -0.00125 0.00208 0.00084 0.00107 + D17 0.00063 0.00002 0.00250 -0.00248 0.00002 0.00065 + D18 3.14103 0.00001 -0.00033 0.00121 0.00088 -3.14127 + D19 -3.13537 -0.00002 0.00110 -0.00370 -0.00260 -3.13797 + D20 -1.03818 -0.00002 0.00108 -0.00368 -0.00260 -1.04077 + D21 1.05023 -0.00001 0.00106 -0.00342 -0.00236 1.04787 + D22 0.00744 -0.00000 0.00398 -0.00745 -0.00347 0.00397 + D23 2.10463 -0.00000 0.00397 -0.00744 -0.00347 2.10116 + D24 -2.09015 0.00000 0.00394 -0.00718 -0.00324 -2.09338 + D25 -0.00011 0.00000 0.00084 -0.00151 -0.00067 -0.00078 + D26 3.14146 0.00001 0.00093 -0.00133 -0.00040 3.14107 + D27 3.14025 -0.00001 -0.00210 0.00231 0.00021 3.14046 + D28 -0.00137 -0.00001 -0.00200 0.00249 0.00049 -0.00088 + D29 -3.14120 0.00001 0.00180 -0.00170 0.00010 -3.14110 + D30 0.00061 -0.00000 0.00014 -0.00046 -0.00032 0.00029 + D31 0.00041 0.00000 0.00170 -0.00188 -0.00019 0.00023 + D32 -3.14096 -0.00001 0.00004 -0.00065 -0.00061 -3.14157 + D33 3.13092 0.00001 -0.00956 0.01579 0.00623 3.13715 + D34 -0.01404 0.00001 -0.01136 0.01925 0.00789 -0.00616 + D35 -0.01091 0.00002 -0.00780 0.01447 0.00667 -0.00423 + D36 3.12732 0.00002 -0.00960 0.01793 0.00833 3.13565 + D37 -0.00123 0.00000 -0.00071 0.00186 0.00115 -0.00008 + D38 -3.13781 -0.00006 -0.00561 0.00458 -0.00103 -3.13884 + D39 3.14060 -0.00001 -0.00251 0.00321 0.00069 3.14129 + D40 0.00402 -0.00007 -0.00741 0.00593 -0.00148 0.00254 + D41 -0.03409 0.00006 -0.01690 0.03249 0.01559 -0.01850 + D42 -3.12554 -0.00003 0.00748 -0.01508 -0.00760 -3.13314 + D43 3.11081 0.00007 -0.01513 0.02909 0.01396 3.12477 + D44 0.01936 -0.00003 0.00925 -0.01848 -0.00923 0.01014 + Item Value Threshold Converged? + Maximum Force 0.000112 0.000450 YES + RMS Force 0.000031 0.000300 YES + Maximum Displacement 0.036222 0.001800 NO + RMS Displacement 0.005152 0.001200 NO + Predicted change in Energy=-1.889538D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227202 -1.809050 0.219223 + 2 6 0 -1.163510 -0.755653 0.135213 + 3 6 0 -1.523873 0.572481 0.032015 + 4 7 0 -0.545859 1.570410 -0.046653 + 5 6 0 -0.978939 2.944813 -0.151591 + 6 6 0 0.761368 1.237143 -0.023117 + 7 6 0 1.186667 -0.064627 0.077568 + 8 6 0 2.649817 -0.283441 0.092543 + 9 7 0 3.059123 -1.569867 0.197479 + 10 8 0 3.465263 0.641529 0.013019 + 11 6 0 0.196133 -1.112974 0.160772 + 12 1 0 -2.130641 -2.384930 1.152084 + 13 1 0 -2.131973 -2.524469 -0.611572 + 14 1 0 -3.234026 -1.374003 0.185660 + 15 1 0 -2.555853 0.915040 0.006989 + 16 1 0 -0.106465 3.603434 -0.207692 + 17 1 0 -1.592489 3.082194 -1.054312 + 18 1 0 -1.583101 3.221350 0.725243 + 19 1 0 1.479434 2.053158 -0.087822 + 20 1 0 2.420401 -2.346828 0.278374 + 21 1 0 4.049618 -1.765668 0.219043 + 22 1 0 0.468807 -2.164141 0.244732 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499381 0.000000 + 3 C 2.490262 1.380019 0.000000 + 4 N 3.783961 2.413533 1.399487 0.000000 + 5 C 4.928983 3.716150 2.441029 1.444836 0.000000 + 6 C 4.274293 2.775151 2.380577 1.349245 2.441579 + 7 C 3.836350 2.450341 2.784782 2.385461 3.714713 + 8 C 5.111638 3.842690 4.260980 3.697091 4.863033 + 9 N 5.291778 4.300866 5.061707 4.787152 6.067134 + 10 O 6.200969 4.836588 4.989650 4.117702 5.008307 + 11 C 2.522002 1.406044 2.411588 2.791796 4.236035 + 12 H 1.100542 2.150328 3.220093 4.426423 5.606438 + 13 H 1.100505 2.150422 3.221038 4.427519 5.608396 + 14 H 1.097309 2.161467 2.595579 3.993718 4.883782 + 15 H 2.752040 2.178595 1.087637 2.114820 2.575224 + 16 H 5.828787 4.498508 3.354576 2.086189 1.094596 + 17 H 5.094018 4.040800 2.735594 2.096736 1.100101 + 18 H 5.096650 4.042369 2.738718 2.096973 1.100146 + 19 H 5.361911 3.863201 3.350615 2.082439 2.615858 + 20 H 4.678987 3.923869 4.913284 4.924337 6.304113 + 21 H 6.276971 5.310731 6.046960 5.684929 6.900172 + 22 H 2.719414 2.158771 3.391921 3.880893 5.324890 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373180 0.000000 + 8 C 2.427301 1.479497 0.000000 + 9 N 3.634232 2.405455 1.354044 0.000000 + 10 O 2.768954 2.386383 1.235656 2.255936 0.000000 + 11 C 2.424120 1.444683 2.591012 2.899449 3.713128 + 12 H 4.781656 4.188427 5.328383 5.339405 6.463054 + 13 H 4.781990 4.187971 5.327616 5.339784 6.460859 + 14 H 4.777537 4.611798 5.984781 6.296207 6.998046 + 15 H 3.332958 3.869261 5.342534 6.143207 6.027327 + 16 H 2.527159 3.899774 4.774414 6.078499 4.645302 + 17 H 3.163577 4.348257 5.535334 6.696725 5.716370 + 18 H 3.161274 4.346118 5.531859 6.692124 5.713905 + 19 H 1.088892 2.144314 2.619546 3.962716 2.438520 + 20 H 3.960826 2.602089 2.084402 1.009048 3.176858 + 21 H 4.459608 3.333173 2.042656 1.009894 2.485661 + 22 H 3.424336 2.225135 2.883921 2.658031 4.111474 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830981 0.000000 + 13 H 2.830001 1.769168 0.000000 + 14 H 3.440167 1.781406 1.781480 0.000000 + 15 H 3.421975 3.518786 3.520300 2.394069 0.000000 + 16 H 4.740447 6.465816 6.466606 5.891625 3.643219 + 17 H 4.719643 5.920070 5.649931 4.908143 2.598265 + 18 H 4.719180 5.649103 5.924758 4.912634 2.604073 + 19 H 3.425355 5.853772 5.854165 5.834119 4.193786 + 20 H 2.546291 4.634308 4.641947 5.738252 5.956219 + 21 H 3.908805 6.280897 6.283134 7.294244 7.131859 + 22 H 1.089199 2.762095 2.761729 3.786659 4.322783 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787938 0.000000 + 18 H 1.787962 1.785012 0.000000 + 19 H 2.220991 3.380788 3.377109 0.000000 + 20 H 6.482818 6.881396 6.872578 4.514355 0.000000 + 21 H 6.803116 7.546957 7.540166 4.613398 1.730785 + 22 H 5.813824 5.784504 5.783142 4.349434 1.960414 + 21 22 + 21 H 0.000000 + 22 H 3.603006 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157173 2.467780 0.001668 + 2 6 0 -1.350240 1.204054 0.001208 + 3 6 0 -1.993124 -0.017073 0.000566 + 4 7 0 -1.257617 -1.207700 -0.000738 + 5 6 0 -1.981575 -2.458072 -0.003158 + 6 6 0 0.091029 -1.167486 -0.000122 + 7 6 0 0.791489 0.013606 0.000858 + 8 6 0 2.267193 -0.092265 0.000796 + 9 7 0 2.948767 1.077723 -0.003640 + 10 8 0 2.859961 -1.176442 0.006315 + 11 6 0 0.054831 1.256363 0.001611 + 12 1 0 -1.922798 3.078530 -0.883343 + 13 1 0 -1.921210 3.079091 0.885824 + 14 1 0 -3.235035 2.262112 0.002603 + 15 1 0 -3.075231 -0.126616 0.000279 + 16 1 0 -1.274710 -3.293819 -0.000204 + 17 1 0 -2.624338 -2.526917 0.886976 + 18 1 0 -2.617733 -2.527646 -0.898023 + 19 1 0 0.612764 -2.123247 -0.000685 + 20 1 0 2.496193 1.979390 -0.022402 + 21 1 0 3.958336 1.053305 -0.011337 + 22 1 0 0.551448 2.225755 -0.000138 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655354 0.8635896 0.5605023 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9669615593 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9471240761 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9475964764 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.88D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000007 -0.000018 0.000070 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9409323. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. + Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1329 118. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 228. + Iteration 1 A^-1*A deviation from orthogonality is 7.20D-14 for 1295 1246. + Error on total polarization charges = 0.03897 + SCF Done: E(UPBE1PBE) = -495.324422867 A.U. after 13 cycles + NFock= 13 Conv=0.60D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000025376 -0.000015546 0.000027942 + 2 6 0.000053716 -0.000113373 -0.000018494 + 3 6 -0.000010676 0.000149866 0.000034409 + 4 7 0.000143746 -0.000153369 -0.000055317 + 5 6 0.000014423 0.000007619 0.000007493 + 6 6 -0.000230024 0.000177514 -0.000002805 + 7 6 0.000039011 -0.000164341 0.000002037 + 8 6 0.000037510 0.000001609 0.000011951 + 9 7 -0.000073238 0.000007705 0.000082748 + 10 8 -0.000006351 -0.000015871 -0.000021607 + 11 6 -0.000011148 0.000143265 0.000096403 + 12 1 -0.000001924 0.000018483 -0.000015212 + 13 1 -0.000005067 0.000019312 -0.000001543 + 14 1 0.000007820 0.000007077 -0.000003749 + 15 1 0.000007870 -0.000002879 -0.000008234 + 16 1 0.000001551 0.000001048 0.000003737 + 17 1 0.000013013 0.000009354 0.000001227 + 18 1 0.000006482 -0.000001052 -0.000008890 + 19 1 0.000033636 -0.000031249 0.000002352 + 20 1 0.000004692 -0.000035704 -0.000050521 + 21 1 0.000013878 0.000007770 -0.000011601 + 22 1 -0.000013544 -0.000017237 -0.000072326 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000230024 RMS 0.000062796 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000163084 RMS 0.000027492 + Search for a local minimum. + Step number 12 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + DE= -2.29D-06 DEPred=-1.89D-06 R= 1.21D+00 + TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 1.4270D+00 8.8390D-02 + Trust test= 1.21D+00 RLast= 2.95D-02 DXMaxT set to 8.49D-01 + ITU= 1 1 1 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00140 0.00556 0.00926 0.01090 0.01249 + Eigenvalues --- 0.01707 0.01824 0.01965 0.02217 0.02302 + Eigenvalues --- 0.02370 0.02414 0.02444 0.02531 0.05409 + Eigenvalues --- 0.07229 0.07423 0.07591 0.07620 0.14921 + Eigenvalues --- 0.15875 0.16000 0.16000 0.16001 0.16003 + Eigenvalues --- 0.16007 0.16036 0.16079 0.16370 0.16968 + Eigenvalues --- 0.20198 0.23544 0.24221 0.24897 0.24957 + Eigenvalues --- 0.25063 0.25956 0.28547 0.33790 0.34721 + Eigenvalues --- 0.34767 0.34930 0.35036 0.35123 0.35373 + Eigenvalues --- 0.35761 0.35914 0.36240 0.38309 0.38970 + Eigenvalues --- 0.41587 0.44632 0.45531 0.46459 0.47412 + Eigenvalues --- 0.50513 0.54265 0.57608 0.63474 0.98122 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 + RFO step: Lambda=-1.41304367D-06. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.78265 -0.89920 0.25992 -0.14337 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00496811 RMS(Int)= 0.00003965 + Iteration 2 RMS(Cart)= 0.00003176 RMS(Int)= 0.00002622 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002622 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83342 -0.00000 0.00003 0.00000 0.00003 2.83345 + R2 2.07972 -0.00002 0.00001 -0.00004 -0.00003 2.07969 + R3 2.07965 -0.00001 0.00000 -0.00002 -0.00002 2.07964 + R4 2.07361 -0.00001 0.00000 -0.00002 -0.00002 2.07360 + R5 2.60786 0.00007 -0.00037 0.00034 -0.00003 2.60782 + R6 2.65704 -0.00005 0.00031 -0.00028 0.00004 2.65707 + R7 2.64465 -0.00005 0.00016 -0.00012 0.00005 2.64469 + R8 2.05534 -0.00001 0.00003 -0.00004 -0.00001 2.05533 + R9 2.73035 0.00000 -0.00034 0.00020 -0.00014 2.73021 + R10 2.54970 -0.00016 0.00052 -0.00053 -0.00000 2.54970 + R11 2.06849 -0.00001 0.00003 -0.00003 0.00001 2.06849 + R12 2.07889 -0.00000 0.00008 -0.00004 0.00004 2.07893 + R13 2.07897 -0.00001 0.00002 -0.00004 -0.00002 2.07895 + R14 2.59493 0.00009 -0.00025 0.00027 0.00002 2.59495 + R15 2.05771 -0.00000 -0.00003 0.00002 -0.00001 2.05770 + R16 2.79584 -0.00001 0.00028 -0.00024 0.00004 2.79588 + R17 2.73006 -0.00007 -0.00003 -0.00004 -0.00008 2.72998 + R18 2.55877 -0.00002 -0.00028 0.00011 -0.00017 2.55860 + R19 2.33505 -0.00001 0.00001 0.00003 0.00005 2.33510 + R20 1.90683 0.00001 -0.00002 0.00000 -0.00001 1.90681 + R21 1.90842 0.00001 -0.00003 0.00002 -0.00001 1.90841 + R22 2.05829 0.00001 -0.00008 0.00008 0.00000 2.05829 + A1 1.93144 -0.00001 -0.00005 0.00001 -0.00004 1.93140 + A2 1.93161 -0.00001 0.00003 -0.00006 -0.00003 1.93157 + A3 1.95053 -0.00000 0.00005 -0.00004 0.00001 1.95054 + A4 1.86726 0.00001 -0.00001 0.00005 0.00005 1.86731 + A5 1.89008 0.00001 -0.00006 0.00005 -0.00000 1.89008 + A6 1.89024 0.00000 0.00003 -0.00002 0.00001 1.89026 + A7 2.08872 0.00001 0.00014 -0.00008 0.00006 2.08878 + A8 2.10186 0.00001 -0.00025 0.00019 -0.00006 2.10179 + A9 2.09260 -0.00002 0.00011 -0.00011 0.00000 2.09261 + A10 2.10363 -0.00002 0.00017 -0.00019 -0.00002 2.10361 + A11 2.15628 0.00000 0.00008 0.00001 0.00008 2.15636 + A12 2.02328 0.00002 -0.00025 0.00019 -0.00006 2.02321 + A13 2.06340 -0.00002 0.00021 -0.00019 0.00001 2.06341 + A14 2.09435 0.00004 -0.00028 0.00027 -0.00000 2.09435 + A15 2.12544 -0.00002 0.00007 -0.00008 -0.00001 2.12543 + A16 1.91471 0.00001 0.00011 -0.00003 0.00008 1.91479 + A17 1.92364 0.00001 0.00034 -0.00014 0.00019 1.92383 + A18 1.92392 -0.00001 0.00012 -0.00017 -0.00005 1.92387 + A19 1.90429 -0.00000 -0.00021 0.00013 -0.00008 1.90421 + A20 1.90427 -0.00000 -0.00024 0.00016 -0.00009 1.90419 + A21 1.89267 -0.00000 -0.00012 0.00006 -0.00006 1.89261 + A22 2.13591 0.00000 -0.00001 0.00002 0.00001 2.13592 + A23 2.04067 0.00004 -0.00035 0.00036 0.00001 2.04068 + A24 2.10661 -0.00004 0.00036 -0.00038 -0.00002 2.10659 + A25 2.03448 0.00000 -0.00004 0.00006 0.00002 2.03450 + A26 2.07121 -0.00003 0.00024 -0.00025 -0.00001 2.07120 + A27 2.17750 0.00003 -0.00020 0.00019 -0.00001 2.17748 + A28 2.02666 0.00000 0.00008 -0.00004 0.00004 2.02671 + A29 2.14275 -0.00000 -0.00016 0.00014 -0.00002 2.14273 + A30 2.11377 0.00000 0.00007 -0.00010 -0.00003 2.11374 + A31 2.14887 0.00005 0.00026 0.00021 0.00031 2.14918 + A32 2.07411 -0.00004 0.00026 -0.00020 -0.00009 2.07402 + A33 2.05990 -0.00000 0.00021 0.00000 0.00006 2.05996 + A34 2.06866 0.00003 -0.00023 0.00026 0.00002 2.06869 + A35 2.08144 -0.00003 0.00002 -0.00011 -0.00009 2.08136 + A36 2.13307 -0.00001 0.00021 -0.00015 0.00007 2.13314 + D1 -2.10682 -0.00000 0.00035 -0.00017 0.00018 -2.10664 + D2 1.03493 -0.00000 0.00012 -0.00005 0.00008 1.03500 + D3 2.10945 -0.00000 0.00038 -0.00021 0.00017 2.10962 + D4 -1.03199 -0.00000 0.00015 -0.00009 0.00006 -1.03193 + D5 0.00116 0.00000 0.00028 -0.00012 0.00016 0.00132 + D6 -3.14029 0.00000 0.00005 0.00001 0.00006 -3.14023 + D7 3.14087 0.00001 -0.00038 0.00036 -0.00003 3.14085 + D8 0.00010 -0.00000 -0.00026 -0.00007 -0.00032 -0.00023 + D9 -0.00087 0.00001 -0.00015 0.00023 0.00008 -0.00079 + D10 3.14154 -0.00000 -0.00003 -0.00019 -0.00022 3.14132 + D11 -3.14137 -0.00000 -0.00040 0.00021 -0.00019 -3.14156 + D12 -0.00253 0.00003 0.00005 0.00032 0.00036 -0.00216 + D13 0.00038 -0.00000 -0.00063 0.00033 -0.00030 0.00008 + D14 3.13922 0.00003 -0.00019 0.00044 0.00026 3.13948 + D15 -3.14018 -0.00000 -0.00032 -0.00043 -0.00075 -3.14093 + D16 0.00107 -0.00002 0.00072 -0.00077 -0.00005 0.00102 + D17 0.00065 0.00001 -0.00044 -0.00004 -0.00048 0.00018 + D18 -3.14127 -0.00000 0.00060 -0.00038 0.00022 -3.14105 + D19 -3.13797 -0.00001 -0.00192 -0.00026 -0.00217 -3.14014 + D20 -1.04077 -0.00001 -0.00189 -0.00020 -0.00210 -1.04287 + D21 1.04787 -0.00001 -0.00176 -0.00033 -0.00208 1.04578 + D22 0.00397 0.00000 -0.00297 0.00009 -0.00288 0.00109 + D23 2.10116 0.00000 -0.00295 0.00015 -0.00281 2.09836 + D24 -2.09338 -0.00000 -0.00282 0.00002 -0.00279 -2.09618 + D25 -0.00078 0.00001 -0.00046 0.00073 0.00027 -0.00051 + D26 3.14107 0.00001 -0.00043 0.00033 -0.00010 3.14096 + D27 3.14046 0.00000 0.00061 0.00038 0.00099 3.14145 + D28 -0.00088 -0.00000 0.00064 -0.00003 0.00062 -0.00026 + D29 -3.14110 -0.00001 -0.00035 -0.00069 -0.00104 3.14105 + D30 0.00029 -0.00000 -0.00034 -0.00016 -0.00049 -0.00020 + D31 0.00023 0.00000 -0.00038 -0.00027 -0.00065 -0.00042 + D32 -3.14157 0.00000 -0.00037 0.00026 -0.00011 3.14151 + D33 3.13715 0.00001 0.00624 0.00011 0.00636 -3.13968 + D34 -0.00616 -0.00000 0.00757 -0.00002 0.00754 0.00139 + D35 -0.00423 0.00000 0.00623 -0.00046 0.00578 0.00154 + D36 3.13565 -0.00000 0.00756 -0.00059 0.00697 -3.14057 + D37 -0.00008 -0.00000 0.00088 -0.00038 0.00050 0.00042 + D38 -3.13884 -0.00004 0.00042 -0.00049 -0.00007 -3.13891 + D39 3.14129 -0.00000 0.00089 0.00020 0.00109 -3.14080 + D40 0.00254 -0.00003 0.00043 0.00009 0.00052 0.00305 + D41 -0.01850 0.00004 0.01325 0.00055 0.01379 -0.00471 + D42 -3.13314 -0.00001 -0.00629 0.00037 -0.00592 -3.13906 + D43 3.12477 0.00005 0.01195 0.00068 0.01263 3.13739 + D44 0.01014 -0.00001 -0.00759 0.00051 -0.00709 0.00305 + Item Value Threshold Converged? + Maximum Force 0.000163 0.000450 YES + RMS Force 0.000027 0.000300 YES + Maximum Displacement 0.034679 0.001800 NO + RMS Displacement 0.004968 0.001200 NO + Predicted change in Energy=-7.008500D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227180 -1.808972 0.220788 + 2 6 0 -1.163549 -0.755473 0.136984 + 3 6 0 -1.523921 0.572508 0.032102 + 4 7 0 -0.545880 1.570461 -0.046368 + 5 6 0 -0.978911 2.944589 -0.154067 + 6 6 0 0.761342 1.237327 -0.020916 + 7 6 0 1.186639 -0.064339 0.081257 + 8 6 0 2.649803 -0.283145 0.096901 + 9 7 0 3.059091 -1.569974 0.195595 + 10 8 0 3.465290 0.642405 0.024464 + 11 6 0 0.196116 -1.112631 0.164575 + 12 1 0 -2.131678 -2.383791 1.154394 + 13 1 0 -2.130757 -2.525244 -0.609120 + 14 1 0 -3.234033 -1.374151 0.185495 + 15 1 0 -2.555874 0.914997 0.005265 + 16 1 0 -0.106460 3.603473 -0.207423 + 17 1 0 -1.589184 3.081251 -1.059141 + 18 1 0 -1.586365 3.221655 0.720305 + 19 1 0 1.479425 2.053317 -0.085655 + 20 1 0 2.420465 -2.348542 0.260023 + 21 1 0 4.049616 -1.766086 0.212129 + 22 1 0 0.468703 -2.163736 0.249614 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499398 0.000000 + 3 C 2.490305 1.380001 0.000000 + 4 N 3.784007 2.413525 1.399512 0.000000 + 5 C 4.928999 3.716082 2.440997 1.444764 0.000000 + 6 C 4.274298 2.775138 2.380594 1.349243 2.441506 + 7 C 3.836323 2.450338 2.784803 2.385473 3.714651 + 8 C 5.111601 3.842701 4.261023 3.697130 4.863005 + 9 N 5.291731 4.300876 5.061715 4.787139 6.067042 + 10 O 6.200969 4.836618 4.989707 4.117741 5.008278 + 11 C 2.521987 1.406063 2.411591 2.791781 4.235949 + 12 H 1.100527 2.150306 3.220033 4.426364 5.606477 + 13 H 1.100496 2.150407 3.221099 4.427564 5.608288 + 14 H 1.097300 2.161485 2.595667 3.993829 4.883891 + 15 H 2.752180 2.178621 1.087633 2.114799 2.575159 + 16 H 5.828841 4.498496 3.354597 2.086185 1.094598 + 17 H 5.095050 4.041328 2.736579 2.096826 1.100122 + 18 H 5.095819 4.041855 2.737792 2.096864 1.100133 + 19 H 5.361912 3.863183 3.350635 2.082440 2.615810 + 20 H 4.679026 3.924050 4.913519 4.924598 6.304322 + 21 H 6.276949 5.310751 6.046962 5.684888 6.900046 + 22 H 2.719278 2.158735 3.391886 3.880878 5.324804 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373191 0.000000 + 8 C 2.427344 1.479517 0.000000 + 9 N 3.634208 2.405429 1.353952 0.000000 + 10 O 2.768994 2.386413 1.235682 2.255860 0.000000 + 11 C 2.424086 1.444643 2.590985 2.899439 3.713123 + 12 H 4.781571 4.188401 5.328561 5.340943 6.462248 + 13 H 4.781962 4.187814 5.327215 5.338036 6.461514 + 14 H 4.777598 4.611812 5.984786 6.296178 6.998097 + 15 H 3.332942 3.869273 5.342566 6.143219 6.027362 + 16 H 2.527155 3.899781 4.774453 6.078461 4.645331 + 17 H 3.162742 4.347464 5.533950 6.694380 5.715758 + 18 H 3.162072 4.346918 5.533297 6.694423 5.714539 + 19 H 1.088886 2.144307 2.619573 3.962661 2.438536 + 20 H 3.961070 2.602282 2.084484 1.009040 3.176935 + 21 H 4.459545 3.333123 2.042515 1.009888 2.485454 + 22 H 3.424333 2.225139 2.883946 2.658116 4.111527 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830939 0.000000 + 13 H 2.829914 1.769178 0.000000 + 14 H 3.440168 1.781383 1.781473 0.000000 + 15 H 3.422003 3.518870 3.520433 2.394281 0.000000 + 16 H 4.740420 6.465554 6.466863 5.891760 3.643181 + 17 H 4.719473 5.921210 5.650540 4.909710 2.600020 + 18 H 4.719335 5.648613 5.923730 4.911442 2.602288 + 19 H 3.425307 5.853692 5.854114 5.834188 4.193766 + 20 H 2.546432 4.639304 4.636837 5.738322 5.956471 + 21 H 3.908801 6.283137 6.280746 7.294235 7.131865 + 22 H 1.089200 2.762070 2.761395 3.786530 4.322773 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787907 0.000000 + 18 H 1.787899 1.784979 0.000000 + 19 H 2.221001 3.379451 3.378411 0.000000 + 20 H 6.483082 6.877510 6.877038 4.514578 0.000000 + 21 H 6.803025 7.543797 7.543215 4.613284 1.730804 + 22 H 5.813811 5.784257 5.783364 4.349426 1.960520 + 21 22 + 21 H 0.000000 + 22 H 3.603120 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157122 2.467828 -0.000242 + 2 6 0 -1.350273 1.204029 -0.000038 + 3 6 0 -1.993165 -0.017073 0.000799 + 4 7 0 -1.257638 -1.207717 0.000103 + 5 6 0 -1.981536 -2.458042 0.000191 + 6 6 0 0.091005 -1.167491 -0.000205 + 7 6 0 0.791469 0.013611 -0.000454 + 8 6 0 2.267195 -0.092225 -0.000060 + 9 7 0 2.948746 1.077677 0.002011 + 10 8 0 2.859985 -1.176434 -0.000973 + 11 6 0 0.054817 1.256325 -0.000638 + 12 1 0 -1.923336 3.077642 -0.886036 + 13 1 0 -1.920450 3.079968 0.883138 + 14 1 0 -3.234993 2.262258 0.001677 + 15 1 0 -3.075259 -0.126688 0.001539 + 16 1 0 -1.274712 -3.293832 0.001096 + 17 1 0 -2.621648 -2.526888 0.892260 + 18 1 0 -2.620396 -2.527793 -0.892718 + 19 1 0 0.612758 -2.123235 -0.000136 + 20 1 0 2.496364 1.979623 -0.000742 + 21 1 0 3.958334 1.053164 0.000110 + 22 1 0 0.551358 2.225756 -0.003308 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655431 0.8635933 0.5605028 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9688620937 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9490246315 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9494967088 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.88D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000009 -0.000018 0.000001 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9398700. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1084. + Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1417 599. + Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1264. + Iteration 1 A^-1*A deviation from orthogonality is 2.60D-14 for 1336 1245. + Error on total polarization charges = 0.03897 + SCF Done: E(UPBE1PBE) = -495.324423713 A.U. after 11 cycles + NFock= 11 Conv=0.96D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000016713 0.000004001 0.000022529 + 2 6 0.000056267 -0.000128801 -0.000021276 + 3 6 -0.000000553 0.000166708 0.000019049 + 4 7 0.000145899 -0.000189517 -0.000027427 + 5 6 -0.000004472 0.000062156 0.000003248 + 6 6 -0.000214692 0.000160245 -0.000013112 + 7 6 0.000050762 -0.000143081 0.000007988 + 8 6 0.000016991 0.000071607 0.000006863 + 9 7 -0.000037859 -0.000043270 0.000041820 + 10 8 -0.000024138 -0.000029113 -0.000013277 + 11 6 -0.000036608 0.000122917 0.000051320 + 12 1 -0.000002838 0.000010915 -0.000008845 + 13 1 -0.000004768 0.000013409 -0.000003722 + 14 1 0.000002926 0.000010597 -0.000002856 + 15 1 0.000002387 -0.000007575 0.000001358 + 16 1 0.000006328 -0.000006595 0.000000990 + 17 1 0.000012114 -0.000002033 0.000002728 + 18 1 0.000006643 -0.000001952 -0.000005091 + 19 1 0.000035025 -0.000027214 0.000004497 + 20 1 -0.000007341 -0.000027117 -0.000018921 + 21 1 0.000017021 -0.000002550 -0.000005722 + 22 1 -0.000002380 -0.000013741 -0.000042142 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000214692 RMS 0.000060758 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000154616 RMS 0.000025438 + Search for a local minimum. + Step number 13 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + 13 + DE= -8.46D-07 DEPred=-7.01D-07 R= 1.21D+00 + Trust test= 1.21D+00 RLast= 2.57D-02 DXMaxT set to 8.49D-01 + ITU= 0 1 1 1 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00130 0.00546 0.00881 0.01015 0.01168 + Eigenvalues --- 0.01707 0.01794 0.01961 0.02217 0.02311 + Eigenvalues --- 0.02370 0.02382 0.02442 0.02523 0.05404 + Eigenvalues --- 0.07229 0.07423 0.07592 0.07620 0.14934 + Eigenvalues --- 0.15986 0.16000 0.16000 0.16002 0.16003 + Eigenvalues --- 0.16010 0.16072 0.16124 0.16342 0.16400 + Eigenvalues --- 0.20330 0.23514 0.23807 0.24836 0.24979 + Eigenvalues --- 0.25079 0.26020 0.28482 0.33808 0.34721 + Eigenvalues --- 0.34776 0.34928 0.35032 0.35118 0.35366 + Eigenvalues --- 0.35760 0.35913 0.36241 0.38345 0.39261 + Eigenvalues --- 0.41712 0.44753 0.45603 0.46490 0.47230 + Eigenvalues --- 0.49552 0.54262 0.57429 0.58557 0.98425 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 + RFO step: Lambda=-3.84961203D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 10 + DidBck=T Rises=F RFO-DIIS coefs: 0.77785 0.68904 -0.51074 0.04385 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00110081 RMS(Int)= 0.00001249 + Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00001233 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001233 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83345 -0.00001 0.00001 -0.00001 0.00000 2.83345 + R2 2.07969 -0.00001 0.00000 -0.00003 -0.00003 2.07966 + R3 2.07964 -0.00000 0.00000 -0.00001 -0.00001 2.07962 + R4 2.07360 -0.00001 0.00000 -0.00002 -0.00002 2.07358 + R5 2.60782 0.00007 -0.00024 0.00029 0.00006 2.60788 + R6 2.65707 -0.00006 0.00020 -0.00025 -0.00005 2.65702 + R7 2.64469 -0.00006 0.00009 -0.00012 -0.00003 2.64467 + R8 2.05533 -0.00000 0.00002 -0.00003 -0.00001 2.05532 + R9 2.73021 0.00004 -0.00021 0.00019 -0.00002 2.73019 + R10 2.54970 -0.00015 0.00033 -0.00047 -0.00014 2.54956 + R11 2.06849 -0.00001 0.00002 -0.00003 -0.00001 2.06848 + R12 2.07893 -0.00001 0.00004 -0.00003 0.00000 2.07893 + R13 2.07895 -0.00000 0.00002 -0.00003 -0.00001 2.07894 + R14 2.59495 0.00008 -0.00016 0.00025 0.00009 2.59504 + R15 2.05770 0.00000 -0.00002 0.00001 -0.00000 2.05769 + R16 2.79588 -0.00002 0.00018 -0.00021 -0.00003 2.79585 + R17 2.72998 -0.00006 -0.00003 -0.00006 -0.00009 2.72989 + R18 2.55860 0.00004 -0.00013 0.00012 -0.00001 2.55858 + R19 2.33510 -0.00003 -0.00001 0.00001 0.00001 2.33511 + R20 1.90681 0.00002 -0.00000 0.00002 0.00002 1.90683 + R21 1.90841 0.00002 -0.00000 0.00003 0.00003 1.90844 + R22 2.05829 0.00001 -0.00005 0.00006 0.00001 2.05829 + A1 1.93140 -0.00000 -0.00003 0.00001 -0.00001 1.93139 + A2 1.93157 -0.00001 0.00001 -0.00006 -0.00006 1.93152 + A3 1.95054 -0.00000 0.00003 -0.00004 -0.00001 1.95053 + A4 1.86731 0.00001 -0.00001 0.00005 0.00004 1.86735 + A5 1.89008 0.00001 -0.00002 0.00006 0.00003 1.89011 + A6 1.89026 0.00000 0.00001 -0.00001 0.00000 1.89026 + A7 2.08878 0.00000 0.00009 -0.00006 0.00003 2.08881 + A8 2.10179 0.00002 -0.00016 0.00016 -0.00000 2.10179 + A9 2.09261 -0.00003 0.00007 -0.00010 -0.00003 2.09258 + A10 2.10361 -0.00002 0.00011 -0.00017 -0.00006 2.10355 + A11 2.15636 -0.00000 0.00004 -0.00002 0.00003 2.15639 + A12 2.02321 0.00002 -0.00015 0.00019 0.00003 2.02325 + A13 2.06341 -0.00003 0.00013 -0.00017 -0.00004 2.06337 + A14 2.09435 0.00004 -0.00017 0.00025 0.00007 2.09442 + A15 2.12543 -0.00002 0.00004 -0.00008 -0.00003 2.12539 + A16 1.91479 -0.00000 0.00007 -0.00002 0.00004 1.91483 + A17 1.92383 -0.00001 0.00018 -0.00013 0.00005 1.92388 + A18 1.92387 -0.00000 0.00012 -0.00012 0.00000 1.92387 + A19 1.90421 0.00000 -0.00014 0.00010 -0.00004 1.90418 + A20 1.90419 0.00001 -0.00016 0.00013 -0.00003 1.90416 + A21 1.89261 0.00000 -0.00008 0.00005 -0.00003 1.89257 + A22 2.13592 0.00000 -0.00001 0.00001 -0.00000 2.13591 + A23 2.04068 0.00004 -0.00022 0.00035 0.00013 2.04081 + A24 2.10659 -0.00004 0.00023 -0.00035 -0.00012 2.10647 + A25 2.03450 0.00000 -0.00001 0.00004 0.00003 2.03453 + A26 2.07120 -0.00002 0.00015 -0.00021 -0.00006 2.07114 + A27 2.17748 0.00002 -0.00015 0.00018 0.00003 2.17751 + A28 2.02671 -0.00001 0.00003 -0.00004 -0.00001 2.02669 + A29 2.14273 -0.00000 -0.00009 0.00007 -0.00002 2.14271 + A30 2.11374 0.00001 0.00006 -0.00003 0.00003 2.11378 + A31 2.14918 0.00002 0.00006 0.00020 0.00018 2.14937 + A32 2.07402 -0.00002 0.00010 -0.00020 -0.00017 2.07385 + A33 2.05996 0.00000 0.00007 0.00001 0.00001 2.05997 + A34 2.06869 0.00003 -0.00015 0.00023 0.00008 2.06876 + A35 2.08136 -0.00001 0.00004 -0.00010 -0.00006 2.08129 + A36 2.13314 -0.00001 0.00012 -0.00013 -0.00001 2.13313 + D1 -2.10664 -0.00000 0.00006 -0.00014 -0.00008 -2.10671 + D2 1.03500 -0.00000 -0.00006 -0.00018 -0.00024 1.03476 + D3 2.10962 -0.00000 0.00008 -0.00017 -0.00009 2.10953 + D4 -1.03193 -0.00001 -0.00004 -0.00021 -0.00025 -1.03218 + D5 0.00132 0.00000 0.00004 -0.00009 -0.00005 0.00127 + D6 -3.14023 -0.00000 -0.00009 -0.00012 -0.00021 -3.14044 + D7 3.14085 0.00001 -0.00010 0.00033 0.00023 3.14107 + D8 -0.00023 -0.00000 -0.00010 -0.00007 -0.00016 -0.00039 + D9 -0.00079 0.00001 0.00002 0.00037 0.00039 -0.00040 + D10 3.14132 0.00000 0.00003 -0.00003 0.00000 3.14132 + D11 -3.14156 0.00000 -0.00023 0.00018 -0.00005 3.14157 + D12 -0.00216 0.00002 0.00061 0.00046 0.00107 -0.00109 + D13 0.00008 -0.00000 -0.00036 0.00014 -0.00022 -0.00014 + D14 3.13948 0.00002 0.00049 0.00042 0.00091 3.14038 + D15 -3.14093 -0.00001 0.00015 -0.00036 -0.00021 -3.14114 + D16 0.00102 -0.00001 0.00031 -0.00070 -0.00039 0.00063 + D17 0.00018 0.00000 0.00015 0.00000 0.00015 0.00033 + D18 -3.14105 -0.00000 0.00031 -0.00034 -0.00003 -3.14108 + D19 -3.14014 -0.00000 -0.00066 -0.00025 -0.00091 -3.14105 + D20 -1.04287 -0.00000 -0.00068 -0.00022 -0.00089 -1.04376 + D21 1.04578 -0.00001 -0.00058 -0.00032 -0.00090 1.04488 + D22 0.00109 0.00000 -0.00083 0.00010 -0.00073 0.00036 + D23 2.09836 0.00000 -0.00084 0.00013 -0.00071 2.09764 + D24 -2.09618 -0.00000 -0.00075 0.00003 -0.00072 -2.09690 + D25 -0.00051 0.00000 -0.00031 0.00052 0.00021 -0.00030 + D26 3.14096 0.00001 -0.00011 0.00034 0.00023 3.14119 + D27 3.14145 -0.00000 -0.00014 0.00017 0.00003 3.14148 + D28 -0.00026 -0.00000 0.00005 -0.00001 0.00004 -0.00021 + D29 3.14105 0.00000 0.00028 -0.00035 -0.00007 3.14098 + D30 -0.00020 0.00000 -0.00003 -0.00001 -0.00004 -0.00025 + D31 -0.00042 -0.00000 0.00008 -0.00016 -0.00008 -0.00050 + D32 3.14151 0.00000 -0.00023 0.00017 -0.00006 3.14145 + D33 -3.13968 -0.00000 0.00138 -0.00018 0.00120 -3.13848 + D34 0.00139 -0.00001 0.00181 -0.00025 0.00156 0.00294 + D35 0.00154 -0.00000 0.00171 -0.00053 0.00118 0.00272 + D36 -3.14057 -0.00001 0.00214 -0.00061 0.00153 -3.13904 + D37 0.00042 -0.00000 0.00036 -0.00032 0.00004 0.00046 + D38 -3.13891 -0.00002 -0.00050 -0.00061 -0.00112 -3.14003 + D39 -3.14080 -0.00000 0.00002 0.00005 0.00007 -3.14073 + D40 0.00305 -0.00002 -0.00084 -0.00025 -0.00109 0.00196 + D41 -0.00471 0.00001 0.00359 0.00042 0.00402 -0.00069 + D42 -3.13906 -0.00001 -0.00188 0.00024 -0.00164 -3.14070 + D43 3.13739 0.00002 0.00317 0.00050 0.00367 3.14107 + D44 0.00305 -0.00000 -0.00230 0.00032 -0.00199 0.00106 + Item Value Threshold Converged? + Maximum Force 0.000155 0.000450 YES + RMS Force 0.000025 0.000300 YES + Maximum Displacement 0.008009 0.001800 NO + RMS Displacement 0.001101 0.001200 YES + Predicted change in Energy=-1.770185D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227153 -1.808965 0.221236 + 2 6 0 -1.163562 -0.755427 0.137415 + 3 6 0 -1.523950 0.572561 0.032295 + 4 7 0 -0.545868 1.570432 -0.046461 + 5 6 0 -0.978882 2.944516 -0.154666 + 6 6 0 0.761289 1.237379 -0.020610 + 7 6 0 1.186625 -0.064289 0.082017 + 8 6 0 2.649769 -0.283085 0.097984 + 9 7 0 3.059024 -1.569994 0.195662 + 10 8 0 3.465252 0.642588 0.027038 + 11 6 0 0.196092 -1.112496 0.165427 + 12 1 0 -2.131683 -2.383681 1.154889 + 13 1 0 -2.130596 -2.525264 -0.608625 + 14 1 0 -3.234011 -1.374191 0.185801 + 15 1 0 -2.555890 0.915043 0.005128 + 16 1 0 -0.106455 3.603484 -0.207268 + 17 1 0 -1.588347 3.081121 -1.060296 + 18 1 0 -1.587156 3.221613 0.719120 + 19 1 0 1.479457 2.053289 -0.085372 + 20 1 0 2.420505 -2.349007 0.255785 + 21 1 0 4.049592 -1.766062 0.210913 + 22 1 0 0.468648 -2.163667 0.249789 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499398 0.000000 + 3 C 2.490353 1.380030 0.000000 + 4 N 3.784007 2.413499 1.399498 0.000000 + 5 C 4.929002 3.716045 2.440947 1.444754 0.000000 + 6 C 4.274282 2.775121 2.380567 1.349167 2.441410 + 7 C 3.836295 2.450330 2.784828 2.385446 3.714612 + 8 C 5.111543 3.842675 4.261029 3.697091 4.862956 + 9 N 5.291638 4.300830 5.061707 4.787081 6.066977 + 10 O 6.200911 4.836584 4.989696 4.117690 5.008214 + 11 C 2.521963 1.406037 2.411573 2.791685 4.235843 + 12 H 1.100510 2.150284 3.220082 4.426405 5.606564 + 13 H 1.100489 2.150361 3.221074 4.427428 5.608120 + 14 H 1.097291 2.161474 2.595711 3.993853 4.883928 + 15 H 2.752270 2.178658 1.087627 2.114802 2.575121 + 16 H 5.828857 4.498487 3.354575 2.086203 1.094594 + 17 H 5.095423 4.041541 2.736928 2.096856 1.100124 + 18 H 5.095508 4.041616 2.737371 2.096853 1.100128 + 19 H 5.361900 3.863168 3.350650 2.082452 2.615820 + 20 H 4.679056 3.924161 4.913678 4.924705 6.304418 + 21 H 6.276901 5.310721 6.046936 5.684777 6.899909 + 22 H 2.719186 2.158674 3.391857 3.880786 5.324702 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373238 0.000000 + 8 C 2.427392 1.479499 0.000000 + 9 N 3.634240 2.405398 1.353944 0.000000 + 10 O 2.769018 2.386386 1.235685 2.255876 0.000000 + 11 C 2.424041 1.444594 2.590946 2.899413 3.713069 + 12 H 4.781544 4.188293 5.328398 5.340940 6.461891 + 13 H 4.781866 4.187760 5.327152 5.337749 6.461646 + 14 H 4.777586 4.611793 5.984738 6.296088 6.998051 + 15 H 3.332903 3.869292 5.342567 6.143205 6.027343 + 16 H 2.527107 3.899782 4.774449 6.078444 4.645308 + 17 H 3.162455 4.347293 5.533635 6.693904 5.715557 + 18 H 3.162211 4.347058 5.533556 6.694810 5.714645 + 19 H 1.088884 2.144273 2.619522 3.962599 2.438461 + 20 H 3.961257 2.602420 2.084585 1.009050 3.177021 + 21 H 4.459507 3.333051 2.042420 1.009902 2.485329 + 22 H 3.424305 2.225090 2.883907 2.658086 4.111486 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830809 0.000000 + 13 H 2.829937 1.769189 0.000000 + 14 H 3.440131 1.781384 1.781462 0.000000 + 15 H 3.421990 3.519017 3.520409 2.394385 0.000000 + 16 H 4.740349 6.465537 6.466821 5.891804 3.643153 + 17 H 4.719433 5.921682 5.650628 4.910272 2.600608 + 18 H 4.719221 5.648515 5.923244 4.911005 2.601633 + 19 H 3.425219 5.853656 5.854009 5.834204 4.193784 + 20 H 2.546593 4.640259 4.635816 5.738355 5.956623 + 21 H 3.908796 6.283368 6.280347 7.294181 7.131835 + 22 H 1.089203 2.762125 2.761104 3.786430 4.322747 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787882 0.000000 + 18 H 1.787875 1.784954 0.000000 + 19 H 2.221053 3.379102 3.378802 0.000000 + 20 H 6.483216 6.876718 6.878069 4.514662 0.000000 + 21 H 6.802913 7.543044 7.543746 4.613114 1.730828 + 22 H 5.813748 5.784060 5.783410 4.349343 1.960646 + 21 22 + 21 H 0.000000 + 22 H 3.603160 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157046 2.467872 -0.000687 + 2 6 0 -1.350260 1.204032 -0.000306 + 3 6 0 -1.993187 -0.017085 0.000651 + 4 7 0 -1.257622 -1.207688 0.000397 + 5 6 0 -1.981519 -2.458003 0.000860 + 6 6 0 0.090947 -1.167512 -0.000054 + 7 6 0 0.791471 0.013610 -0.000625 + 8 6 0 2.267179 -0.092225 -0.000267 + 9 7 0 2.948712 1.077675 0.002948 + 10 8 0 2.859949 -1.176447 -0.002554 + 11 6 0 0.054807 1.256259 -0.001059 + 12 1 0 -1.923134 3.077586 -0.886495 + 13 1 0 -1.920400 3.080015 0.882690 + 14 1 0 -3.234916 2.262351 0.001169 + 15 1 0 -3.075276 -0.126707 0.001511 + 16 1 0 -1.274734 -3.293821 0.001149 + 17 1 0 -2.621012 -2.527000 0.893363 + 18 1 0 -2.621021 -2.527648 -0.891591 + 19 1 0 0.612788 -2.123206 0.000153 + 20 1 0 2.496472 1.979706 0.004429 + 21 1 0 3.958313 1.053000 0.002520 + 22 1 0 0.551334 2.225702 -0.002959 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655513 0.8636118 0.5605119 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9729703921 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9531328402 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9536047642 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.88D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000001 -0.000003 0.000005 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9409323. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 909. + Iteration 1 A*A^-1 deviation from orthogonality is 4.53D-15 for 1382 104. + Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1521. + Iteration 1 A^-1*A deviation from orthogonality is 3.12D-14 for 1254 1244. + Error on total polarization charges = 0.03897 + SCF Done: E(UPBE1PBE) = -495.324423908 A.U. after 11 cycles + NFock= 11 Conv=0.50D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000009259 0.000015627 0.000011498 + 2 6 0.000044995 -0.000100901 -0.000001944 + 3 6 -0.000001187 0.000126684 0.000000178 + 4 7 0.000109492 -0.000147808 -0.000005079 + 5 6 -0.000013020 0.000078903 -0.000004512 + 6 6 -0.000142943 0.000098606 -0.000002500 + 7 6 0.000047415 -0.000085666 0.000004864 + 8 6 -0.000015379 0.000078276 -0.000000436 + 9 7 0.000003762 -0.000051616 0.000028798 + 10 8 -0.000015448 -0.000034384 -0.000006858 + 11 6 -0.000047046 0.000075514 0.000008411 + 12 1 -0.000004379 0.000004768 -0.000002967 + 13 1 -0.000006686 0.000006920 -0.000004899 + 14 1 -0.000002970 0.000011779 -0.000002573 + 15 1 0.000000659 -0.000005374 0.000005037 + 16 1 0.000011840 -0.000008863 0.000000262 + 17 1 0.000010115 -0.000006472 0.000001456 + 18 1 0.000007929 -0.000005439 -0.000001746 + 19 1 0.000026802 -0.000017231 0.000001743 + 20 1 -0.000008337 -0.000010798 -0.000007431 + 21 1 0.000004190 -0.000011409 -0.000005635 + 22 1 -0.000000546 -0.000011116 -0.000015667 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000147808 RMS 0.000044508 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000104816 RMS 0.000018273 + Search for a local minimum. + Step number 14 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + 13 14 + DE= -1.95D-07 DEPred=-1.77D-07 R= 1.10D+00 + Trust test= 1.10D+00 RLast= 7.30D-03 DXMaxT set to 8.49D-01 + ITU= 0 0 1 1 1 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00138 0.00480 0.00857 0.01031 0.01153 + Eigenvalues --- 0.01707 0.01788 0.01958 0.02224 0.02299 + Eigenvalues --- 0.02366 0.02382 0.02441 0.02522 0.05403 + Eigenvalues --- 0.07225 0.07423 0.07589 0.07620 0.14777 + Eigenvalues --- 0.15472 0.15996 0.16000 0.16001 0.16004 + Eigenvalues --- 0.16006 0.16018 0.16097 0.16304 0.16375 + Eigenvalues --- 0.20317 0.22863 0.23575 0.24938 0.25004 + Eigenvalues --- 0.25081 0.26041 0.28414 0.33809 0.34721 + Eigenvalues --- 0.34781 0.34924 0.35032 0.35110 0.35362 + Eigenvalues --- 0.35763 0.35912 0.36264 0.38120 0.39298 + Eigenvalues --- 0.41609 0.44652 0.45552 0.45805 0.46494 + Eigenvalues --- 0.48257 0.54169 0.54586 0.58601 0.98239 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 + RFO step: Lambda=-1.90190817D-07. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 2.69029 -2.00000 -0.04311 0.59196 -0.23915 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00081140 RMS(Int)= 0.00000256 + Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000254 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83345 -0.00001 -0.00002 -0.00000 -0.00002 2.83343 + R2 2.07966 -0.00000 -0.00002 0.00000 -0.00002 2.07964 + R3 2.07962 0.00000 -0.00001 0.00001 0.00001 2.07963 + R4 2.07358 0.00000 -0.00001 0.00000 -0.00001 2.07357 + R5 2.60788 0.00006 0.00009 0.00009 0.00017 2.60805 + R6 2.65702 -0.00004 -0.00005 -0.00010 -0.00015 2.65688 + R7 2.64467 -0.00004 -0.00008 -0.00001 -0.00009 2.64458 + R8 2.05532 -0.00000 -0.00001 -0.00001 -0.00002 2.05530 + R9 2.73019 0.00005 0.00007 0.00008 0.00015 2.73034 + R10 2.54956 -0.00010 -0.00015 -0.00014 -0.00029 2.54927 + R11 2.06848 -0.00000 -0.00002 -0.00000 -0.00002 2.06847 + R12 2.07893 -0.00000 -0.00002 0.00000 -0.00002 2.07892 + R13 2.07894 -0.00000 -0.00001 -0.00001 -0.00002 2.07892 + R14 2.59504 0.00005 0.00011 0.00004 0.00015 2.59519 + R15 2.05769 0.00000 -0.00000 0.00001 0.00001 2.05770 + R16 2.79585 -0.00002 -0.00004 -0.00008 -0.00012 2.79573 + R17 2.72989 -0.00002 -0.00010 0.00006 -0.00004 2.72984 + R18 2.55858 0.00005 0.00007 0.00005 0.00012 2.55870 + R19 2.33511 -0.00003 -0.00003 0.00001 -0.00002 2.33509 + R20 1.90683 0.00000 0.00003 -0.00001 0.00001 1.90684 + R21 1.90844 0.00001 0.00004 -0.00002 0.00002 1.90846 + R22 2.05829 0.00001 0.00003 -0.00000 0.00003 2.05832 + A1 1.93139 0.00000 0.00002 0.00001 0.00003 1.93142 + A2 1.93152 -0.00000 -0.00006 0.00001 -0.00005 1.93146 + A3 1.95053 -0.00000 -0.00001 -0.00002 -0.00003 1.95050 + A4 1.86735 0.00000 0.00002 0.00001 0.00003 1.86738 + A5 1.89011 0.00000 0.00004 0.00002 0.00006 1.89017 + A6 1.89026 0.00000 -0.00001 -0.00002 -0.00002 1.89024 + A7 2.08881 -0.00000 0.00000 -0.00005 -0.00004 2.08877 + A8 2.10179 0.00002 0.00005 0.00005 0.00010 2.10189 + A9 2.09258 -0.00002 -0.00006 -0.00000 -0.00006 2.09252 + A10 2.10355 -0.00001 -0.00003 -0.00007 -0.00010 2.10345 + A11 2.15639 -0.00001 -0.00004 0.00001 -0.00003 2.15636 + A12 2.02325 0.00002 0.00007 0.00005 0.00012 2.02337 + A13 2.06337 -0.00002 -0.00004 -0.00007 -0.00011 2.06326 + A14 2.09442 0.00003 0.00009 0.00006 0.00015 2.09457 + A15 2.12539 -0.00001 -0.00005 0.00001 -0.00004 2.12535 + A16 1.91483 -0.00001 -0.00001 -0.00002 -0.00003 1.91480 + A17 1.92388 -0.00001 -0.00004 -0.00004 -0.00009 1.92379 + A18 1.92387 -0.00001 -0.00000 -0.00007 -0.00007 1.92380 + A19 1.90418 0.00001 0.00002 0.00006 0.00007 1.90425 + A20 1.90416 0.00001 0.00003 0.00006 0.00009 1.90425 + A21 1.89257 0.00001 0.00001 0.00003 0.00003 1.89261 + A22 2.13591 0.00000 -0.00004 0.00005 0.00001 2.13592 + A23 2.04081 0.00002 0.00016 0.00006 0.00022 2.04102 + A24 2.10647 -0.00003 -0.00012 -0.00010 -0.00022 2.10625 + A25 2.03453 -0.00000 0.00003 -0.00003 0.00000 2.03453 + A26 2.07114 -0.00002 -0.00003 -0.00010 -0.00013 2.07101 + A27 2.17751 0.00002 0.00001 0.00013 0.00013 2.17764 + A28 2.02669 0.00000 -0.00013 0.00014 0.00000 2.02670 + A29 2.14271 0.00000 0.00004 -0.00000 0.00004 2.14276 + A30 2.11378 -0.00000 0.00009 -0.00013 -0.00005 2.11373 + A31 2.14937 0.00000 0.00002 0.00003 0.00006 2.14943 + A32 2.07385 -0.00000 -0.00008 -0.00002 -0.00008 2.07377 + A33 2.05997 0.00000 0.00002 -0.00001 0.00002 2.05999 + A34 2.06876 0.00002 0.00007 0.00007 0.00014 2.06890 + A35 2.08129 -0.00000 0.00002 -0.00008 -0.00005 2.08124 + A36 2.13313 -0.00001 -0.00009 0.00001 -0.00008 2.13305 + D1 -2.10671 -0.00000 -0.00019 -0.00020 -0.00039 -2.10710 + D2 1.03476 -0.00000 -0.00034 -0.00007 -0.00042 1.03434 + D3 2.10953 -0.00000 -0.00019 -0.00021 -0.00040 2.10913 + D4 -1.03218 -0.00000 -0.00034 -0.00009 -0.00043 -1.03261 + D5 0.00127 0.00000 -0.00013 -0.00018 -0.00031 0.00096 + D6 -3.14044 0.00000 -0.00029 -0.00006 -0.00034 -3.14078 + D7 3.14107 0.00000 0.00031 0.00005 0.00036 3.14143 + D8 -0.00039 0.00000 -0.00004 0.00009 0.00005 -0.00034 + D9 -0.00040 0.00000 0.00046 -0.00007 0.00039 -0.00001 + D10 3.14132 0.00000 0.00011 -0.00003 0.00008 3.14140 + D11 3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14156 + D12 -0.00109 0.00001 0.00110 -0.00003 0.00107 -0.00002 + D13 -0.00014 0.00000 -0.00016 0.00018 0.00002 -0.00012 + D14 3.14038 0.00001 0.00095 0.00009 0.00104 3.14142 + D15 -3.14114 -0.00000 -0.00009 -0.00008 -0.00017 -3.14131 + D16 0.00063 -0.00001 -0.00045 -0.00011 -0.00056 0.00007 + D17 0.00033 -0.00000 0.00023 -0.00011 0.00012 0.00045 + D18 -3.14108 -0.00000 -0.00013 -0.00014 -0.00027 -3.14135 + D19 -3.14105 -0.00000 -0.00032 -0.00007 -0.00039 -3.14144 + D20 -1.04376 -0.00000 -0.00033 -0.00005 -0.00038 -1.04414 + D21 1.04488 -0.00000 -0.00035 -0.00009 -0.00044 1.04444 + D22 0.00036 0.00000 0.00005 -0.00005 0.00000 0.00036 + D23 2.09764 0.00000 0.00004 -0.00002 0.00002 2.09766 + D24 -2.09690 -0.00000 0.00002 -0.00006 -0.00004 -2.09694 + D25 -0.00030 0.00000 0.00014 0.00016 0.00030 -0.00000 + D26 3.14119 0.00000 0.00029 0.00006 0.00035 3.14154 + D27 3.14148 0.00000 -0.00024 0.00013 -0.00011 3.14138 + D28 -0.00021 0.00000 -0.00008 0.00003 -0.00005 -0.00027 + D29 3.14098 0.00000 0.00015 0.00016 0.00031 3.14130 + D30 -0.00025 0.00000 0.00015 -0.00004 0.00012 -0.00013 + D31 -0.00050 0.00000 -0.00001 0.00026 0.00026 -0.00025 + D32 3.14145 0.00000 -0.00000 0.00007 0.00006 3.14151 + D33 -3.13848 -0.00001 -0.00150 -0.00014 -0.00164 -3.14012 + D34 0.00294 -0.00001 -0.00141 -0.00016 -0.00157 0.00138 + D35 0.00272 -0.00001 -0.00150 0.00007 -0.00143 0.00129 + D36 -3.13904 -0.00001 -0.00141 0.00005 -0.00136 -3.14039 + D37 0.00046 -0.00000 -0.00014 -0.00013 -0.00028 0.00019 + D38 -3.14003 -0.00001 -0.00129 -0.00004 -0.00132 -3.14135 + D39 -3.14073 -0.00000 -0.00014 -0.00035 -0.00049 -3.14123 + D40 0.00196 -0.00001 -0.00128 -0.00025 -0.00154 0.00042 + D41 -0.00069 0.00001 0.00041 0.00031 0.00071 0.00002 + D42 -3.14070 -0.00001 -0.00017 -0.00028 -0.00045 -3.14115 + D43 3.14107 0.00001 0.00032 0.00032 0.00064 -3.14148 + D44 0.00106 -0.00000 -0.00026 -0.00027 -0.00053 0.00054 + Item Value Threshold Converged? + Maximum Force 0.000105 0.000450 YES + RMS Force 0.000018 0.000300 YES + Maximum Displacement 0.003856 0.001800 NO + RMS Displacement 0.000811 0.001200 YES + Predicted change in Energy=-8.685561D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227195 -1.808951 0.221158 + 2 6 0 -1.163562 -0.755474 0.137299 + 3 6 0 -1.523968 0.572639 0.032630 + 4 7 0 -0.545813 1.570340 -0.046580 + 5 6 0 -0.978859 2.944519 -0.154491 + 6 6 0 0.761211 1.237363 -0.020991 + 7 6 0 1.186637 -0.064371 0.081476 + 8 6 0 2.649730 -0.283072 0.097577 + 9 7 0 3.059076 -1.569878 0.197084 + 10 8 0 3.465197 0.642496 0.025260 + 11 6 0 0.196034 -1.112485 0.164833 + 12 1 0 -2.131269 -2.384191 1.154431 + 13 1 0 -2.131139 -2.524775 -0.609175 + 14 1 0 -3.234015 -1.374041 0.186454 + 15 1 0 -2.555907 0.915134 0.005913 + 16 1 0 -0.106423 3.603458 -0.207113 + 17 1 0 -1.588460 3.081186 -1.060009 + 18 1 0 -1.587021 3.221379 0.719437 + 19 1 0 1.479522 2.053153 -0.085764 + 20 1 0 2.420645 -2.348924 0.257825 + 21 1 0 4.049684 -1.765829 0.212091 + 22 1 0 0.468595 -2.163777 0.247855 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499387 0.000000 + 3 C 2.490391 1.380121 0.000000 + 4 N 3.783958 2.413470 1.399452 0.000000 + 5 C 4.928989 3.716074 2.440896 1.444833 0.000000 + 6 C 4.274252 2.775104 2.380498 1.349014 2.441321 + 7 C 3.836316 2.450342 2.784878 2.385384 3.714630 + 8 C 5.111553 3.842647 4.261010 3.696946 4.862874 + 9 N 5.291729 4.300873 5.061790 4.787020 6.066986 + 10 O 6.200911 4.836557 4.989659 4.117555 5.008120 + 11 C 2.521959 1.405958 2.411541 2.791520 4.235756 + 12 H 1.100500 2.150286 3.220263 4.426557 5.606824 + 13 H 1.100493 2.150315 3.220955 4.427159 5.607822 + 14 H 1.097287 2.161439 2.595667 3.993760 4.883844 + 15 H 2.752276 2.178719 1.087619 2.114836 2.575115 + 16 H 5.828831 4.498495 3.354515 2.086242 1.094585 + 17 H 5.095372 4.041540 2.736938 2.096857 1.100116 + 18 H 5.095324 4.041481 2.737061 2.096861 1.100118 + 19 H 5.361884 3.863164 3.350655 2.082456 2.615893 + 20 H 4.679245 3.924303 4.913880 4.924750 6.304536 + 21 H 6.277033 5.310776 6.047001 5.684674 6.899856 + 22 H 2.719172 2.158582 3.391844 3.880637 5.324632 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373316 0.000000 + 8 C 2.427403 1.479436 0.000000 + 9 N 3.634328 2.405400 1.354007 0.000000 + 10 O 2.769034 2.386348 1.235676 2.255893 0.000000 + 11 C 2.423993 1.444571 2.590959 2.899527 3.713067 + 12 H 4.781600 4.188233 5.328188 5.340347 6.461911 + 13 H 4.781770 4.187867 5.327423 5.338560 6.461664 + 14 H 4.777478 4.611770 5.984694 6.296147 6.997989 + 15 H 3.332841 3.869338 5.342542 6.143279 6.027305 + 16 H 2.527022 3.899776 4.774341 6.078418 4.645187 + 17 H 3.162308 4.347261 5.533579 6.694197 5.715284 + 18 H 3.162080 4.346990 5.533349 6.694417 5.714668 + 19 H 1.088890 2.144215 2.619341 3.962492 2.438275 + 20 H 3.961428 2.602510 2.084682 1.009057 3.177069 + 21 H 4.459545 3.333025 2.042437 1.009913 2.485268 + 22 H 3.424274 2.225034 2.883918 2.658174 4.111489 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830703 0.000000 + 13 H 2.830086 1.769200 0.000000 + 14 H 3.440075 1.781413 1.781446 0.000000 + 15 H 3.421940 3.519226 3.520189 2.394315 0.000000 + 16 H 4.740248 6.465736 6.466558 5.891709 3.643137 + 17 H 4.719273 5.921886 5.650182 4.910252 2.600756 + 18 H 4.719031 5.648702 5.922800 4.910657 2.601274 + 19 H 3.425114 5.853709 5.853910 5.834140 4.193827 + 20 H 2.546826 4.639512 4.636955 5.738526 5.956812 + 21 H 3.908926 6.282877 6.281166 7.294273 7.131893 + 22 H 1.089219 2.762201 2.761057 3.786394 4.322712 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787913 0.000000 + 18 H 1.787918 1.784961 0.000000 + 19 H 2.221124 3.379130 3.378874 0.000000 + 20 H 6.483293 6.877187 6.877699 4.514648 0.000000 + 21 H 6.802808 7.543239 7.543347 4.612924 1.730854 + 22 H 5.813661 5.783738 5.783412 4.349227 1.960836 + 21 22 + 21 H 0.000000 + 22 H 3.603309 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157148 2.467806 -0.000369 + 2 6 0 -1.350275 1.204035 -0.000131 + 3 6 0 -1.993206 -0.017183 0.000261 + 4 7 0 -1.257507 -1.207651 0.000297 + 5 6 0 -1.981418 -2.458050 0.000355 + 6 6 0 0.090909 -1.167503 0.000033 + 7 6 0 0.791501 0.013669 -0.000277 + 8 6 0 2.267144 -0.092196 -0.000153 + 9 7 0 2.948743 1.077742 0.001327 + 10 8 0 2.859928 -1.176401 -0.001221 + 11 6 0 0.054714 1.256219 -0.000484 + 12 1 0 -1.922748 3.078008 -0.885699 + 13 1 0 -1.921072 3.079466 0.883500 + 14 1 0 -3.234994 2.262171 0.000784 + 15 1 0 -3.075286 -0.126812 0.000719 + 16 1 0 -1.274595 -3.293823 0.000534 + 17 1 0 -2.621005 -2.527187 0.892770 + 18 1 0 -2.620804 -2.527393 -0.892190 + 19 1 0 0.612942 -2.123098 0.000123 + 20 1 0 2.496581 1.979820 0.002321 + 21 1 0 3.958352 1.052953 0.001075 + 22 1 0 0.551224 2.225691 -0.000955 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655789 0.8636151 0.5605165 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9760807070 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9562431049 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9567151789 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.88D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000006 0.000003 -0.000013 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9398700. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 554. + Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1380 103. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 554. + Iteration 1 A^-1*A deviation from orthogonality is 2.50D-14 for 1335 1244. + Error on total polarization charges = 0.03897 + SCF Done: E(UPBE1PBE) = -495.324424075 A.U. after 11 cycles + NFock= 11 Conv=0.75D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000004555 0.000012960 -0.000000728 + 2 6 0.000014401 -0.000023302 0.000007839 + 3 6 -0.000002273 0.000030971 -0.000010040 + 4 7 0.000027744 -0.000030727 0.000008636 + 5 6 -0.000002108 0.000033756 -0.000005925 + 6 6 -0.000021220 0.000007869 0.000001780 + 7 6 0.000021698 -0.000006119 -0.000000818 + 8 6 -0.000017492 0.000013919 -0.000006421 + 9 7 0.000006154 -0.000022636 0.000015419 + 10 8 0.000000432 -0.000013070 0.000002045 + 11 6 -0.000027357 0.000004818 -0.000010007 + 12 1 -0.000006406 0.000002996 0.000000103 + 13 1 -0.000008304 0.000004400 -0.000002251 + 14 1 -0.000005603 0.000009884 -0.000000722 + 15 1 0.000001570 0.000003898 0.000004259 + 16 1 0.000012255 -0.000003652 0.000000195 + 17 1 0.000008889 -0.000001243 0.000000128 + 18 1 0.000008992 -0.000000679 0.000000004 + 19 1 0.000009428 -0.000004253 -0.000000337 + 20 1 -0.000006488 -0.000002444 -0.000000028 + 21 1 -0.000007880 -0.000013861 -0.000005140 + 22 1 -0.000001879 -0.000003485 0.000002007 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000033756 RMS 0.000012012 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000018316 RMS 0.000004730 + Search for a local minimum. + Step number 15 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + 13 14 15 + DE= -1.67D-07 DEPred=-8.69D-08 R= 1.92D+00 + Trust test= 1.92D+00 RLast= 4.48D-03 DXMaxT set to 8.49D-01 + ITU= 0 0 0 1 1 1 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00134 0.00390 0.00873 0.01107 0.01169 + Eigenvalues --- 0.01708 0.01816 0.01961 0.02211 0.02263 + Eigenvalues --- 0.02355 0.02433 0.02459 0.02494 0.05421 + Eigenvalues --- 0.07215 0.07421 0.07571 0.07621 0.13860 + Eigenvalues --- 0.15131 0.15999 0.16000 0.16001 0.16006 + Eigenvalues --- 0.16006 0.16017 0.16097 0.16366 0.16521 + Eigenvalues --- 0.19140 0.22825 0.23589 0.24961 0.24991 + Eigenvalues --- 0.25073 0.25826 0.28393 0.33798 0.34722 + Eigenvalues --- 0.34726 0.34926 0.35037 0.35094 0.35369 + Eigenvalues --- 0.35774 0.35871 0.36285 0.37006 0.38627 + Eigenvalues --- 0.40997 0.44062 0.45286 0.46521 0.46718 + Eigenvalues --- 0.49078 0.54147 0.54553 0.58648 0.97968 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 + RFO step: Lambda=-3.16723737D-08. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.51430 -0.61035 0.09606 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00055273 RMS(Int)= 0.00000019 + Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83343 -0.00000 -0.00001 0.00000 -0.00001 2.83342 + R2 2.07964 0.00000 -0.00001 0.00001 0.00000 2.07964 + R3 2.07963 0.00000 0.00000 0.00000 0.00001 2.07964 + R4 2.07357 0.00000 -0.00000 0.00000 0.00000 2.07357 + R5 2.60805 0.00002 0.00008 -0.00002 0.00006 2.60811 + R6 2.65688 -0.00001 -0.00007 0.00003 -0.00004 2.65683 + R7 2.64458 -0.00001 -0.00004 0.00001 -0.00003 2.64455 + R8 2.05530 -0.00000 -0.00001 0.00000 -0.00000 2.05530 + R9 2.73034 0.00002 0.00008 -0.00001 0.00007 2.73041 + R10 2.54927 -0.00002 -0.00013 0.00006 -0.00007 2.54920 + R11 2.06847 -0.00000 -0.00001 0.00000 -0.00000 2.06846 + R12 2.07892 -0.00000 -0.00001 0.00000 -0.00001 2.07891 + R13 2.07892 -0.00000 -0.00001 0.00000 -0.00001 2.07891 + R14 2.59519 0.00000 0.00007 -0.00004 0.00003 2.59522 + R15 2.05770 0.00000 0.00001 0.00000 0.00001 2.05771 + R16 2.79573 -0.00001 -0.00006 0.00001 -0.00005 2.79568 + R17 2.72984 0.00001 -0.00001 0.00002 0.00000 2.72985 + R18 2.55870 0.00002 0.00006 -0.00002 0.00004 2.55874 + R19 2.33509 -0.00000 -0.00001 -0.00000 -0.00001 2.33508 + R20 1.90684 -0.00000 0.00000 -0.00001 -0.00000 1.90684 + R21 1.90846 -0.00000 0.00001 -0.00001 -0.00000 1.90846 + R22 2.05832 0.00000 0.00001 0.00000 0.00002 2.05834 + A1 1.93142 0.00000 0.00002 0.00000 0.00002 1.93143 + A2 1.93146 0.00000 -0.00002 0.00002 -0.00000 1.93146 + A3 1.95050 -0.00000 -0.00002 0.00001 -0.00001 1.95049 + A4 1.86738 -0.00000 0.00001 -0.00001 -0.00001 1.86737 + A5 1.89017 0.00000 0.00003 -0.00001 0.00002 1.89019 + A6 1.89024 -0.00000 -0.00001 -0.00000 -0.00002 1.89022 + A7 2.08877 -0.00000 -0.00002 -0.00000 -0.00003 2.08875 + A8 2.10189 0.00001 0.00005 -0.00000 0.00005 2.10194 + A9 2.09252 -0.00000 -0.00003 0.00000 -0.00002 2.09249 + A10 2.10345 -0.00000 -0.00005 0.00003 -0.00002 2.10344 + A11 2.15636 -0.00000 -0.00002 -0.00001 -0.00003 2.15633 + A12 2.02337 0.00000 0.00006 -0.00001 0.00005 2.02342 + A13 2.06326 -0.00001 -0.00005 0.00002 -0.00003 2.06323 + A14 2.09457 0.00001 0.00007 -0.00003 0.00004 2.09461 + A15 2.12535 -0.00000 -0.00002 0.00001 -0.00001 2.12535 + A16 1.91480 -0.00000 -0.00002 -0.00001 -0.00003 1.91477 + A17 1.92379 -0.00001 -0.00005 -0.00000 -0.00005 1.92374 + A18 1.92380 -0.00000 -0.00004 -0.00000 -0.00004 1.92376 + A19 1.90425 0.00001 0.00004 0.00001 0.00005 1.90429 + A20 1.90425 0.00001 0.00005 0.00000 0.00005 1.90430 + A21 1.89261 0.00000 0.00002 0.00001 0.00003 1.89264 + A22 2.13592 0.00000 0.00000 -0.00001 -0.00001 2.13591 + A23 2.04102 0.00000 0.00010 -0.00004 0.00006 2.04108 + A24 2.10625 -0.00000 -0.00010 0.00005 -0.00005 2.10620 + A25 2.03453 -0.00000 -0.00000 0.00001 0.00000 2.03454 + A26 2.07101 -0.00000 -0.00006 0.00004 -0.00002 2.07098 + A27 2.17764 0.00000 0.00006 -0.00005 0.00002 2.17766 + A28 2.02670 -0.00000 0.00000 -0.00003 -0.00003 2.02667 + A29 2.14276 0.00000 0.00002 0.00000 0.00002 2.14278 + A30 2.11373 -0.00000 -0.00003 0.00003 0.00001 2.11374 + A31 2.14943 -0.00001 0.00001 -0.00005 -0.00003 2.14940 + A32 2.07377 0.00001 -0.00003 0.00005 0.00002 2.07379 + A33 2.05999 -0.00000 0.00001 -0.00000 0.00001 2.05999 + A34 2.06890 0.00000 0.00006 -0.00003 0.00003 2.06893 + A35 2.08124 0.00000 -0.00002 0.00004 0.00002 2.08126 + A36 2.13305 -0.00000 -0.00004 -0.00001 -0.00005 2.13300 + D1 -2.10710 -0.00000 -0.00019 -0.00006 -0.00025 -2.10735 + D2 1.03434 -0.00000 -0.00019 -0.00001 -0.00020 1.03414 + D3 2.10913 -0.00000 -0.00020 -0.00005 -0.00025 2.10888 + D4 -1.03261 -0.00000 -0.00020 -0.00000 -0.00020 -1.03281 + D5 0.00096 -0.00000 -0.00016 -0.00007 -0.00022 0.00074 + D6 -3.14078 0.00000 -0.00016 -0.00002 -0.00017 -3.14095 + D7 3.14143 0.00000 0.00016 -0.00006 0.00010 3.14154 + D8 -0.00034 0.00000 0.00004 0.00008 0.00012 -0.00022 + D9 -0.00001 -0.00000 0.00016 -0.00011 0.00005 0.00004 + D10 3.14140 0.00000 0.00004 0.00003 0.00007 3.14147 + D11 -3.14156 0.00000 0.00003 -0.00001 0.00003 -3.14153 + D12 -0.00002 -0.00000 0.00045 -0.00027 0.00017 0.00015 + D13 -0.00012 0.00000 0.00003 0.00005 0.00008 -0.00004 + D14 3.14142 -0.00000 0.00045 -0.00022 0.00022 -3.14154 + D15 -3.14131 -0.00000 -0.00007 -0.00003 -0.00009 -3.14140 + D16 0.00007 -0.00000 -0.00025 0.00013 -0.00012 -0.00004 + D17 0.00045 -0.00000 0.00005 -0.00015 -0.00011 0.00034 + D18 -3.14135 -0.00000 -0.00014 0.00000 -0.00013 -3.14148 + D19 -3.14144 0.00000 -0.00012 0.00008 -0.00004 -3.14148 + D20 -1.04414 0.00000 -0.00011 0.00008 -0.00003 -1.04417 + D21 1.04444 -0.00000 -0.00014 0.00009 -0.00005 1.04439 + D22 0.00036 -0.00000 0.00007 -0.00008 -0.00001 0.00035 + D23 2.09766 0.00000 0.00008 -0.00008 -0.00001 2.09766 + D24 -2.09694 -0.00000 0.00005 -0.00008 -0.00003 -2.09697 + D25 -0.00000 0.00000 0.00013 -0.00009 0.00004 0.00004 + D26 3.14154 0.00000 0.00016 -0.00009 0.00007 -3.14157 + D27 3.14138 0.00000 -0.00006 0.00007 0.00001 3.14139 + D28 -0.00027 0.00000 -0.00003 0.00008 0.00005 -0.00022 + D29 3.14130 0.00000 0.00017 0.00004 0.00021 3.14151 + D30 -0.00013 0.00000 0.00006 0.00003 0.00009 -0.00003 + D31 -0.00025 0.00000 0.00014 0.00003 0.00017 -0.00007 + D32 3.14151 0.00000 0.00004 0.00002 0.00006 3.14158 + D33 -3.14012 -0.00001 -0.00096 -0.00024 -0.00120 -3.14132 + D34 0.00138 -0.00000 -0.00095 -0.00016 -0.00112 0.00026 + D35 0.00129 -0.00000 -0.00085 -0.00023 -0.00108 0.00021 + D36 -3.14039 -0.00000 -0.00084 -0.00015 -0.00099 -3.14139 + D37 0.00019 -0.00000 -0.00015 -0.00001 -0.00015 0.00003 + D38 -3.14135 0.00000 -0.00057 0.00027 -0.00030 3.14153 + D39 -3.14123 -0.00000 -0.00026 -0.00002 -0.00028 -3.14150 + D40 0.00042 -0.00000 -0.00068 0.00026 -0.00043 -0.00000 + D41 0.00002 0.00000 -0.00002 0.00014 0.00012 0.00014 + D42 -3.14115 -0.00000 -0.00007 -0.00023 -0.00030 -3.14145 + D43 -3.14148 -0.00000 -0.00002 0.00006 0.00003 -3.14145 + D44 0.00054 -0.00001 -0.00008 -0.00031 -0.00039 0.00015 + Item Value Threshold Converged? + Maximum Force 0.000018 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.003177 0.001800 NO + RMS Displacement 0.000553 0.001200 YES + Predicted change in Energy=-1.574057D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227195 -1.808953 0.221026 + 2 6 0 -1.163538 -0.755507 0.137169 + 3 6 0 -1.523951 0.572658 0.032763 + 4 7 0 -0.545790 1.570321 -0.046566 + 5 6 0 -0.978867 2.944543 -0.154308 + 6 6 0 0.761204 1.237362 -0.021221 + 7 6 0 1.186656 -0.064394 0.081065 + 8 6 0 2.649727 -0.283073 0.097182 + 9 7 0 3.059057 -1.569806 0.197967 + 10 8 0 3.465201 0.642404 0.023879 + 11 6 0 0.196044 -1.112507 0.164373 + 12 1 0 -2.131010 -2.384520 1.154070 + 13 1 0 -2.131448 -2.524504 -0.609583 + 14 1 0 -3.234001 -1.373968 0.186769 + 15 1 0 -2.555899 0.915147 0.006370 + 16 1 0 -0.106422 3.603460 -0.207014 + 17 1 0 -1.588606 3.081220 -1.059727 + 18 1 0 -1.586900 3.221286 0.719741 + 19 1 0 1.479546 2.053129 -0.086008 + 20 1 0 2.420589 -2.348756 0.259506 + 21 1 0 4.049654 -1.765814 0.212771 + 22 1 0 0.468651 -2.163828 0.246976 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499382 0.000000 + 3 C 2.490395 1.380153 0.000000 + 4 N 3.783942 2.413472 1.399436 0.000000 + 5 C 4.928988 3.716105 2.440891 1.444871 0.000000 + 6 C 4.274254 2.775112 2.380479 1.348977 2.441317 + 7 C 3.836334 2.450347 2.784880 2.385362 3.714646 + 8 C 5.111557 3.842627 4.260987 3.696899 4.862865 + 9 N 5.291709 4.300824 5.061759 4.786974 6.066983 + 10 O 6.200919 4.836550 4.989647 4.117529 5.008127 + 11 C 2.521971 1.405935 2.411532 2.791483 4.235756 + 12 H 1.100500 2.150296 3.220365 4.426648 5.606978 + 13 H 1.100497 2.150311 3.220881 4.427062 5.607690 + 14 H 1.097289 2.161428 2.595639 3.993715 4.883800 + 15 H 2.752243 2.178730 1.087618 2.114851 2.575131 + 16 H 5.828817 4.498506 3.354496 2.086252 1.094582 + 17 H 5.095284 4.041500 2.736896 2.096849 1.100112 + 18 H 5.095292 4.041474 2.736993 2.096860 1.100114 + 19 H 5.361891 3.863177 3.350656 2.082462 2.615928 + 20 H 4.679185 3.924204 4.913804 4.924657 6.304488 + 21 H 6.277003 5.310726 6.046977 5.684643 6.899873 + 22 H 2.719228 2.158580 3.391859 3.880609 5.324641 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373331 0.000000 + 8 C 2.427398 1.479411 0.000000 + 9 N 3.634331 2.405373 1.354027 0.000000 + 10 O 2.769044 2.386336 1.235670 2.255911 0.000000 + 11 C 2.423991 1.444574 2.590953 2.899499 3.713063 + 12 H 4.781656 4.188225 5.328089 5.339914 6.461979 + 13 H 4.781760 4.187953 5.327585 5.339000 6.461660 + 14 H 4.777443 4.611764 5.984675 6.296114 6.997971 + 15 H 3.332831 3.869341 5.342520 6.143243 6.027300 + 16 H 2.526998 3.899769 4.774310 6.078401 4.645176 + 17 H 3.162265 4.347226 5.533568 6.694372 5.715154 + 18 H 3.162052 4.346977 5.533274 6.694156 5.714768 + 19 H 1.088893 2.144202 2.619298 3.962468 2.438247 + 20 H 3.961390 2.602450 2.084682 1.009055 3.177070 + 21 H 4.459565 3.333007 2.042468 1.009911 2.485313 + 22 H 3.424268 2.225013 2.883881 2.658094 4.111450 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830671 0.000000 + 13 H 2.830187 1.769200 0.000000 + 14 H 3.440069 1.781425 1.781441 0.000000 + 15 H 3.421920 3.519310 3.520050 2.394246 0.000000 + 16 H 4.740228 6.465865 6.466431 5.891656 3.643145 + 17 H 4.719189 5.921944 5.649907 4.910171 2.600788 + 18 H 4.719013 5.648872 5.922646 4.910536 2.601180 + 19 H 3.425101 5.853771 5.853898 5.834117 4.193847 + 20 H 2.546755 4.638812 4.637590 5.738457 5.956725 + 21 H 3.908895 6.282472 6.281552 7.294234 7.131864 + 22 H 1.089227 2.762203 2.761213 3.786441 4.322718 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787938 0.000000 + 18 H 1.787944 1.784973 0.000000 + 19 H 2.221140 3.379150 3.378892 0.000000 + 20 H 6.483233 6.877403 6.877293 4.514592 0.000000 + 21 H 6.802815 7.543406 7.543138 4.612922 1.730855 + 22 H 5.813642 5.783625 5.783447 4.349197 1.960718 + 21 22 + 21 H 0.000000 + 22 H 3.603216 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157172 2.467786 -0.000104 + 2 6 0 -1.350258 1.204047 0.000009 + 3 6 0 -1.993194 -0.017204 0.000093 + 4 7 0 -1.257475 -1.207641 0.000135 + 5 6 0 -1.981412 -2.458067 -0.000018 + 6 6 0 0.090905 -1.167512 0.000041 + 7 6 0 0.791515 0.013667 -0.000050 + 8 6 0 2.267133 -0.092202 -0.000031 + 9 7 0 2.948712 1.077772 0.000206 + 10 8 0 2.859935 -1.176391 -0.000210 + 11 6 0 0.054708 1.256209 -0.000089 + 12 1 0 -1.922504 3.078291 -0.885155 + 13 1 0 -1.921416 3.079173 0.884044 + 14 1 0 -3.235010 2.262101 0.000643 + 15 1 0 -3.075275 -0.126810 0.000280 + 16 1 0 -1.274571 -3.293822 0.000154 + 17 1 0 -2.621084 -2.527238 0.892328 + 18 1 0 -2.620692 -2.527263 -0.892645 + 19 1 0 0.612980 -2.123089 0.000057 + 20 1 0 2.496500 1.979823 0.000479 + 21 1 0 3.958320 1.053033 0.000104 + 22 1 0 0.551256 2.225670 -0.000105 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655811 0.8636211 0.5605193 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9771444430 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9573067831 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9577789238 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.88D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000003 0.000002 -0.000003 Ang= -0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9398700. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 251. + Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1282 118. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 251. + Iteration 1 A^-1*A deviation from orthogonality is 2.35D-14 for 1335 1244. + Error on total polarization charges = 0.03896 + SCF Done: E(UPBE1PBE) = -495.324424101 A.U. after 11 cycles + NFock= 11 Conv=0.42D-08 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000004921 0.000008154 -0.000001979 + 2 6 0.000006120 0.000002526 0.000004503 + 3 6 -0.000003402 -0.000000296 -0.000007290 + 4 7 0.000006753 0.000006622 0.000006234 + 5 6 0.000005365 0.000007266 -0.000003520 + 6 6 0.000005620 -0.000011478 0.000001126 + 7 6 0.000010375 0.000010972 -0.000003596 + 8 6 -0.000014989 -0.000010229 -0.000000543 + 9 7 0.000003822 -0.000010433 0.000003834 + 10 8 0.000007299 -0.000005760 0.000002288 + 11 6 -0.000017804 -0.000010508 -0.000004234 + 12 1 -0.000006853 0.000004362 -0.000000347 + 13 1 -0.000007958 0.000005467 -0.000000933 + 14 1 -0.000004700 0.000008810 -0.000000064 + 15 1 0.000002684 0.000007756 0.000002187 + 16 1 0.000010350 -0.000000342 0.000000168 + 17 1 0.000008599 0.000003152 -0.000000161 + 18 1 0.000008911 0.000003193 -0.000000222 + 19 1 0.000004042 -0.000002244 0.000000066 + 20 1 -0.000005270 -0.000004473 0.000001835 + 21 1 -0.000006910 -0.000012773 -0.000001885 + 22 1 -0.000007133 0.000000257 0.000002530 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000017804 RMS 0.000006529 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000014017 RMS 0.000002327 + Search for a local minimum. + Step number 16 out of a maximum of 112 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 9 10 11 12 + 13 14 15 16 + DE= -2.65D-08 DEPred=-1.57D-08 R= 1.68D+00 + Trust test= 1.68D+00 RLast= 2.47D-03 DXMaxT set to 8.49D-01 + ITU= 0 0 0 0 1 1 1 1 1 1 1 0 0 1 1 0 + Eigenvalues --- 0.00133 0.00371 0.00847 0.01037 0.01158 + Eigenvalues --- 0.01710 0.01810 0.01963 0.02087 0.02252 + Eigenvalues --- 0.02340 0.02381 0.02442 0.02459 0.05405 + Eigenvalues --- 0.07214 0.07419 0.07572 0.07623 0.13679 + Eigenvalues --- 0.15457 0.15998 0.15999 0.16001 0.16004 + Eigenvalues --- 0.16007 0.16016 0.16102 0.16330 0.16383 + Eigenvalues --- 0.18617 0.23233 0.23662 0.24763 0.24977 + Eigenvalues --- 0.25115 0.25880 0.28348 0.33814 0.34692 + Eigenvalues --- 0.34722 0.34927 0.35028 0.35095 0.35364 + Eigenvalues --- 0.35775 0.35859 0.36302 0.36986 0.39052 + Eigenvalues --- 0.40967 0.44172 0.45285 0.46581 0.46947 + Eigenvalues --- 0.50449 0.54247 0.55476 0.58435 0.98548 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 + RFO step: Lambda=-1.78910404D-09. + DIIS inversion failure, remove point 10. + DIIS inversion failure, remove point 9. + DIIS inversion failure, remove point 8. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 10 + DidBck=F Rises=F RFO-DIIS coefs: 1.40842 -0.49781 0.08939 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00016809 RMS(Int)= 0.00000002 + Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83342 0.00000 -0.00000 0.00000 0.00000 2.83342 + R2 2.07964 0.00000 0.00000 -0.00000 0.00000 2.07965 + R3 2.07964 0.00000 0.00000 -0.00000 0.00000 2.07964 + R4 2.07357 0.00000 0.00000 -0.00000 0.00000 2.07358 + R5 2.60811 0.00000 0.00001 0.00000 0.00001 2.60812 + R6 2.65683 -0.00000 -0.00000 -0.00002 -0.00003 2.65681 + R7 2.64455 0.00000 -0.00000 0.00001 0.00001 2.64456 + R8 2.05530 -0.00000 0.00000 -0.00000 -0.00000 2.05530 + R9 2.73041 0.00000 0.00002 0.00000 0.00002 2.73043 + R10 2.54920 0.00000 -0.00000 -0.00001 -0.00002 2.54918 + R11 2.06846 0.00000 -0.00000 -0.00000 -0.00000 2.06846 + R12 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 + R13 2.07891 -0.00000 -0.00000 -0.00000 -0.00000 2.07891 + R14 2.59522 -0.00000 -0.00000 0.00000 -0.00000 2.59522 + R15 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 + R16 2.79568 -0.00000 -0.00001 -0.00001 -0.00002 2.79566 + R17 2.72985 0.00001 0.00001 0.00003 0.00004 2.72989 + R18 2.55874 0.00000 0.00001 0.00001 0.00001 2.55876 + R19 2.33508 0.00001 -0.00000 0.00001 0.00001 2.33509 + R20 1.90684 -0.00000 -0.00000 -0.00000 -0.00000 1.90683 + R21 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90845 + R22 2.05834 -0.00000 0.00000 -0.00001 -0.00000 2.05834 + A1 1.93143 0.00000 0.00001 0.00000 0.00001 1.93144 + A2 1.93146 0.00000 0.00000 0.00000 0.00000 1.93146 + A3 1.95049 0.00000 -0.00000 -0.00000 -0.00000 1.95049 + A4 1.86737 -0.00000 -0.00000 -0.00000 -0.00001 1.86737 + A5 1.89019 -0.00000 0.00000 -0.00000 0.00000 1.89019 + A6 1.89022 -0.00000 -0.00000 -0.00000 -0.00001 1.89021 + A7 2.08875 -0.00000 -0.00001 -0.00001 -0.00002 2.08873 + A8 2.10194 0.00000 0.00001 0.00000 0.00001 2.10196 + A9 2.09249 0.00000 -0.00000 0.00001 0.00001 2.09250 + A10 2.10344 0.00000 0.00000 -0.00001 -0.00001 2.10343 + A11 2.15633 0.00000 -0.00001 0.00002 0.00001 2.15634 + A12 2.02342 -0.00000 0.00001 -0.00001 0.00000 2.02342 + A13 2.06323 -0.00000 -0.00000 -0.00001 -0.00001 2.06322 + A14 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09462 + A15 2.12535 0.00000 0.00000 0.00000 0.00001 2.12535 + A16 1.91477 -0.00000 -0.00001 0.00000 -0.00001 1.91476 + A17 1.92374 -0.00000 -0.00001 -0.00000 -0.00002 1.92373 + A18 1.92376 -0.00000 -0.00001 -0.00000 -0.00001 1.92374 + A19 1.90429 0.00000 0.00001 0.00000 0.00001 1.90431 + A20 1.90430 0.00000 0.00001 0.00000 0.00001 1.90431 + A21 1.89264 0.00000 0.00001 0.00000 0.00001 1.89265 + A22 2.13591 0.00000 -0.00000 0.00002 0.00001 2.13593 + A23 2.04108 -0.00000 0.00000 -0.00002 -0.00001 2.04106 + A24 2.10620 0.00000 -0.00000 -0.00000 -0.00000 2.10620 + A25 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 + A26 2.07098 -0.00000 0.00000 -0.00002 -0.00002 2.07097 + A27 2.17766 0.00000 -0.00000 0.00002 0.00002 2.17768 + A28 2.02667 0.00001 -0.00001 0.00003 0.00002 2.02669 + A29 2.14278 -0.00000 0.00001 -0.00000 0.00000 2.14278 + A30 2.11374 -0.00001 0.00001 -0.00003 -0.00002 2.11371 + A31 2.14940 -0.00000 -0.00002 0.00001 -0.00001 2.14939 + A32 2.07379 0.00000 0.00002 -0.00000 0.00001 2.07381 + A33 2.05999 -0.00000 0.00000 -0.00001 -0.00000 2.05999 + A34 2.06893 -0.00000 0.00000 0.00000 0.00000 2.06893 + A35 2.08126 -0.00000 0.00001 -0.00001 0.00000 2.08126 + A36 2.13300 0.00000 -0.00001 0.00001 -0.00000 2.13299 + D1 -2.10735 -0.00000 -0.00007 -0.00009 -0.00015 -2.10750 + D2 1.03414 -0.00000 -0.00004 -0.00007 -0.00012 1.03403 + D3 2.10888 -0.00000 -0.00007 -0.00009 -0.00015 2.10872 + D4 -1.03281 -0.00000 -0.00004 -0.00008 -0.00012 -1.03293 + D5 0.00074 -0.00000 -0.00006 -0.00008 -0.00015 0.00059 + D6 -3.14095 -0.00000 -0.00004 -0.00007 -0.00011 -3.14107 + D7 3.14154 -0.00000 0.00001 -0.00000 0.00001 3.14155 + D8 -0.00022 0.00000 0.00004 0.00004 0.00008 -0.00014 + D9 0.00004 -0.00000 -0.00001 -0.00001 -0.00003 0.00002 + D10 3.14147 0.00000 0.00002 0.00003 0.00005 3.14152 + D11 -3.14153 0.00000 0.00001 0.00001 0.00001 -3.14152 + D12 0.00015 -0.00000 -0.00002 -0.00002 -0.00004 0.00011 + D13 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 + D14 -3.14154 -0.00000 -0.00000 -0.00000 -0.00001 -3.14155 + D15 -3.14140 -0.00000 -0.00002 -0.00002 -0.00004 -3.14145 + D16 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 + D17 0.00034 -0.00000 -0.00005 -0.00006 -0.00011 0.00023 + D18 -3.14148 -0.00000 -0.00003 -0.00004 -0.00007 -3.14155 + D19 -3.14148 0.00000 0.00002 0.00002 0.00004 -3.14144 + D20 -1.04417 0.00000 0.00002 0.00002 0.00004 -1.04413 + D21 1.04439 0.00000 0.00002 0.00002 0.00004 1.04442 + D22 0.00035 -0.00000 -0.00001 0.00000 -0.00001 0.00035 + D23 2.09766 -0.00000 -0.00000 0.00000 -0.00000 2.09765 + D24 -2.09697 -0.00000 -0.00001 0.00000 -0.00001 -2.09698 + D25 0.00004 -0.00000 -0.00001 0.00001 -0.00000 0.00004 + D26 -3.14157 -0.00000 -0.00000 0.00001 0.00001 -3.14156 + D27 3.14139 0.00000 0.00002 0.00003 0.00004 3.14143 + D28 -0.00022 0.00000 0.00002 0.00003 0.00006 -0.00016 + D29 3.14151 0.00000 0.00006 0.00004 0.00010 -3.14159 + D30 -0.00003 0.00000 0.00003 -0.00000 0.00003 -0.00001 + D31 -0.00007 0.00000 0.00005 0.00003 0.00008 0.00001 + D32 3.14158 0.00000 0.00002 -0.00001 0.00001 3.14159 + D33 -3.14132 -0.00000 -0.00034 0.00002 -0.00032 3.14154 + D34 0.00026 -0.00000 -0.00032 -0.00000 -0.00032 -0.00006 + D35 0.00021 -0.00000 -0.00031 0.00007 -0.00025 -0.00004 + D36 -3.14139 0.00000 -0.00028 0.00004 -0.00024 3.14155 + D37 0.00003 -0.00000 -0.00004 -0.00001 -0.00005 -0.00002 + D38 3.14153 0.00000 -0.00001 0.00001 0.00001 3.14154 + D39 -3.14150 -0.00000 -0.00007 -0.00005 -0.00012 3.14156 + D40 -0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00007 + D41 0.00014 -0.00000 -0.00002 -0.00013 -0.00015 -0.00001 + D42 -3.14145 -0.00000 -0.00008 -0.00001 -0.00009 -3.14154 + D43 -3.14145 -0.00000 -0.00004 -0.00011 -0.00015 3.14159 + D44 0.00015 -0.00000 -0.00011 0.00002 -0.00009 0.00005 + Item Value Threshold Converged? + Maximum Force 0.000014 0.000450 YES + RMS Force 0.000002 0.000300 YES + Maximum Displacement 0.001018 0.001800 YES + RMS Displacement 0.000168 0.001200 YES + Predicted change in Energy=-2.120835D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! + ! R2 R(1,12) 1.1005 -DE/DX = 0.0 ! + ! R3 R(1,13) 1.1005 -DE/DX = 0.0 ! + ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3802 -DE/DX = 0.0 ! + ! R6 R(2,11) 1.4059 -DE/DX = 0.0 ! + ! R7 R(3,4) 1.3994 -DE/DX = 0.0 ! + ! R8 R(3,15) 1.0876 -DE/DX = 0.0 ! + ! R9 R(4,5) 1.4449 -DE/DX = 0.0 ! + ! R10 R(4,6) 1.349 -DE/DX = 0.0 ! + ! R11 R(5,16) 1.0946 -DE/DX = 0.0 ! + ! R12 R(5,17) 1.1001 -DE/DX = 0.0 ! + ! R13 R(5,18) 1.1001 -DE/DX = 0.0 ! + ! R14 R(6,7) 1.3733 -DE/DX = 0.0 ! + ! R15 R(6,19) 1.0889 -DE/DX = 0.0 ! + ! R16 R(7,8) 1.4794 -DE/DX = 0.0 ! + ! R17 R(7,11) 1.4446 -DE/DX = 0.0 ! + ! R18 R(8,9) 1.354 -DE/DX = 0.0 ! + ! R19 R(8,10) 1.2357 -DE/DX = 0.0 ! + ! R20 R(9,20) 1.0091 -DE/DX = 0.0 ! + ! R21 R(9,21) 1.0099 -DE/DX = 0.0 ! + ! R22 R(11,22) 1.0892 -DE/DX = 0.0 ! + ! A1 A(2,1,12) 110.663 -DE/DX = 0.0 ! + ! A2 A(2,1,13) 110.6645 -DE/DX = 0.0 ! + ! A3 A(2,1,14) 111.7549 -DE/DX = 0.0 ! + ! A4 A(12,1,13) 106.9924 -DE/DX = 0.0 ! + ! A5 A(12,1,14) 108.3 -DE/DX = 0.0 ! + ! A6 A(13,1,14) 108.3016 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 119.6764 -DE/DX = 0.0 ! + ! A8 A(1,2,11) 120.4325 -DE/DX = 0.0 ! + ! A9 A(3,2,11) 119.8911 -DE/DX = 0.0 ! + ! A10 A(2,3,4) 120.518 -DE/DX = 0.0 ! + ! A11 A(2,3,15) 123.5487 -DE/DX = 0.0 ! + ! A12 A(4,3,15) 115.9333 -DE/DX = 0.0 ! + ! A13 A(3,4,5) 118.2141 -DE/DX = 0.0 ! + ! A14 A(3,4,6) 120.0125 -DE/DX = 0.0 ! + ! A15 A(5,4,6) 121.7734 -DE/DX = 0.0 ! + ! A16 A(4,5,16) 109.7083 -DE/DX = 0.0 ! + ! A17 A(4,5,17) 110.2224 -DE/DX = 0.0 ! + ! A18 A(4,5,18) 110.2231 -DE/DX = 0.0 ! + ! A19 A(16,5,17) 109.1081 -DE/DX = 0.0 ! + ! A20 A(16,5,18) 109.1084 -DE/DX = 0.0 ! + ! A21 A(17,5,18) 108.44 -DE/DX = 0.0 ! + ! A22 A(4,6,7) 122.3787 -DE/DX = 0.0 ! + ! A23 A(4,6,19) 116.9451 -DE/DX = 0.0 ! + ! A24 A(7,6,19) 120.6762 -DE/DX = 0.0 ! + ! A25 A(6,7,8) 116.5704 -DE/DX = 0.0 ! + ! A26 A(6,7,11) 118.6587 -DE/DX = 0.0 ! + ! A27 A(8,7,11) 124.7709 -DE/DX = 0.0 ! + ! A28 A(7,8,9) 116.1196 -DE/DX = 0.0 ! + ! A29 A(7,8,10) 122.7722 -DE/DX = 0.0 ! + ! A30 A(9,8,10) 121.1082 -DE/DX = 0.0 ! + ! A31 A(8,9,20) 123.1514 -DE/DX = 0.0 ! + ! A32 A(8,9,21) 118.8196 -DE/DX = 0.0 ! + ! A33 A(20,9,21) 118.029 -DE/DX = 0.0 ! + ! A34 A(2,11,7) 118.541 -DE/DX = 0.0 ! + ! A35 A(2,11,22) 119.2472 -DE/DX = 0.0 ! + ! A36 A(7,11,22) 122.2117 -DE/DX = 0.0 ! + ! D1 D(12,1,2,3) -120.7423 -DE/DX = 0.0 ! + ! D2 D(12,1,2,11) 59.2521 -DE/DX = 0.0 ! + ! D3 D(13,1,2,3) 120.8298 -DE/DX = 0.0 ! + ! D4 D(13,1,2,11) -59.1759 -DE/DX = 0.0 ! + ! D5 D(14,1,2,3) 0.0422 -DE/DX = 0.0 ! + ! D6 D(14,1,2,11) -179.9634 -DE/DX = 0.0 ! + ! D7 D(1,2,3,4) 179.997 -DE/DX = 0.0 ! + ! D8 D(1,2,3,15) -0.0125 -DE/DX = 0.0 ! + ! D9 D(11,2,3,4) 0.0026 -DE/DX = 0.0 ! + ! D10 D(11,2,3,15) 179.9931 -DE/DX = 0.0 ! + ! D11 D(1,2,11,7) -179.9965 -DE/DX = 0.0 ! + ! D12 D(1,2,11,22) 0.0086 -DE/DX = 0.0 ! + ! D13 D(3,2,11,7) -0.0022 -DE/DX = 0.0 ! + ! D14 D(3,2,11,22) -179.997 -DE/DX = 0.0 ! + ! D15 D(2,3,4,5) -179.9892 -DE/DX = 0.0 ! + ! D16 D(2,3,4,6) -0.0026 -DE/DX = 0.0 ! + ! D17 D(15,3,4,5) 0.0196 -DE/DX = 0.0 ! + ! D18 D(15,3,4,6) -179.9938 -DE/DX = 0.0 ! + ! D19 D(3,4,5,16) -179.9935 -DE/DX = 0.0 ! + ! D20 D(3,4,5,17) -59.8268 -DE/DX = 0.0 ! + ! D21 D(3,4,5,18) 59.8389 -DE/DX = 0.0 ! + ! D22 D(6,4,5,16) 0.0201 -DE/DX = 0.0 ! + ! D23 D(6,4,5,17) 120.1868 -DE/DX = 0.0 ! + ! D24 D(6,4,5,18) -120.1475 -DE/DX = 0.0 ! + ! D25 D(3,4,6,7) 0.0023 -DE/DX = 0.0 ! + ! D26 D(3,4,6,19) -179.9986 -DE/DX = 0.0 ! + ! D27 D(5,4,6,7) 179.9884 -DE/DX = 0.0 ! + ! D28 D(5,4,6,19) -0.0125 -DE/DX = 0.0 ! + ! D29 D(4,6,7,8) -180.005 -DE/DX = 0.0 ! + ! D30 D(4,6,7,11) -0.0019 -DE/DX = 0.0 ! + ! D31 D(19,6,7,8) -0.0041 -DE/DX = 0.0 ! + ! D32 D(19,6,7,11) 179.999 -DE/DX = 0.0 ! + ! D33 D(6,7,8,9) 180.0154 -DE/DX = 0.0 ! + ! D34 D(6,7,8,10) 0.015 -DE/DX = 0.0 ! + ! D35 D(11,7,8,9) 0.0121 -DE/DX = 0.0 ! + ! D36 D(11,7,8,10) 180.0117 -DE/DX = 0.0 ! + ! D37 D(6,7,11,2) 0.0019 -DE/DX = 0.0 ! + ! D38 D(6,7,11,22) 179.9965 -DE/DX = 0.0 ! + ! D39 D(8,7,11,2) 180.0052 -DE/DX = 0.0 ! + ! D40 D(8,7,11,22) -0.0001 -DE/DX = 0.0 ! + ! D41 D(7,8,9,20) 0.0079 -DE/DX = 0.0 ! + ! D42 D(7,8,9,21) -179.992 -DE/DX = 0.0 ! + ! D43 D(10,8,9,20) 180.0084 -DE/DX = 0.0 ! + ! D44 D(10,8,9,21) 0.0085 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227195 -1.808953 0.221026 + 2 6 0 -1.163538 -0.755507 0.137169 + 3 6 0 -1.523951 0.572658 0.032763 + 4 7 0 -0.545790 1.570321 -0.046566 + 5 6 0 -0.978867 2.944543 -0.154308 + 6 6 0 0.761204 1.237362 -0.021221 + 7 6 0 1.186656 -0.064394 0.081065 + 8 6 0 2.649727 -0.283073 0.097182 + 9 7 0 3.059057 -1.569806 0.197967 + 10 8 0 3.465201 0.642404 0.023879 + 11 6 0 0.196044 -1.112507 0.164373 + 12 1 0 -2.131010 -2.384520 1.154070 + 13 1 0 -2.131448 -2.524504 -0.609583 + 14 1 0 -3.234001 -1.373968 0.186769 + 15 1 0 -2.555899 0.915147 0.006370 + 16 1 0 -0.106422 3.603460 -0.207014 + 17 1 0 -1.588606 3.081220 -1.059727 + 18 1 0 -1.586900 3.221286 0.719741 + 19 1 0 1.479546 2.053129 -0.086008 + 20 1 0 2.420589 -2.348756 0.259506 + 21 1 0 4.049654 -1.765814 0.212771 + 22 1 0 0.468651 -2.163828 0.246976 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499382 0.000000 + 3 C 2.490395 1.380153 0.000000 + 4 N 3.783942 2.413472 1.399436 0.000000 + 5 C 4.928988 3.716105 2.440891 1.444871 0.000000 + 6 C 4.274254 2.775112 2.380479 1.348977 2.441317 + 7 C 3.836334 2.450347 2.784880 2.385362 3.714646 + 8 C 5.111557 3.842627 4.260987 3.696899 4.862865 + 9 N 5.291709 4.300824 5.061759 4.786974 6.066983 + 10 O 6.200919 4.836550 4.989647 4.117529 5.008127 + 11 C 2.521971 1.405935 2.411532 2.791483 4.235756 + 12 H 1.100500 2.150296 3.220365 4.426648 5.606978 + 13 H 1.100497 2.150311 3.220881 4.427062 5.607690 + 14 H 1.097289 2.161428 2.595639 3.993715 4.883800 + 15 H 2.752243 2.178730 1.087618 2.114851 2.575131 + 16 H 5.828817 4.498506 3.354496 2.086252 1.094582 + 17 H 5.095284 4.041500 2.736896 2.096849 1.100112 + 18 H 5.095292 4.041474 2.736993 2.096860 1.100114 + 19 H 5.361891 3.863177 3.350656 2.082462 2.615928 + 20 H 4.679185 3.924204 4.913804 4.924657 6.304488 + 21 H 6.277003 5.310726 6.046977 5.684643 6.899873 + 22 H 2.719228 2.158580 3.391859 3.880609 5.324641 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373331 0.000000 + 8 C 2.427398 1.479411 0.000000 + 9 N 3.634331 2.405373 1.354027 0.000000 + 10 O 2.769044 2.386336 1.235670 2.255911 0.000000 + 11 C 2.423991 1.444574 2.590953 2.899499 3.713063 + 12 H 4.781656 4.188225 5.328089 5.339914 6.461979 + 13 H 4.781760 4.187953 5.327585 5.339000 6.461660 + 14 H 4.777443 4.611764 5.984675 6.296114 6.997971 + 15 H 3.332831 3.869341 5.342520 6.143243 6.027300 + 16 H 2.526998 3.899769 4.774310 6.078401 4.645176 + 17 H 3.162265 4.347226 5.533568 6.694372 5.715154 + 18 H 3.162052 4.346977 5.533274 6.694156 5.714768 + 19 H 1.088893 2.144202 2.619298 3.962468 2.438247 + 20 H 3.961390 2.602450 2.084682 1.009055 3.177070 + 21 H 4.459565 3.333007 2.042468 1.009911 2.485313 + 22 H 3.424268 2.225013 2.883881 2.658094 4.111450 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830671 0.000000 + 13 H 2.830187 1.769200 0.000000 + 14 H 3.440069 1.781425 1.781441 0.000000 + 15 H 3.421920 3.519310 3.520050 2.394246 0.000000 + 16 H 4.740228 6.465865 6.466431 5.891656 3.643145 + 17 H 4.719189 5.921944 5.649907 4.910171 2.600788 + 18 H 4.719013 5.648872 5.922646 4.910536 2.601180 + 19 H 3.425101 5.853771 5.853898 5.834117 4.193847 + 20 H 2.546755 4.638812 4.637590 5.738457 5.956725 + 21 H 3.908895 6.282472 6.281552 7.294234 7.131864 + 22 H 1.089227 2.762203 2.761213 3.786441 4.322718 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787938 0.000000 + 18 H 1.787944 1.784973 0.000000 + 19 H 2.221140 3.379150 3.378892 0.000000 + 20 H 6.483233 6.877403 6.877293 4.514592 0.000000 + 21 H 6.802815 7.543406 7.543138 4.612922 1.730855 + 22 H 5.813642 5.783625 5.783447 4.349197 1.960718 + 21 22 + 21 H 0.000000 + 22 H 3.603216 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157172 2.467786 -0.000104 + 2 6 0 -1.350258 1.204047 0.000009 + 3 6 0 -1.993194 -0.017204 0.000093 + 4 7 0 -1.257475 -1.207641 0.000135 + 5 6 0 -1.981412 -2.458067 -0.000018 + 6 6 0 0.090905 -1.167512 0.000041 + 7 6 0 0.791515 0.013667 -0.000050 + 8 6 0 2.267133 -0.092202 -0.000031 + 9 7 0 2.948712 1.077772 0.000206 + 10 8 0 2.859935 -1.176391 -0.000210 + 11 6 0 0.054708 1.256209 -0.000089 + 12 1 0 -1.922504 3.078291 -0.885155 + 13 1 0 -1.921416 3.079173 0.884044 + 14 1 0 -3.235010 2.262101 0.000643 + 15 1 0 -3.075275 -0.126810 0.000280 + 16 1 0 -1.274571 -3.293822 0.000154 + 17 1 0 -2.621084 -2.527238 0.892328 + 18 1 0 -2.620692 -2.527263 -0.892645 + 19 1 0 0.612980 -2.123089 0.000057 + 20 1 0 2.496500 1.979823 0.000479 + 21 1 0 3.958320 1.053033 0.000104 + 22 1 0 0.551256 2.225670 -0.000105 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655811 0.8636211 0.5605193 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.17036 -14.45468 -14.40305 -10.32882 -10.27884 + Alpha occ. eigenvalues -- -10.26255 -10.25653 -10.24769 -10.23740 -10.22546 + Alpha occ. eigenvalues -- -10.22513 -1.04266 -1.00635 -0.91072 -0.84240 + Alpha occ. eigenvalues -- -0.80305 -0.73261 -0.71335 -0.67279 -0.62687 + Alpha occ. eigenvalues -- -0.59498 -0.55683 -0.52821 -0.50742 -0.49032 + Alpha occ. eigenvalues -- -0.48458 -0.46354 -0.43707 -0.43374 -0.42419 + Alpha occ. eigenvalues -- -0.42321 -0.41094 -0.39625 -0.37692 -0.37367 + Alpha occ. eigenvalues -- -0.36431 -0.30108 -0.28270 -0.27842 -0.26891 + Alpha occ. eigenvalues -- -0.13195 + Alpha virt. eigenvalues -- -0.02941 0.02757 0.04437 0.04745 0.05097 + Alpha virt. eigenvalues -- 0.07401 0.08003 0.08212 0.09125 0.10922 + Alpha virt. eigenvalues -- 0.11162 0.11767 0.12044 0.12925 0.13303 + Alpha virt. eigenvalues -- 0.13973 0.14768 0.16016 0.16079 0.16346 + Alpha virt. eigenvalues -- 0.17741 0.17759 0.18164 0.18996 0.19005 + Alpha virt. eigenvalues -- 0.20291 0.20844 0.22231 0.22537 0.23518 + Alpha virt. eigenvalues -- 0.23876 0.25368 0.25991 0.26022 0.26416 + Alpha virt. eigenvalues -- 0.27176 0.27372 0.29035 0.29988 0.30042 + Alpha virt. eigenvalues -- 0.30386 0.30595 0.32034 0.32284 0.32712 + Alpha virt. eigenvalues -- 0.33945 0.34299 0.34584 0.35521 0.35849 + Alpha virt. eigenvalues -- 0.36144 0.36438 0.37035 0.37183 0.37634 + Alpha virt. eigenvalues -- 0.38600 0.38739 0.38863 0.38914 0.40455 + Alpha virt. eigenvalues -- 0.40888 0.40897 0.41870 0.42112 0.42190 + Alpha virt. eigenvalues -- 0.42615 0.42803 0.43452 0.44347 0.45129 + Alpha virt. eigenvalues -- 0.45769 0.46888 0.47306 0.47687 0.48602 + Alpha virt. eigenvalues -- 0.48788 0.49771 0.50143 0.50165 0.50916 + Alpha virt. eigenvalues -- 0.51996 0.52273 0.52772 0.53413 0.53956 + Alpha virt. eigenvalues -- 0.54993 0.55219 0.55600 0.55995 0.56987 + Alpha virt. eigenvalues -- 0.57706 0.58284 0.60088 0.60283 0.60736 + Alpha virt. eigenvalues -- 0.61977 0.62052 0.63001 0.63696 0.64662 + Alpha virt. eigenvalues -- 0.66490 0.67393 0.68828 0.69498 0.70176 + Alpha virt. eigenvalues -- 0.70188 0.70994 0.71690 0.71742 0.73002 + Alpha virt. eigenvalues -- 0.73393 0.74345 0.74515 0.76144 0.76811 + Alpha virt. eigenvalues -- 0.77110 0.78393 0.79874 0.81240 0.81635 + Alpha virt. eigenvalues -- 0.83119 0.85153 0.85364 0.86643 0.88633 + Alpha virt. eigenvalues -- 0.89620 0.91254 0.92479 0.95831 0.96485 + Alpha virt. eigenvalues -- 0.96547 0.97775 0.98213 0.99579 1.00777 + Alpha virt. eigenvalues -- 1.02457 1.02528 1.03532 1.04854 1.05376 + Alpha virt. eigenvalues -- 1.06155 1.06649 1.08784 1.10525 1.11533 + Alpha virt. eigenvalues -- 1.13193 1.13991 1.16300 1.17168 1.18741 + Alpha virt. eigenvalues -- 1.22515 1.23139 1.24835 1.26233 1.27135 + Alpha virt. eigenvalues -- 1.27537 1.30593 1.32158 1.33147 1.34053 + Alpha virt. eigenvalues -- 1.36406 1.36697 1.37778 1.38316 1.40661 + Alpha virt. eigenvalues -- 1.42633 1.43630 1.47575 1.51171 1.52479 + Alpha virt. eigenvalues -- 1.56334 1.58679 1.58866 1.59926 1.61426 + Alpha virt. eigenvalues -- 1.62566 1.62809 1.63998 1.65565 1.66078 + Alpha virt. eigenvalues -- 1.68562 1.69870 1.70491 1.72138 1.74562 + Alpha virt. eigenvalues -- 1.75936 1.76148 1.78009 1.78792 1.80472 + Alpha virt. eigenvalues -- 1.82119 1.83122 1.84732 1.84778 1.86532 + Alpha virt. eigenvalues -- 1.91206 1.92495 1.94124 1.95564 1.96798 + Alpha virt. eigenvalues -- 1.97371 1.99328 1.99789 2.02218 2.03342 + Alpha virt. eigenvalues -- 2.04308 2.05575 2.05711 2.08133 2.10835 + Alpha virt. eigenvalues -- 2.11135 2.13576 2.14915 2.16114 2.16238 + Alpha virt. eigenvalues -- 2.18913 2.21249 2.23130 2.23218 2.24295 + Alpha virt. eigenvalues -- 2.24912 2.27346 2.29479 2.37044 2.37230 + Alpha virt. eigenvalues -- 2.38783 2.41060 2.41784 2.42619 2.47020 + Alpha virt. eigenvalues -- 2.47417 2.48790 2.51584 2.52437 2.54322 + Alpha virt. eigenvalues -- 2.56681 2.64023 2.65647 2.66076 2.66983 + Alpha virt. eigenvalues -- 2.68046 2.71658 2.72016 2.75279 2.75881 + Alpha virt. eigenvalues -- 2.78850 2.85228 2.91148 2.92118 2.95642 + Alpha virt. eigenvalues -- 2.95690 3.00177 3.02630 3.06008 3.07086 + Alpha virt. eigenvalues -- 3.09385 3.12297 3.14987 3.17136 3.18673 + Alpha virt. eigenvalues -- 3.20782 3.21968 3.22727 3.24753 3.35271 + Alpha virt. eigenvalues -- 3.43509 3.55197 3.60831 3.74280 3.88771 + Beta occ. eigenvalues -- -19.16910 -14.44971 -14.40310 -10.32852 -10.27882 + Beta occ. eigenvalues -- -10.26289 -10.25085 -10.25018 -10.23667 -10.22499 + Beta occ. eigenvalues -- -10.21778 -1.04075 -0.99797 -0.91007 -0.83666 + Beta occ. eigenvalues -- -0.79879 -0.72870 -0.71004 -0.66360 -0.62169 + Beta occ. eigenvalues -- -0.59404 -0.55573 -0.52595 -0.50314 -0.48697 + Beta occ. eigenvalues -- -0.47082 -0.46078 -0.43623 -0.42858 -0.42283 + Beta occ. eigenvalues -- -0.42185 -0.40970 -0.39476 -0.37129 -0.36717 + Beta occ. eigenvalues -- -0.36231 -0.27843 -0.26906 -0.26757 -0.26147 + Beta virt. eigenvalues -- -0.03610 -0.02380 0.02931 0.04869 0.05176 + Beta virt. eigenvalues -- 0.05625 0.07508 0.08198 0.08369 0.09264 + Beta virt. eigenvalues -- 0.11015 0.11339 0.12139 0.12272 0.13064 + Beta virt. eigenvalues -- 0.13802 0.14098 0.14813 0.16140 0.16701 + Beta virt. eigenvalues -- 0.16826 0.18017 0.18197 0.18250 0.19138 + Beta virt. eigenvalues -- 0.20079 0.20683 0.21092 0.22725 0.22737 + Beta virt. eigenvalues -- 0.23736 0.24030 0.25476 0.26108 0.26205 + Beta virt. eigenvalues -- 0.26725 0.27428 0.27695 0.29173 0.30112 + Beta virt. eigenvalues -- 0.30134 0.30796 0.30892 0.32188 0.32455 + Beta virt. eigenvalues -- 0.33069 0.34052 0.34568 0.34820 0.35624 + Beta virt. eigenvalues -- 0.36018 0.36381 0.36648 0.37240 0.37380 + Beta virt. eigenvalues -- 0.37899 0.38830 0.38844 0.39060 0.39453 + Beta virt. eigenvalues -- 0.40600 0.41150 0.41167 0.42225 0.42415 + Beta virt. eigenvalues -- 0.42547 0.42981 0.43104 0.43708 0.44495 + Beta virt. eigenvalues -- 0.45294 0.45951 0.47108 0.47556 0.47955 + Beta virt. eigenvalues -- 0.48705 0.49125 0.49988 0.50297 0.50392 + Beta virt. eigenvalues -- 0.51193 0.52157 0.52378 0.52931 0.53520 + Beta virt. eigenvalues -- 0.54274 0.55160 0.55540 0.55831 0.56098 + Beta virt. eigenvalues -- 0.57077 0.57887 0.58710 0.60277 0.60453 + Beta virt. eigenvalues -- 0.60845 0.62163 0.62353 0.63510 0.63863 + Beta virt. eigenvalues -- 0.64727 0.66810 0.67556 0.69214 0.69740 + Beta virt. eigenvalues -- 0.70393 0.70409 0.71183 0.71852 0.72119 + Beta virt. eigenvalues -- 0.73127 0.73653 0.74539 0.74863 0.76288 + Beta virt. eigenvalues -- 0.77296 0.77302 0.78545 0.80049 0.81478 + Beta virt. eigenvalues -- 0.81770 0.83706 0.85323 0.85506 0.86746 + Beta virt. eigenvalues -- 0.88771 0.89737 0.91906 0.92591 0.95932 + Beta virt. eigenvalues -- 0.96563 0.96684 0.98113 0.98456 0.99688 + Beta virt. eigenvalues -- 1.00887 1.02662 1.03183 1.03688 1.04894 + Beta virt. eigenvalues -- 1.05624 1.06837 1.07272 1.09269 1.10665 + Beta virt. eigenvalues -- 1.11883 1.14211 1.14721 1.17282 1.17373 + Beta virt. eigenvalues -- 1.18983 1.22595 1.23226 1.25193 1.26415 + Beta virt. eigenvalues -- 1.27424 1.27669 1.30845 1.32289 1.33429 + Beta virt. eigenvalues -- 1.34664 1.36544 1.36989 1.38071 1.39186 + Beta virt. eigenvalues -- 1.40941 1.42774 1.43793 1.47685 1.51567 + Beta virt. eigenvalues -- 1.52727 1.57142 1.58816 1.59484 1.60855 + Beta virt. eigenvalues -- 1.61808 1.62700 1.63119 1.64182 1.66007 + Beta virt. eigenvalues -- 1.66356 1.68665 1.70094 1.70555 1.72622 + Beta virt. eigenvalues -- 1.75024 1.76081 1.76413 1.78249 1.79026 + Beta virt. eigenvalues -- 1.80657 1.82400 1.83235 1.85055 1.85134 + Beta virt. eigenvalues -- 1.86615 1.91390 1.92737 1.94441 1.95760 + Beta virt. eigenvalues -- 1.97165 1.97450 1.99446 2.00066 2.02384 + Beta virt. eigenvalues -- 2.03664 2.05089 2.05763 2.06458 2.08330 + Beta virt. eigenvalues -- 2.11339 2.11344 2.13767 2.15654 2.16647 + Beta virt. eigenvalues -- 2.16793 2.19102 2.21560 2.23644 2.23779 + Beta virt. eigenvalues -- 2.24527 2.24955 2.27422 2.29751 2.37421 + Beta virt. eigenvalues -- 2.38200 2.39026 2.41669 2.41827 2.42917 + Beta virt. eigenvalues -- 2.47916 2.48374 2.48887 2.52243 2.52524 + Beta virt. eigenvalues -- 2.54355 2.57007 2.64164 2.65741 2.66112 + Beta virt. eigenvalues -- 2.67083 2.68217 2.71896 2.72155 2.76097 + Beta virt. eigenvalues -- 2.76663 2.78936 2.86250 2.91183 2.92696 + Beta virt. eigenvalues -- 2.96063 2.96354 3.00595 3.02910 3.06087 + Beta virt. eigenvalues -- 3.07223 3.09389 3.12534 3.15188 3.17352 + Beta virt. eigenvalues -- 3.19044 3.21191 3.22297 3.22924 3.25127 + Beta virt. eigenvalues -- 3.35304 3.43713 3.55306 3.60953 3.74422 + Beta virt. eigenvalues -- 3.88875 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.715118 -0.603122 -0.497756 0.099312 -0.001904 0.082954 + 2 C -0.603122 11.029080 -1.393883 -0.273731 -0.067380 -0.531272 + 3 C -0.497756 -1.393883 7.855015 -0.364401 -0.128975 -0.208910 + 4 N 0.099312 -0.273731 -0.364401 8.892369 0.600153 0.248270 + 5 C -0.001904 -0.067380 -0.128975 0.600153 4.442849 -0.206586 + 6 C 0.082954 -0.531272 -0.208910 0.248270 -0.206586 6.899394 + 7 C 0.030576 -0.361948 -0.154778 -0.500398 -0.095296 -0.153912 + 8 C -0.011298 0.152559 0.030675 0.013519 0.000438 -0.328863 + 9 N 0.000520 0.006472 0.001679 0.004993 -0.000161 0.003085 + 10 O 0.000735 -0.025932 0.003648 0.035727 -0.002494 -0.121046 + 11 C -0.087905 0.305360 -0.493035 0.127738 -0.036032 -0.367408 + 12 H 0.071432 0.136178 0.068895 -0.004037 0.000043 -0.003931 + 13 H 0.071870 0.135669 0.068912 -0.004032 0.000043 -0.003930 + 14 H 0.480080 0.083605 -0.160073 0.013899 0.000587 0.004453 + 15 H -0.113959 -0.580033 0.754882 -0.504086 -0.071698 0.059145 + 16 H 0.000227 0.010637 0.025532 -0.009572 0.262849 0.050021 + 17 H -0.000772 0.009300 0.035433 0.061976 0.249665 -0.003152 + 18 H -0.000771 0.009311 0.035367 0.062098 0.249732 -0.003174 + 19 H -0.003289 0.170477 0.132016 -0.541569 0.023924 -0.308825 + 20 H 0.001374 0.007639 0.000237 0.000871 -0.000034 -0.017765 + 21 H -0.000081 -0.000213 -0.000176 -0.000292 0.000013 0.004185 + 22 H 0.062375 -0.735283 0.140124 -0.029933 0.004041 0.115868 + 7 8 9 10 11 12 + 1 C 0.030576 -0.011298 0.000520 0.000735 -0.087905 0.071432 + 2 C -0.361948 0.152559 0.006472 -0.025932 0.305360 0.136178 + 3 C -0.154778 0.030675 0.001679 0.003648 -0.493035 0.068895 + 4 N -0.500398 0.013519 0.004993 0.035727 0.127738 -0.004037 + 5 C -0.095296 0.000438 -0.000161 -0.002494 -0.036032 0.000043 + 6 C -0.153912 -0.328863 0.003085 -0.121046 -0.367408 -0.003931 + 7 C 10.099331 -1.398844 0.140544 -0.026684 -0.014223 -0.004173 + 8 C -1.398844 6.749290 -0.049115 0.179747 -0.285338 0.000598 + 9 N 0.140544 -0.049115 6.098051 0.048292 0.022010 -0.000113 + 10 O -0.026684 0.179747 0.048292 8.641343 0.003543 -0.000013 + 11 C -0.014223 -0.285338 0.022010 0.003543 7.733278 0.016093 + 12 H -0.004173 0.000598 -0.000113 -0.000013 0.016093 0.561005 + 13 H -0.004180 0.000597 -0.000113 -0.000013 0.016019 0.069770 + 14 H 0.000198 -0.000544 0.000040 0.000024 0.022156 -0.046756 + 15 H 0.114689 0.000525 -0.000120 -0.000876 -0.030541 0.010298 + 16 H 0.028724 -0.001227 0.000035 0.001295 0.005545 0.000000 + 17 H -0.001400 0.000644 -0.000012 -0.000107 -0.003008 -0.000024 + 18 H -0.001405 0.000644 -0.000012 -0.000107 -0.003009 0.000011 + 19 H -0.320884 0.062686 -0.002806 0.053985 0.062335 0.000194 + 20 H -0.086046 0.228659 0.249778 -0.030875 -0.061809 -0.000139 + 21 H 0.044308 -0.180533 0.509400 0.004844 0.042176 -0.000009 + 22 H -0.260306 -0.046555 -0.038922 -0.014554 -0.927586 0.005175 + 13 14 15 16 17 18 + 1 C 0.071870 0.480080 -0.113959 0.000227 -0.000772 -0.000771 + 2 C 0.135669 0.083605 -0.580033 0.010637 0.009300 0.009311 + 3 C 0.068912 -0.160073 0.754882 0.025532 0.035433 0.035367 + 4 N -0.004032 0.013899 -0.504086 -0.009572 0.061976 0.062098 + 5 C 0.000043 0.000587 -0.071698 0.262849 0.249665 0.249732 + 6 C -0.003930 0.004453 0.059145 0.050021 -0.003152 -0.003174 + 7 C -0.004180 0.000198 0.114689 0.028724 -0.001400 -0.001405 + 8 C 0.000597 -0.000544 0.000525 -0.001227 0.000644 0.000644 + 9 N -0.000113 0.000040 -0.000120 0.000035 -0.000012 -0.000012 + 10 O -0.000013 0.000024 -0.000876 0.001295 -0.000107 -0.000107 + 11 C 0.016019 0.022156 -0.030541 0.005545 -0.003008 -0.003009 + 12 H 0.069770 -0.046756 0.010298 0.000000 -0.000024 0.000011 + 13 H 0.560701 -0.046707 0.010279 0.000000 0.000011 -0.000024 + 14 H -0.046707 0.600845 -0.069662 -0.000030 0.000025 0.000025 + 15 H 0.010279 -0.069662 1.372917 0.015817 -0.016976 -0.017026 + 16 H 0.000000 -0.000030 0.015817 0.773370 -0.037207 -0.037221 + 17 H 0.000011 0.000025 -0.016976 -0.037207 0.624527 -0.025363 + 18 H -0.000024 0.000025 -0.017026 -0.037221 -0.025363 0.624550 + 19 H 0.000194 -0.000278 0.026813 0.021658 0.003935 0.003919 + 20 H -0.000139 0.000041 -0.000043 -0.000004 0.000000 0.000000 + 21 H -0.000009 0.000001 -0.000001 0.000002 0.000001 0.000001 + 22 H 0.005263 0.002106 -0.004261 -0.000286 0.000075 0.000075 + 19 20 21 22 + 1 C -0.003289 0.001374 -0.000081 0.062375 + 2 C 0.170477 0.007639 -0.000213 -0.735283 + 3 C 0.132016 0.000237 -0.000176 0.140124 + 4 N -0.541569 0.000871 -0.000292 -0.029933 + 5 C 0.023924 -0.000034 0.000013 0.004041 + 6 C -0.308825 -0.017765 0.004185 0.115868 + 7 C -0.320884 -0.086046 0.044308 -0.260306 + 8 C 0.062686 0.228659 -0.180533 -0.046555 + 9 N -0.002806 0.249778 0.509400 -0.038922 + 10 O 0.053985 -0.030875 0.004844 -0.014554 + 11 C 0.062335 -0.061809 0.042176 -0.927586 + 12 H 0.000194 -0.000139 -0.000009 0.005175 + 13 H 0.000194 -0.000139 -0.000009 0.005263 + 14 H -0.000278 0.000041 0.000001 0.002106 + 15 H 0.026813 -0.000043 -0.000001 -0.004261 + 16 H 0.021658 -0.000004 0.000002 -0.000286 + 17 H 0.003935 0.000000 0.000001 0.000075 + 18 H 0.003919 0.000000 0.000001 0.000075 + 19 H 1.658572 0.002159 0.000296 0.014495 + 20 H 0.002159 1.296299 -0.495658 -0.000319 + 21 H 0.000296 -0.495658 1.056924 0.004743 + 22 H 0.014495 -0.000319 0.004743 2.179945 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.041200 0.021881 -0.008271 -0.004692 -0.000442 -0.003390 + 2 C 0.021881 -0.414725 -0.025990 0.055103 -0.001848 0.083129 + 3 C -0.008271 -0.025990 0.698245 -0.061783 0.011781 -0.028278 + 4 N -0.004692 0.055103 -0.061783 0.083053 -0.029796 -0.051392 + 5 C -0.000442 -0.001848 0.011781 -0.029796 -0.031182 0.012289 + 6 C -0.003390 0.083129 -0.028278 -0.051392 0.012289 -0.065096 + 7 C -0.006390 -0.052361 0.044072 0.029398 0.002743 0.021996 + 8 C -0.000008 -0.006666 -0.001730 0.003617 -0.000257 0.007939 + 9 N 0.000012 -0.000765 -0.000129 -0.000262 -0.000001 -0.001376 + 10 O 0.000014 -0.000288 -0.000003 -0.001551 -0.000008 -0.005806 + 11 C -0.003196 -0.016339 -0.085495 0.030065 -0.001669 0.030519 + 12 H -0.005074 -0.002644 0.004685 0.000080 0.000003 -0.000032 + 13 H -0.005039 -0.002671 0.004695 0.000082 0.000003 -0.000032 + 14 H 0.012397 -0.006161 -0.006934 0.000200 -0.000018 0.000195 + 15 H 0.007894 0.044936 0.000473 0.031362 0.001387 -0.002233 + 16 H 0.000008 -0.000615 -0.001986 0.007366 0.001448 -0.002445 + 17 H 0.000023 -0.001282 0.002688 0.000590 0.003265 -0.000849 + 18 H 0.000023 -0.001281 0.002689 0.000579 0.003265 -0.000849 + 19 H 0.000185 -0.016211 -0.000683 0.058345 0.006104 0.045654 + 20 H 0.000048 0.000105 0.000084 0.000160 -0.000000 0.000066 + 21 H -0.000001 0.000078 0.000004 0.000030 -0.000000 -0.000110 + 22 H -0.022071 0.003082 0.002013 -0.009709 0.000149 -0.017507 + 7 8 9 10 11 12 + 1 C -0.006390 -0.000008 0.000012 0.000014 -0.003196 -0.005074 + 2 C -0.052361 -0.006666 -0.000765 -0.000288 -0.016339 -0.002644 + 3 C 0.044072 -0.001730 -0.000129 -0.000003 -0.085495 0.004685 + 4 N 0.029398 0.003617 -0.000262 -0.001551 0.030065 0.000080 + 5 C 0.002743 -0.000257 -0.000001 -0.000008 -0.001669 0.000003 + 6 C 0.021996 0.007939 -0.001376 -0.005806 0.030519 -0.000032 + 7 C 0.110575 0.027821 0.000462 -0.005775 -0.057168 0.000100 + 8 C 0.027821 0.044793 -0.003672 -0.015156 -0.034738 -0.000015 + 9 N 0.000462 -0.003672 -0.000549 0.002146 0.004203 0.000007 + 10 O -0.005775 -0.015156 0.002146 0.055030 0.002717 0.000001 + 11 C -0.057168 -0.034738 0.004203 0.002717 0.884684 -0.005518 + 12 H 0.000100 -0.000015 0.000007 0.000001 -0.005518 0.007447 + 13 H 0.000095 -0.000014 0.000007 0.000001 -0.005528 -0.006929 + 14 H -0.000441 -0.000010 0.000001 0.000001 0.001737 -0.002172 + 15 H -0.011205 -0.000261 0.000011 0.000005 -0.002912 -0.001253 + 16 H -0.000331 0.000011 0.000001 0.000017 -0.000033 -0.000000 + 17 H -0.000474 -0.000009 0.000000 0.000008 -0.000179 0.000000 + 18 H -0.000474 -0.000009 0.000000 0.000007 -0.000179 0.000005 + 19 H -0.015024 -0.010208 0.000333 0.004661 -0.005900 -0.000004 + 20 H -0.000804 0.000610 0.000294 0.000281 0.004350 -0.000008 + 21 H 0.000089 0.000024 0.000618 0.000973 -0.000178 0.000000 + 22 H -0.055956 0.003953 -0.005386 -0.002282 -0.039046 0.003912 + 13 14 15 16 17 18 + 1 C -0.005039 0.012397 0.007894 0.000008 0.000023 0.000023 + 2 C -0.002671 -0.006161 0.044936 -0.000615 -0.001282 -0.001281 + 3 C 0.004695 -0.006934 0.000473 -0.001986 0.002688 0.002689 + 4 N 0.000082 0.000200 0.031362 0.007366 0.000590 0.000579 + 5 C 0.000003 -0.000018 0.001387 0.001448 0.003265 0.003265 + 6 C -0.000032 0.000195 -0.002233 -0.002445 -0.000849 -0.000849 + 7 C 0.000095 -0.000441 -0.011205 -0.000331 -0.000474 -0.000474 + 8 C -0.000014 -0.000010 -0.000261 0.000011 -0.000009 -0.000009 + 9 N 0.000007 0.000001 0.000011 0.000001 0.000000 0.000000 + 10 O 0.000001 0.000001 0.000005 0.000017 0.000008 0.000007 + 11 C -0.005528 0.001737 -0.002912 -0.000033 -0.000179 -0.000179 + 12 H -0.006929 -0.002172 -0.001253 -0.000000 0.000000 0.000005 + 13 H 0.007483 -0.002192 -0.001260 -0.000000 0.000005 0.000000 + 14 H -0.002192 0.004115 0.003398 0.000001 -0.000004 -0.000004 + 15 H -0.001260 0.003398 -0.125553 -0.000733 0.002017 0.002021 + 16 H -0.000000 0.000001 -0.000733 -0.001432 -0.000654 -0.000652 + 17 H 0.000005 -0.000004 0.002017 -0.000654 0.009522 0.000292 + 18 H 0.000000 -0.000004 0.002021 -0.000652 0.000292 0.009521 + 19 H -0.000004 -0.000001 -0.003824 -0.001479 -0.000302 -0.000302 + 20 H -0.000008 0.000005 -0.000004 -0.000000 -0.000000 -0.000000 + 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 22 H 0.003908 -0.001834 0.000008 0.000011 0.000027 0.000027 + 19 20 21 22 + 1 C 0.000185 0.000048 -0.000001 -0.022071 + 2 C -0.016211 0.000105 0.000078 0.003082 + 3 C -0.000683 0.000084 0.000004 0.002013 + 4 N 0.058345 0.000160 0.000030 -0.009709 + 5 C 0.006104 -0.000000 -0.000000 0.000149 + 6 C 0.045654 0.000066 -0.000110 -0.017507 + 7 C -0.015024 -0.000804 0.000089 -0.055956 + 8 C -0.010208 0.000610 0.000024 0.003953 + 9 N 0.000333 0.000294 0.000618 -0.005386 + 10 O 0.004661 0.000281 0.000973 -0.002282 + 11 C -0.005900 0.004350 -0.000178 -0.039046 + 12 H -0.000004 -0.000008 0.000000 0.003912 + 13 H -0.000004 -0.000008 0.000000 0.003908 + 14 H -0.000001 0.000005 -0.000000 -0.001834 + 15 H -0.003824 -0.000004 -0.000000 0.000008 + 16 H -0.001479 -0.000000 -0.000000 0.000011 + 17 H -0.000302 -0.000000 -0.000000 0.000027 + 18 H -0.000302 -0.000000 -0.000000 0.000027 + 19 H -0.072502 -0.000214 -0.000080 0.002913 + 20 H -0.000214 0.000298 0.000631 -0.000723 + 21 H -0.000080 0.000631 -0.001810 0.000618 + 22 H 0.002913 -0.000723 0.000618 0.024479 + Mulliken charges and spin densities: + 1 2 + 1 C 0.704284 0.025109 + 2 C -1.483489 -0.341530 + 3 C 0.249572 0.550147 + 4 N -0.928873 0.140844 + 5 C 0.776221 -0.022784 + 6 C 0.791397 0.022393 + 7 C -1.073894 0.030950 + 8 C 0.881738 0.016015 + 9 N 0.006473 -0.004043 + 10 O -0.750483 0.034993 + 11 C -0.046358 0.700197 + 12 H 0.119500 -0.007407 + 13 H 0.119818 -0.007398 + 14 H 0.115965 0.002276 + 15 H 0.043919 -0.055724 + 16 H -0.110163 -0.001498 + 17 H 0.102432 0.014682 + 18 H 0.102379 0.014679 + 19 H -0.060009 -0.008543 + 20 H -0.094228 0.005173 + 21 H 0.010080 0.000887 + 22 H 0.523720 -0.109414 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 1.059566 0.012580 + 2 C -1.483489 -0.341530 + 3 C 0.293491 0.494423 + 4 N -0.928873 0.140844 + 5 C 0.870868 0.005078 + 6 C 0.731389 0.013850 + 7 C -1.073894 0.030950 + 8 C 0.881738 0.016015 + 9 N -0.077676 0.002016 + 10 O -0.750483 0.034993 + 11 C 0.477362 0.590782 + Electronic spatial extent (au): = 1986.8401 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -4.6152 Y= 1.9364 Z= 0.0010 Tot= 5.0050 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -62.7250 YY= -54.2502 ZZ= -69.7215 + XY= 17.7994 XZ= 0.0020 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.4928 YY= 7.9820 ZZ= -7.4893 + XY= 17.7994 XZ= 0.0020 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -14.0903 YYY= -5.0568 ZZZ= -0.0022 XYY= -11.3525 + XXY= 38.2403 XXZ= 0.0101 XZZ= 0.8033 YZZ= -3.5707 + YYZ= 0.0049 XYZ= 0.0017 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1444.0073 YYYY= -875.5383 ZZZZ= -87.9150 XXXY= 187.4960 + XXXZ= -0.0003 YYYX= 71.3999 YYYZ= 0.0080 ZZZX= 0.0044 + ZZZY= -0.0038 XXYY= -399.4895 XXZZ= -291.0252 YYZZ= -177.5454 + XXYZ= -0.0016 YYXZ= 0.0134 ZZXY= 3.7488 + N-N= 5.949577789238D+02 E-N=-2.341240132222D+03 KE= 4.899624129761D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00481 5.41012 1.93047 1.80462 + 2 C(13) -0.05498 -61.80858 -22.05484 -20.61712 + 3 C(13) 0.06354 71.42990 25.48797 23.82645 + 4 N(14) 0.06449 20.83705 7.43518 6.95049 + 5 C(13) -0.01156 -12.99984 -4.63867 -4.33628 + 6 C(13) -0.00999 -11.23582 -4.00922 -3.74787 + 7 C(13) -0.00832 -9.35762 -3.33903 -3.12137 + 8 C(13) -0.00178 -1.99644 -0.71238 -0.66594 + 9 N(14) -0.00285 -0.92245 -0.32915 -0.30770 + 10 O(17) 0.01698 -10.29415 -3.67321 -3.43376 + 11 C(13) 0.08711 97.92935 34.94363 32.66571 + 12 H(1) -0.00231 -10.31981 -3.68237 -3.44232 + 13 H(1) -0.00231 -10.30375 -3.67663 -3.43696 + 14 H(1) -0.00042 -1.87001 -0.66727 -0.62377 + 15 H(1) -0.00695 -31.07042 -11.08670 -10.36398 + 16 H(1) 0.00004 0.17567 0.06268 0.05860 + 17 H(1) 0.00398 17.76972 6.34068 5.92734 + 18 H(1) 0.00398 17.77700 6.34327 5.92977 + 19 H(1) -0.00060 -2.66952 -0.95255 -0.89046 + 20 H(1) -0.00002 -0.06894 -0.02460 -0.02300 + 21 H(1) -0.00008 -0.36627 -0.13069 -0.12217 + 22 H(1) -0.00845 -37.76296 -13.47476 -12.59637 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.001494 0.003505 -0.004999 + 2 Atom 0.077462 0.065988 -0.143450 + 3 Atom -0.209673 -0.217665 0.427338 + 4 Atom -0.262389 -0.258240 0.520630 + 5 Atom -0.001901 0.009320 -0.007419 + 6 Atom -0.001952 -0.012694 0.014646 + 7 Atom -0.041778 -0.038519 0.080297 + 8 Atom -0.009271 -0.016058 0.025329 + 9 Atom 0.006044 -0.001227 -0.004817 + 10 Atom -0.086374 -0.089345 0.175719 + 11 Atom -0.275052 -0.268508 0.543560 + 12 Atom 0.000847 0.002138 -0.002985 + 13 Atom 0.000846 0.002139 -0.002985 + 14 Atom -0.000066 0.002989 -0.002923 + 15 Atom 0.027573 -0.029005 0.001432 + 16 Atom -0.004006 0.007591 -0.003585 + 17 Atom -0.000836 0.004422 -0.003585 + 18 Atom -0.000838 0.004423 -0.003584 + 19 Atom 0.000093 0.004685 -0.004778 + 20 Atom 0.005291 -0.002128 -0.003163 + 21 Atom 0.002518 -0.000837 -0.001682 + 22 Atom -0.022364 0.019274 0.003091 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.003183 0.000001 0.000002 + 2 Atom 0.010450 -0.000012 -0.000016 + 3 Atom -0.001021 0.000088 0.000036 + 4 Atom 0.000747 0.000018 -0.000042 + 5 Atom 0.005320 -0.000001 -0.000001 + 6 Atom 0.002291 -0.000003 -0.000001 + 7 Atom -0.005115 -0.000002 0.000012 + 8 Atom -0.003720 -0.000004 -0.000008 + 9 Atom 0.001509 0.000002 -0.000007 + 10 Atom -0.000440 0.000011 -0.000052 + 11 Atom 0.004166 0.000007 0.000031 + 12 Atom -0.002988 0.001159 -0.001411 + 13 Atom -0.002992 -0.001158 0.001410 + 14 Atom -0.003922 -0.000001 0.000001 + 15 Atom 0.005857 -0.000004 0.000001 + 16 Atom 0.000785 0.000000 0.000000 + 17 Atom 0.004659 -0.001613 -0.003014 + 18 Atom 0.004657 0.001613 0.003015 + 19 Atom -0.003297 -0.000001 0.000000 + 20 Atom 0.003958 0.000001 0.000001 + 21 Atom 0.000975 0.000000 -0.000000 + 22 Atom 0.030002 0.000000 -0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0050 -0.671 -0.239 -0.224 -0.0004 -0.0003 1.0000 + 1 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.8066 0.5911 0.0005 + Bcc 0.0058 0.783 0.280 0.261 -0.5911 0.8066 0.0000 + + Baa -0.1435 -19.250 -6.869 -6.421 0.0001 0.0001 1.0000 + 2 C(13) Bbb 0.0598 8.025 2.864 2.677 -0.5093 0.8606 -0.0000 + Bcc 0.0836 11.225 4.005 3.744 0.8606 0.5093 -0.0001 + + Baa -0.2178 -29.226 -10.429 -9.749 0.1247 0.9922 -0.0001 + 3 C(13) Bbb -0.2095 -28.119 -10.034 -9.379 0.9922 -0.1247 -0.0001 + Bcc 0.4273 57.345 20.462 19.128 0.0001 0.0001 1.0000 + + Baa -0.2625 -10.125 -3.613 -3.377 0.9851 -0.1719 -0.0000 + 4 N(14) Bbb -0.2581 -9.955 -3.552 -3.321 0.1719 0.9851 0.0000 + Bcc 0.5206 20.080 7.165 6.698 0.0000 -0.0001 1.0000 + + Baa -0.0074 -0.996 -0.355 -0.332 0.0002 -0.0000 1.0000 + 5 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 0.9289 -0.3703 -0.0002 + Bcc 0.0114 1.535 0.548 0.512 0.3703 0.9289 -0.0001 + + Baa -0.0132 -1.766 -0.630 -0.589 -0.2002 0.9798 0.0000 + 6 C(13) Bbb -0.0015 -0.199 -0.071 -0.066 0.9798 0.2002 0.0002 + Bcc 0.0146 1.965 0.701 0.656 -0.0002 -0.0001 1.0000 + + Baa -0.0455 -6.108 -2.179 -2.037 0.8073 0.5901 -0.0000 + 7 C(13) Bbb -0.0348 -4.667 -1.665 -1.557 -0.5901 0.8073 -0.0001 + Bcc 0.0803 10.775 3.845 3.594 -0.0000 0.0001 1.0000 + + Baa -0.0177 -2.375 -0.848 -0.792 0.4037 0.9149 0.0002 + 8 C(13) Bbb -0.0076 -1.024 -0.365 -0.341 0.9149 -0.4037 0.0000 + Bcc 0.0253 3.399 1.213 1.134 -0.0001 -0.0002 1.0000 + + Baa -0.0048 -0.186 -0.066 -0.062 -0.0005 0.0021 1.0000 + 9 N(14) Bbb -0.0015 -0.059 -0.021 -0.020 -0.1955 0.9807 -0.0021 + Bcc 0.0063 0.245 0.087 0.082 0.9807 0.1955 0.0001 + + Baa -0.0894 6.470 2.309 2.158 0.1434 0.9897 0.0002 + 10 O(17) Bbb -0.0863 6.245 2.228 2.083 0.9897 -0.1434 -0.0001 + Bcc 0.1757 -12.715 -4.537 -4.241 0.0000 -0.0002 1.0000 + + Baa -0.2771 -37.181 -13.267 -12.402 0.8993 -0.4372 0.0000 + 11 C(13) Bbb -0.2665 -35.759 -12.760 -11.928 0.4372 0.8993 -0.0000 + Bcc 0.5436 72.941 26.027 24.330 0.0000 0.0000 1.0000 + + Baa -0.0034 -1.817 -0.648 -0.606 -0.1472 0.1687 0.9746 + 12 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.7766 0.6299 0.0082 + Bcc 0.0050 2.651 0.946 0.884 -0.6125 0.7581 -0.2237 + + Baa -0.0034 -1.816 -0.648 -0.606 0.1469 -0.1686 0.9747 + 13 H(1) Bbb -0.0016 -0.837 -0.299 -0.279 0.7767 0.6298 -0.0082 + Bcc 0.0050 2.652 0.946 0.885 -0.6125 0.7582 0.2235 + + Baa -0.0029 -1.560 -0.557 -0.520 0.0022 0.0013 1.0000 + 14 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 0.8255 0.5644 -0.0025 + Bcc 0.0057 3.025 1.080 1.009 -0.5644 0.8255 0.0002 + + Baa -0.0296 -15.796 -5.636 -5.269 -0.1019 0.9948 -0.0001 + 15 H(1) Bbb 0.0014 0.764 0.273 0.255 0.0001 0.0001 1.0000 + Bcc 0.0282 15.032 5.364 5.014 0.9948 0.1019 -0.0001 + + Baa -0.0041 -2.166 -0.773 -0.722 0.9977 -0.0672 -0.0001 + 16 H(1) Bbb -0.0036 -1.913 -0.683 -0.638 0.0001 -0.0000 1.0000 + Bcc 0.0076 4.078 1.455 1.360 0.0672 0.9977 0.0000 + + Baa -0.0046 -2.452 -0.875 -0.818 0.0390 0.2986 0.9536 + 17 H(1) Bbb -0.0035 -1.890 -0.674 -0.630 0.8756 -0.4700 0.1114 + Bcc 0.0081 4.342 1.549 1.448 0.4815 0.8306 -0.2798 + + Baa -0.0046 -2.452 -0.875 -0.818 -0.0396 -0.2984 0.9536 + 18 H(1) Bbb -0.0035 -1.890 -0.674 -0.630 0.8757 -0.4701 -0.1107 + Bcc 0.0081 4.341 1.549 1.448 0.4813 0.8307 0.2799 + + Baa -0.0048 -2.549 -0.910 -0.850 0.0001 0.0000 1.0000 + 19 H(1) Bbb -0.0016 -0.869 -0.310 -0.290 0.8864 0.4629 -0.0001 + Bcc 0.0064 3.418 1.220 1.140 -0.4629 0.8864 0.0000 + + Baa -0.0038 -2.050 -0.732 -0.684 -0.3976 0.9176 -0.0010 + 20 H(1) Bbb -0.0032 -1.687 -0.602 -0.563 -0.0005 0.0009 1.0000 + Bcc 0.0070 3.738 1.334 1.247 0.9176 0.3976 0.0001 + + Baa -0.0017 -0.897 -0.320 -0.299 -0.0002 0.0005 1.0000 + 21 H(1) Bbb -0.0011 -0.587 -0.209 -0.196 -0.2602 0.9656 -0.0005 + Bcc 0.0028 1.484 0.529 0.495 0.9656 0.2602 0.0001 + + Baa -0.0381 -20.309 -7.247 -6.774 0.8860 -0.4636 -0.0000 + 22 H(1) Bbb 0.0031 1.649 0.588 0.550 0.0000 0.0000 1.0000 + Bcc 0.0350 18.660 6.658 6.224 0.4636 0.8860 -0.0000 + + + --------------------------------------------------------------------------------- + + Unable to Open any file for archive entry. + 1\1\GINC-EXP-4-10\FOpt\UPBE1PBE\GenECP\C8H11N2O1(2)\APLATT\11-Feb-2026 + \0\\# pbe1pbe emp=gd3bj genECP scrf=(smd,solvent=DMSO) opt freq\\A1b_r + ad_lowestE_conf_1_opt\\0,2\C,-2.2271954694,-1.8089525741,0.2210262645\ + C,-1.1635381859,-0.7555072655,0.1371691655\C,-1.5239510664,0.572658063 + 6,0.0327633945\N,-0.5457904923,1.5703205712,-0.0465662609\C,-0.9788674 + 756,2.9445431138,-0.1543080132\C,0.7612040034,1.2373615607,-0.02122111 + 9\C,1.1866559387,-0.0643937614,0.0810646667\C,2.6497269923,-0.28307317 + 08,0.0971820069\N,3.0590568979,-1.5698059619,0.1979674242\O,3.46520078 + 43,0.6424041806,0.0238786566\C,0.1960439352,-1.1125069275,0.1643728511 + \H,-2.1310098641,-2.3845199134,1.1540702188\H,-2.1314476258,-2.5245036 + 904,-0.6095829603\H,-3.2340009535,-1.3739682507,0.1867688261\H,-2.5558 + 994988,0.9151466694,0.006370171\H,-0.1064222189,3.6034604137,-0.207013 + 5922\H,-1.5886058513,3.0812204297,-1.0597273807\H,-1.5868999643,3.2212 + 861037,0.7197409158\H,1.4795457006,2.0531291577,-0.0860079369\H,2.4205 + 888329,-2.3487563109,0.2595060079\H,4.0496541059,-1.765814069,0.212771 + 0065\H,0.4686514749,-2.1638283686,0.2469756872\\Version=ES64L-G16RevC. + 01\State=2-A\HF=-495.3244241\S2=0.768162\S2-1=0.\S2A=0.750143\RMSD=4.1 + 65e-09\RMSF=6.529e-06\Dipole=-1.9383923,-0.3453126,0.0282472\Quadrupol + e=-5.7111176,11.1766568,-5.4655392,-10.5918566,0.8326938,-1.3104144\PG + =C01 [X(C8H11N2O1)]\\@ + The archive entry for this job was punched. + + + THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE + HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. + Job cpu time: 0 days 3 hours 58 minutes 47.8 seconds. + Elapsed time: 0 days 0 hours 15 minutes 17.0 seconds. + File lengths (MBytes): RWF= 163 Int= 0 D2E= 0 Chk= 12 Scr= 1 + Normal termination of Gaussian 16 at Wed Feb 11 12:39:41 2026. + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/GenECP Freq + -------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-13,82=7,116=2,124=41,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + -------------------------- + A1b_rad_lowestE_conf_1_opt + -------------------------- + Charge = 0 Multiplicity = 2 + Redundant internal coordinates found in file. (old form). + C,0,-2.2271954694,-1.8089525741,0.2210262645 + C,0,-1.1635381859,-0.7555072655,0.1371691655 + C,0,-1.5239510664,0.5726580636,0.0327633945 + N,0,-0.5457904923,1.5703205712,-0.0465662609 + C,0,-0.9788674756,2.9445431138,-0.1543080132 + C,0,0.7612040034,1.2373615607,-0.021221119 + C,0,1.1866559387,-0.0643937614,0.0810646667 + C,0,2.6497269923,-0.2830731708,0.0971820069 + N,0,3.0590568979,-1.5698059619,0.1979674242 + O,0,3.4652007843,0.6424041806,0.0238786566 + C,0,0.1960439352,-1.1125069275,0.1643728511 + H,0,-2.1310098641,-2.3845199134,1.1540702188 + H,0,-2.1314476258,-2.5245036904,-0.6095829603 + H,0,-3.2340009535,-1.3739682507,0.1867688261 + H,0,-2.5558994988,0.9151466694,0.006370171 + H,0,-0.1064222189,3.6034604137,-0.2070135922 + H,0,-1.5886058513,3.0812204297,-1.0597273807 + H,0,-1.5868999643,3.2212861037,0.7197409158 + H,0,1.4795457006,2.0531291577,-0.0860079369 + H,0,2.4205888329,-2.3487563109,0.2595060079 + H,0,4.0496541059,-1.765814069,0.2127710065 + H,0,0.4686514749,-2.1638283686,0.2469756872 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4994 calculate D2E/DX2 analytically ! + ! R2 R(1,12) 1.1005 calculate D2E/DX2 analytically ! + ! R3 R(1,13) 1.1005 calculate D2E/DX2 analytically ! + ! R4 R(1,14) 1.0973 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.3802 calculate D2E/DX2 analytically ! + ! R6 R(2,11) 1.4059 calculate D2E/DX2 analytically ! + ! R7 R(3,4) 1.3994 calculate D2E/DX2 analytically ! + ! R8 R(3,15) 1.0876 calculate D2E/DX2 analytically ! + ! R9 R(4,5) 1.4449 calculate D2E/DX2 analytically ! + ! R10 R(4,6) 1.349 calculate D2E/DX2 analytically ! + ! R11 R(5,16) 1.0946 calculate D2E/DX2 analytically ! + ! R12 R(5,17) 1.1001 calculate D2E/DX2 analytically ! + ! R13 R(5,18) 1.1001 calculate D2E/DX2 analytically ! + ! R14 R(6,7) 1.3733 calculate D2E/DX2 analytically ! + ! R15 R(6,19) 1.0889 calculate D2E/DX2 analytically ! + ! R16 R(7,8) 1.4794 calculate D2E/DX2 analytically ! + ! R17 R(7,11) 1.4446 calculate D2E/DX2 analytically ! + ! R18 R(8,9) 1.354 calculate D2E/DX2 analytically ! + ! R19 R(8,10) 1.2357 calculate D2E/DX2 analytically ! + ! R20 R(9,20) 1.0091 calculate D2E/DX2 analytically ! + ! R21 R(9,21) 1.0099 calculate D2E/DX2 analytically ! + ! R22 R(11,22) 1.0892 calculate D2E/DX2 analytically ! + ! A1 A(2,1,12) 110.663 calculate D2E/DX2 analytically ! + ! A2 A(2,1,13) 110.6645 calculate D2E/DX2 analytically ! + ! A3 A(2,1,14) 111.7549 calculate D2E/DX2 analytically ! + ! A4 A(12,1,13) 106.9924 calculate D2E/DX2 analytically ! + ! A5 A(12,1,14) 108.3 calculate D2E/DX2 analytically ! + ! A6 A(13,1,14) 108.3016 calculate D2E/DX2 analytically ! + ! A7 A(1,2,3) 119.6764 calculate D2E/DX2 analytically ! + ! A8 A(1,2,11) 120.4325 calculate D2E/DX2 analytically ! + ! A9 A(3,2,11) 119.8911 calculate D2E/DX2 analytically ! + ! A10 A(2,3,4) 120.518 calculate D2E/DX2 analytically ! + ! A11 A(2,3,15) 123.5487 calculate D2E/DX2 analytically ! + ! A12 A(4,3,15) 115.9333 calculate D2E/DX2 analytically ! + ! A13 A(3,4,5) 118.2141 calculate D2E/DX2 analytically ! + ! A14 A(3,4,6) 120.0125 calculate D2E/DX2 analytically ! + ! A15 A(5,4,6) 121.7734 calculate D2E/DX2 analytically ! + ! A16 A(4,5,16) 109.7083 calculate D2E/DX2 analytically ! + ! A17 A(4,5,17) 110.2224 calculate D2E/DX2 analytically ! + ! A18 A(4,5,18) 110.2231 calculate D2E/DX2 analytically ! + ! A19 A(16,5,17) 109.1081 calculate D2E/DX2 analytically ! + ! A20 A(16,5,18) 109.1084 calculate D2E/DX2 analytically ! + ! A21 A(17,5,18) 108.44 calculate D2E/DX2 analytically ! + ! A22 A(4,6,7) 122.3787 calculate D2E/DX2 analytically ! + ! A23 A(4,6,19) 116.9451 calculate D2E/DX2 analytically ! + ! A24 A(7,6,19) 120.6762 calculate D2E/DX2 analytically ! + ! A25 A(6,7,8) 116.5704 calculate D2E/DX2 analytically ! + ! A26 A(6,7,11) 118.6587 calculate D2E/DX2 analytically ! + ! A27 A(8,7,11) 124.7709 calculate D2E/DX2 analytically ! + ! A28 A(7,8,9) 116.1196 calculate D2E/DX2 analytically ! + ! A29 A(7,8,10) 122.7722 calculate D2E/DX2 analytically ! + ! A30 A(9,8,10) 121.1082 calculate D2E/DX2 analytically ! + ! A31 A(8,9,20) 123.1514 calculate D2E/DX2 analytically ! + ! A32 A(8,9,21) 118.8196 calculate D2E/DX2 analytically ! + ! A33 A(20,9,21) 118.029 calculate D2E/DX2 analytically ! + ! A34 A(2,11,7) 118.541 calculate D2E/DX2 analytically ! + ! A35 A(2,11,22) 119.2472 calculate D2E/DX2 analytically ! + ! A36 A(7,11,22) 122.2117 calculate D2E/DX2 analytically ! + ! D1 D(12,1,2,3) -120.7423 calculate D2E/DX2 analytically ! + ! D2 D(12,1,2,11) 59.2521 calculate D2E/DX2 analytically ! + ! D3 D(13,1,2,3) 120.8298 calculate D2E/DX2 analytically ! + ! D4 D(13,1,2,11) -59.1759 calculate D2E/DX2 analytically ! + ! D5 D(14,1,2,3) 0.0422 calculate D2E/DX2 analytically ! + ! D6 D(14,1,2,11) -179.9634 calculate D2E/DX2 analytically ! + ! D7 D(1,2,3,4) 179.997 calculate D2E/DX2 analytically ! + ! D8 D(1,2,3,15) -0.0125 calculate D2E/DX2 analytically ! + ! D9 D(11,2,3,4) 0.0026 calculate D2E/DX2 analytically ! + ! D10 D(11,2,3,15) 179.9931 calculate D2E/DX2 analytically ! + ! D11 D(1,2,11,7) -179.9965 calculate D2E/DX2 analytically ! + ! D12 D(1,2,11,22) 0.0086 calculate D2E/DX2 analytically ! + ! D13 D(3,2,11,7) -0.0022 calculate D2E/DX2 analytically ! + ! D14 D(3,2,11,22) -179.997 calculate D2E/DX2 analytically ! + ! D15 D(2,3,4,5) -179.9892 calculate D2E/DX2 analytically ! + ! D16 D(2,3,4,6) -0.0026 calculate D2E/DX2 analytically ! + ! D17 D(15,3,4,5) 0.0196 calculate D2E/DX2 analytically ! + ! D18 D(15,3,4,6) -179.9938 calculate D2E/DX2 analytically ! + ! D19 D(3,4,5,16) -179.9935 calculate D2E/DX2 analytically ! + ! D20 D(3,4,5,17) -59.8268 calculate D2E/DX2 analytically ! + ! D21 D(3,4,5,18) 59.8389 calculate D2E/DX2 analytically ! + ! D22 D(6,4,5,16) 0.0201 calculate D2E/DX2 analytically ! + ! D23 D(6,4,5,17) 120.1868 calculate D2E/DX2 analytically ! + ! D24 D(6,4,5,18) -120.1475 calculate D2E/DX2 analytically ! + ! D25 D(3,4,6,7) 0.0023 calculate D2E/DX2 analytically ! + ! D26 D(3,4,6,19) -179.9986 calculate D2E/DX2 analytically ! + ! D27 D(5,4,6,7) 179.9884 calculate D2E/DX2 analytically ! + ! D28 D(5,4,6,19) -0.0125 calculate D2E/DX2 analytically ! + ! D29 D(4,6,7,8) 179.995 calculate D2E/DX2 analytically ! + ! D30 D(4,6,7,11) -0.0019 calculate D2E/DX2 analytically ! + ! D31 D(19,6,7,8) -0.0041 calculate D2E/DX2 analytically ! + ! D32 D(19,6,7,11) 179.999 calculate D2E/DX2 analytically ! + ! D33 D(6,7,8,9) -179.9846 calculate D2E/DX2 analytically ! + ! D34 D(6,7,8,10) 0.015 calculate D2E/DX2 analytically ! + ! D35 D(11,7,8,9) 0.0121 calculate D2E/DX2 analytically ! + ! D36 D(11,7,8,10) -179.9883 calculate D2E/DX2 analytically ! + ! D37 D(6,7,11,2) 0.0019 calculate D2E/DX2 analytically ! + ! D38 D(6,7,11,22) 179.9965 calculate D2E/DX2 analytically ! + ! D39 D(8,7,11,2) -179.9948 calculate D2E/DX2 analytically ! + ! D40 D(8,7,11,22) -0.0001 calculate D2E/DX2 analytically ! + ! D41 D(7,8,9,20) 0.0079 calculate D2E/DX2 analytically ! + ! D42 D(7,8,9,21) -179.992 calculate D2E/DX2 analytically ! + ! D43 D(10,8,9,20) -179.9916 calculate D2E/DX2 analytically ! + ! D44 D(10,8,9,21) 0.0085 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.227195 -1.808953 0.221026 + 2 6 0 -1.163538 -0.755507 0.137169 + 3 6 0 -1.523951 0.572658 0.032763 + 4 7 0 -0.545790 1.570321 -0.046566 + 5 6 0 -0.978867 2.944543 -0.154308 + 6 6 0 0.761204 1.237362 -0.021221 + 7 6 0 1.186656 -0.064394 0.081065 + 8 6 0 2.649727 -0.283073 0.097182 + 9 7 0 3.059057 -1.569806 0.197967 + 10 8 0 3.465201 0.642404 0.023879 + 11 6 0 0.196044 -1.112507 0.164373 + 12 1 0 -2.131010 -2.384520 1.154070 + 13 1 0 -2.131448 -2.524504 -0.609583 + 14 1 0 -3.234001 -1.373968 0.186769 + 15 1 0 -2.555899 0.915147 0.006370 + 16 1 0 -0.106422 3.603460 -0.207014 + 17 1 0 -1.588606 3.081220 -1.059727 + 18 1 0 -1.586900 3.221286 0.719741 + 19 1 0 1.479546 2.053129 -0.086008 + 20 1 0 2.420589 -2.348756 0.259506 + 21 1 0 4.049654 -1.765814 0.212771 + 22 1 0 0.468651 -2.163828 0.246976 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.499382 0.000000 + 3 C 2.490395 1.380153 0.000000 + 4 N 3.783942 2.413472 1.399436 0.000000 + 5 C 4.928988 3.716105 2.440891 1.444871 0.000000 + 6 C 4.274254 2.775112 2.380479 1.348977 2.441317 + 7 C 3.836334 2.450347 2.784880 2.385362 3.714646 + 8 C 5.111557 3.842627 4.260987 3.696899 4.862865 + 9 N 5.291709 4.300824 5.061759 4.786974 6.066983 + 10 O 6.200919 4.836550 4.989647 4.117529 5.008127 + 11 C 2.521971 1.405935 2.411532 2.791483 4.235756 + 12 H 1.100500 2.150296 3.220365 4.426648 5.606978 + 13 H 1.100497 2.150311 3.220881 4.427062 5.607690 + 14 H 1.097289 2.161428 2.595639 3.993715 4.883800 + 15 H 2.752243 2.178730 1.087618 2.114851 2.575131 + 16 H 5.828817 4.498506 3.354496 2.086252 1.094582 + 17 H 5.095284 4.041500 2.736896 2.096849 1.100112 + 18 H 5.095292 4.041474 2.736993 2.096860 1.100114 + 19 H 5.361891 3.863177 3.350656 2.082462 2.615928 + 20 H 4.679185 3.924204 4.913804 4.924657 6.304488 + 21 H 6.277003 5.310726 6.046977 5.684643 6.899873 + 22 H 2.719228 2.158580 3.391859 3.880609 5.324641 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 1.373331 0.000000 + 8 C 2.427398 1.479411 0.000000 + 9 N 3.634331 2.405373 1.354027 0.000000 + 10 O 2.769044 2.386336 1.235670 2.255911 0.000000 + 11 C 2.423991 1.444574 2.590953 2.899499 3.713063 + 12 H 4.781656 4.188225 5.328089 5.339914 6.461979 + 13 H 4.781760 4.187953 5.327585 5.339000 6.461660 + 14 H 4.777443 4.611764 5.984675 6.296114 6.997971 + 15 H 3.332831 3.869341 5.342520 6.143243 6.027300 + 16 H 2.526998 3.899769 4.774310 6.078401 4.645176 + 17 H 3.162265 4.347226 5.533568 6.694372 5.715154 + 18 H 3.162052 4.346977 5.533274 6.694156 5.714768 + 19 H 1.088893 2.144202 2.619298 3.962468 2.438247 + 20 H 3.961390 2.602450 2.084682 1.009055 3.177070 + 21 H 4.459565 3.333007 2.042468 1.009911 2.485313 + 22 H 3.424268 2.225013 2.883881 2.658094 4.111450 + 11 12 13 14 15 + 11 C 0.000000 + 12 H 2.830671 0.000000 + 13 H 2.830187 1.769200 0.000000 + 14 H 3.440069 1.781425 1.781441 0.000000 + 15 H 3.421920 3.519310 3.520050 2.394246 0.000000 + 16 H 4.740228 6.465865 6.466431 5.891656 3.643145 + 17 H 4.719189 5.921944 5.649907 4.910171 2.600788 + 18 H 4.719013 5.648872 5.922646 4.910536 2.601180 + 19 H 3.425101 5.853771 5.853898 5.834117 4.193847 + 20 H 2.546755 4.638812 4.637590 5.738457 5.956725 + 21 H 3.908895 6.282472 6.281552 7.294234 7.131864 + 22 H 1.089227 2.762203 2.761213 3.786441 4.322718 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 1.787938 0.000000 + 18 H 1.787944 1.784973 0.000000 + 19 H 2.221140 3.379150 3.378892 0.000000 + 20 H 6.483233 6.877403 6.877293 4.514592 0.000000 + 21 H 6.802815 7.543406 7.543138 4.612922 1.730855 + 22 H 5.813642 5.783625 5.783447 4.349197 1.960718 + 21 22 + 21 H 0.000000 + 22 H 3.603216 0.000000 + Stoichiometry C8H11N2O(2) + Framework group C1[X(C8H11N2O)] + Deg. of freedom 60 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.157172 2.467786 -0.000104 + 2 6 0 -1.350258 1.204047 0.000009 + 3 6 0 -1.993194 -0.017204 0.000093 + 4 7 0 -1.257475 -1.207641 0.000135 + 5 6 0 -1.981412 -2.458067 -0.000018 + 6 6 0 0.090905 -1.167512 0.000041 + 7 6 0 0.791515 0.013667 -0.000050 + 8 6 0 2.267133 -0.092202 -0.000031 + 9 7 0 2.948712 1.077772 0.000206 + 10 8 0 2.859935 -1.176391 -0.000210 + 11 6 0 0.054708 1.256209 -0.000089 + 12 1 0 -1.922504 3.078291 -0.885155 + 13 1 0 -1.921416 3.079173 0.884044 + 14 1 0 -3.235010 2.262101 0.000643 + 15 1 0 -3.075275 -0.126810 0.000280 + 16 1 0 -1.274571 -3.293822 0.000154 + 17 1 0 -2.621084 -2.527238 0.892328 + 18 1 0 -2.620692 -2.527263 -0.892645 + 19 1 0 0.612980 -2.123089 0.000057 + 20 1 0 2.496500 1.979823 0.000479 + 21 1 0 3.958320 1.053033 0.000104 + 22 1 0 0.551256 2.225670 -0.000105 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.5655811 0.8636211 0.5605193 + Basis read from chk: "/scratch/aplatt/job_46371443/Gau-3795827.chk" (5D, 7F) + Pseudo-potential data read from chk file. + There are 333 symmetry adapted cartesian basis functions of A symmetry. + There are 311 symmetry adapted basis functions of A symmetry. + 311 basis functions, 465 primitive gaussians, 333 cartesian basis functions + 41 alpha electrons 40 beta electrons + nuclear repulsion energy 594.9771444430 Hartrees. + NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 594.9573067831 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 22. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 594.9577789238 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 311 RedAO= T EigKep= 8.88D-06 NBF= 311 + NBsUse= 311 1.00D-06 EigRej= -1.00D+00 NBFU= 311 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371443/Gau-3795827.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 9398700. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. + Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1291 124. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. + Iteration 1 A^-1*A deviation from orthogonality is 1.46D-14 for 1371 1244. + Error on total polarization charges = 0.03896 + SCF Done: E(UPBE1PBE) = -495.324424101 A.U. after 1 cycles + NFock= 1 Conv=0.99D-09 -V/T= 2.0109 + = 0.0000 = 0.0000 = 0.5000 = 0.7682 S= 0.5090 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.30 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7682, after 0.7501 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 311 + NBasis= 311 NAE= 41 NBE= 40 NFC= 0 NFV= 0 + NROrb= 311 NOA= 41 NOB= 40 NVA= 270 NVB= 271 + + **** Warning!!: The largest alpha MO coefficient is 0.59219267D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.61297949D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 23 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=1111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 and R2 ints in memory in canonical form, NReq=2372492778. + There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 66 vectors produced by pass 0 Test12= 3.18D-14 1.45D-09 XBig12= 3.67D+02 9.75D+00. + AX will form 66 AO Fock derivatives at one time. + 66 vectors produced by pass 1 Test12= 3.18D-14 1.45D-09 XBig12= 5.73D+01 1.51D+00. + 66 vectors produced by pass 2 Test12= 3.18D-14 1.45D-09 XBig12= 7.38D-01 1.62D-01. + 66 vectors produced by pass 3 Test12= 3.18D-14 1.45D-09 XBig12= 7.76D-03 1.53D-02. + 66 vectors produced by pass 4 Test12= 3.18D-14 1.45D-09 XBig12= 5.82D-05 7.22D-04. + 66 vectors produced by pass 5 Test12= 3.18D-14 1.45D-09 XBig12= 2.39D-07 4.57D-05. + 58 vectors produced by pass 6 Test12= 3.18D-14 1.45D-09 XBig12= 1.60D-09 4.27D-06. + 25 vectors produced by pass 7 Test12= 3.18D-14 1.45D-09 XBig12= 8.13D-12 2.48D-07. + 3 vectors produced by pass 8 Test12= 3.18D-14 1.45D-09 XBig12= 2.83D-14 1.45D-08. + InvSVY: IOpt=1 It= 1 EMax= 3.75D-15 + Solved reduced A of dimension 482 with 69 vectors. + Isotropic polarizability for W= 0.000000 181.79 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.17036 -14.45468 -14.40305 -10.32882 -10.27884 + Alpha occ. eigenvalues -- -10.26255 -10.25653 -10.24769 -10.23740 -10.22546 + Alpha occ. eigenvalues -- -10.22513 -1.04266 -1.00635 -0.91072 -0.84240 + Alpha occ. eigenvalues -- -0.80305 -0.73261 -0.71335 -0.67279 -0.62687 + Alpha occ. eigenvalues -- -0.59498 -0.55683 -0.52821 -0.50742 -0.49032 + Alpha occ. eigenvalues -- -0.48458 -0.46354 -0.43707 -0.43374 -0.42419 + Alpha occ. eigenvalues -- -0.42321 -0.41094 -0.39625 -0.37692 -0.37367 + Alpha occ. eigenvalues -- -0.36431 -0.30108 -0.28270 -0.27842 -0.26891 + Alpha occ. eigenvalues -- -0.13195 + Alpha virt. eigenvalues -- -0.02941 0.02757 0.04437 0.04745 0.05097 + Alpha virt. eigenvalues -- 0.07401 0.08003 0.08212 0.09125 0.10922 + Alpha virt. eigenvalues -- 0.11162 0.11767 0.12044 0.12925 0.13303 + Alpha virt. eigenvalues -- 0.13973 0.14768 0.16016 0.16079 0.16346 + Alpha virt. eigenvalues -- 0.17741 0.17759 0.18164 0.18996 0.19005 + Alpha virt. eigenvalues -- 0.20291 0.20844 0.22231 0.22537 0.23518 + Alpha virt. eigenvalues -- 0.23876 0.25368 0.25991 0.26022 0.26416 + Alpha virt. eigenvalues -- 0.27176 0.27372 0.29035 0.29988 0.30042 + Alpha virt. eigenvalues -- 0.30386 0.30595 0.32034 0.32284 0.32712 + Alpha virt. eigenvalues -- 0.33945 0.34299 0.34584 0.35521 0.35849 + Alpha virt. eigenvalues -- 0.36144 0.36438 0.37035 0.37183 0.37634 + Alpha virt. eigenvalues -- 0.38600 0.38739 0.38863 0.38914 0.40455 + Alpha virt. eigenvalues -- 0.40888 0.40897 0.41870 0.42112 0.42190 + Alpha virt. eigenvalues -- 0.42615 0.42803 0.43452 0.44347 0.45129 + Alpha virt. eigenvalues -- 0.45769 0.46888 0.47306 0.47687 0.48602 + Alpha virt. eigenvalues -- 0.48788 0.49771 0.50143 0.50165 0.50916 + Alpha virt. eigenvalues -- 0.51996 0.52273 0.52772 0.53413 0.53956 + Alpha virt. eigenvalues -- 0.54993 0.55219 0.55600 0.55995 0.56987 + Alpha virt. eigenvalues -- 0.57706 0.58284 0.60088 0.60283 0.60736 + Alpha virt. eigenvalues -- 0.61977 0.62052 0.63001 0.63696 0.64662 + Alpha virt. eigenvalues -- 0.66490 0.67393 0.68828 0.69498 0.70176 + Alpha virt. eigenvalues -- 0.70188 0.70994 0.71690 0.71742 0.73002 + Alpha virt. eigenvalues -- 0.73393 0.74345 0.74515 0.76144 0.76811 + Alpha virt. eigenvalues -- 0.77110 0.78393 0.79874 0.81240 0.81635 + Alpha virt. eigenvalues -- 0.83119 0.85153 0.85364 0.86643 0.88633 + Alpha virt. eigenvalues -- 0.89620 0.91254 0.92479 0.95831 0.96485 + Alpha virt. eigenvalues -- 0.96548 0.97775 0.98213 0.99579 1.00777 + Alpha virt. eigenvalues -- 1.02457 1.02528 1.03532 1.04854 1.05376 + Alpha virt. eigenvalues -- 1.06155 1.06649 1.08784 1.10525 1.11533 + Alpha virt. eigenvalues -- 1.13193 1.13991 1.16300 1.17168 1.18741 + Alpha virt. eigenvalues -- 1.22515 1.23139 1.24835 1.26233 1.27135 + Alpha virt. eigenvalues -- 1.27537 1.30593 1.32158 1.33147 1.34053 + Alpha virt. eigenvalues -- 1.36406 1.36697 1.37778 1.38316 1.40661 + Alpha virt. eigenvalues -- 1.42633 1.43630 1.47575 1.51171 1.52479 + Alpha virt. eigenvalues -- 1.56334 1.58679 1.58866 1.59926 1.61426 + Alpha virt. eigenvalues -- 1.62566 1.62809 1.63998 1.65565 1.66078 + Alpha virt. eigenvalues -- 1.68562 1.69870 1.70491 1.72138 1.74562 + Alpha virt. eigenvalues -- 1.75936 1.76148 1.78009 1.78792 1.80472 + Alpha virt. eigenvalues -- 1.82119 1.83122 1.84732 1.84778 1.86532 + Alpha virt. eigenvalues -- 1.91206 1.92495 1.94124 1.95564 1.96798 + Alpha virt. eigenvalues -- 1.97371 1.99328 1.99789 2.02218 2.03342 + Alpha virt. eigenvalues -- 2.04308 2.05575 2.05711 2.08133 2.10835 + Alpha virt. eigenvalues -- 2.11135 2.13576 2.14915 2.16114 2.16238 + Alpha virt. eigenvalues -- 2.18913 2.21249 2.23130 2.23218 2.24295 + Alpha virt. eigenvalues -- 2.24912 2.27346 2.29479 2.37044 2.37230 + Alpha virt. eigenvalues -- 2.38783 2.41060 2.41784 2.42619 2.47020 + Alpha virt. eigenvalues -- 2.47417 2.48790 2.51584 2.52437 2.54322 + Alpha virt. eigenvalues -- 2.56681 2.64023 2.65647 2.66076 2.66983 + Alpha virt. eigenvalues -- 2.68046 2.71658 2.72016 2.75279 2.75881 + Alpha virt. eigenvalues -- 2.78850 2.85228 2.91148 2.92118 2.95642 + Alpha virt. eigenvalues -- 2.95690 3.00177 3.02630 3.06008 3.07086 + Alpha virt. eigenvalues -- 3.09385 3.12297 3.14987 3.17136 3.18673 + Alpha virt. eigenvalues -- 3.20782 3.21968 3.22727 3.24753 3.35271 + Alpha virt. eigenvalues -- 3.43509 3.55197 3.60831 3.74280 3.88771 + Beta occ. eigenvalues -- -19.16910 -14.44971 -14.40310 -10.32852 -10.27882 + Beta occ. eigenvalues -- -10.26289 -10.25085 -10.25018 -10.23667 -10.22499 + Beta occ. eigenvalues -- -10.21778 -1.04075 -0.99797 -0.91007 -0.83666 + Beta occ. eigenvalues -- -0.79879 -0.72870 -0.71004 -0.66360 -0.62169 + Beta occ. eigenvalues -- -0.59404 -0.55573 -0.52595 -0.50314 -0.48697 + Beta occ. eigenvalues -- -0.47082 -0.46078 -0.43623 -0.42858 -0.42283 + Beta occ. eigenvalues -- -0.42185 -0.40970 -0.39476 -0.37129 -0.36717 + Beta occ. eigenvalues -- -0.36231 -0.27843 -0.26906 -0.26757 -0.26147 + Beta virt. eigenvalues -- -0.03610 -0.02380 0.02931 0.04869 0.05176 + Beta virt. eigenvalues -- 0.05625 0.07508 0.08198 0.08369 0.09264 + Beta virt. eigenvalues -- 0.11015 0.11339 0.12139 0.12272 0.13064 + Beta virt. eigenvalues -- 0.13802 0.14098 0.14813 0.16140 0.16701 + Beta virt. eigenvalues -- 0.16826 0.18017 0.18197 0.18250 0.19138 + Beta virt. eigenvalues -- 0.20079 0.20683 0.21092 0.22725 0.22737 + Beta virt. eigenvalues -- 0.23736 0.24030 0.25476 0.26108 0.26205 + Beta virt. eigenvalues -- 0.26725 0.27428 0.27695 0.29173 0.30112 + Beta virt. eigenvalues -- 0.30134 0.30796 0.30892 0.32188 0.32455 + Beta virt. eigenvalues -- 0.33069 0.34052 0.34568 0.34820 0.35624 + Beta virt. eigenvalues -- 0.36018 0.36381 0.36648 0.37240 0.37380 + Beta virt. eigenvalues -- 0.37899 0.38830 0.38844 0.39060 0.39453 + Beta virt. eigenvalues -- 0.40600 0.41150 0.41167 0.42225 0.42415 + Beta virt. eigenvalues -- 0.42547 0.42981 0.43104 0.43708 0.44495 + Beta virt. eigenvalues -- 0.45294 0.45951 0.47108 0.47556 0.47955 + Beta virt. eigenvalues -- 0.48705 0.49125 0.49988 0.50297 0.50392 + Beta virt. eigenvalues -- 0.51193 0.52157 0.52378 0.52931 0.53520 + Beta virt. eigenvalues -- 0.54274 0.55160 0.55540 0.55831 0.56098 + Beta virt. eigenvalues -- 0.57077 0.57887 0.58710 0.60277 0.60453 + Beta virt. eigenvalues -- 0.60845 0.62163 0.62353 0.63510 0.63863 + Beta virt. eigenvalues -- 0.64727 0.66810 0.67556 0.69214 0.69740 + Beta virt. eigenvalues -- 0.70393 0.70409 0.71183 0.71852 0.72119 + Beta virt. eigenvalues -- 0.73127 0.73653 0.74539 0.74863 0.76288 + Beta virt. eigenvalues -- 0.77296 0.77302 0.78545 0.80049 0.81478 + Beta virt. eigenvalues -- 0.81770 0.83706 0.85323 0.85506 0.86746 + Beta virt. eigenvalues -- 0.88771 0.89737 0.91906 0.92591 0.95932 + Beta virt. eigenvalues -- 0.96563 0.96684 0.98113 0.98456 0.99688 + Beta virt. eigenvalues -- 1.00887 1.02662 1.03183 1.03688 1.04894 + Beta virt. eigenvalues -- 1.05624 1.06837 1.07272 1.09269 1.10665 + Beta virt. eigenvalues -- 1.11883 1.14211 1.14721 1.17282 1.17373 + Beta virt. eigenvalues -- 1.18983 1.22595 1.23226 1.25193 1.26415 + Beta virt. eigenvalues -- 1.27424 1.27669 1.30845 1.32289 1.33429 + Beta virt. eigenvalues -- 1.34664 1.36544 1.36989 1.38071 1.39186 + Beta virt. eigenvalues -- 1.40941 1.42774 1.43793 1.47685 1.51567 + Beta virt. eigenvalues -- 1.52727 1.57142 1.58816 1.59484 1.60855 + Beta virt. eigenvalues -- 1.61808 1.62700 1.63119 1.64182 1.66007 + Beta virt. eigenvalues -- 1.66356 1.68665 1.70094 1.70555 1.72622 + Beta virt. eigenvalues -- 1.75024 1.76081 1.76413 1.78249 1.79026 + Beta virt. eigenvalues -- 1.80657 1.82400 1.83235 1.85055 1.85134 + Beta virt. eigenvalues -- 1.86615 1.91390 1.92737 1.94441 1.95760 + Beta virt. eigenvalues -- 1.97165 1.97450 1.99446 2.00066 2.02384 + Beta virt. eigenvalues -- 2.03664 2.05089 2.05763 2.06458 2.08330 + Beta virt. eigenvalues -- 2.11339 2.11344 2.13767 2.15654 2.16647 + Beta virt. eigenvalues -- 2.16793 2.19102 2.21560 2.23644 2.23779 + Beta virt. eigenvalues -- 2.24527 2.24955 2.27422 2.29751 2.37421 + Beta virt. eigenvalues -- 2.38200 2.39026 2.41669 2.41827 2.42917 + Beta virt. eigenvalues -- 2.47916 2.48374 2.48887 2.52243 2.52524 + Beta virt. eigenvalues -- 2.54355 2.57007 2.64164 2.65741 2.66112 + Beta virt. eigenvalues -- 2.67083 2.68217 2.71896 2.72155 2.76097 + Beta virt. eigenvalues -- 2.76663 2.78936 2.86250 2.91183 2.92696 + Beta virt. eigenvalues -- 2.96063 2.96354 3.00595 3.02910 3.06087 + Beta virt. eigenvalues -- 3.07223 3.09389 3.12534 3.15188 3.17352 + Beta virt. eigenvalues -- 3.19044 3.21191 3.22297 3.22924 3.25127 + Beta virt. eigenvalues -- 3.35304 3.43713 3.55306 3.60953 3.74422 + Beta virt. eigenvalues -- 3.88875 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 5.715118 -0.603122 -0.497756 0.099312 -0.001904 0.082954 + 2 C -0.603122 11.029080 -1.393883 -0.273731 -0.067380 -0.531272 + 3 C -0.497756 -1.393883 7.855015 -0.364401 -0.128975 -0.208910 + 4 N 0.099312 -0.273731 -0.364401 8.892369 0.600153 0.248270 + 5 C -0.001904 -0.067380 -0.128975 0.600153 4.442849 -0.206586 + 6 C 0.082954 -0.531272 -0.208910 0.248270 -0.206586 6.899394 + 7 C 0.030576 -0.361948 -0.154778 -0.500398 -0.095296 -0.153912 + 8 C -0.011298 0.152559 0.030675 0.013519 0.000438 -0.328863 + 9 N 0.000520 0.006472 0.001679 0.004993 -0.000161 0.003085 + 10 O 0.000735 -0.025932 0.003648 0.035727 -0.002494 -0.121046 + 11 C -0.087905 0.305360 -0.493035 0.127738 -0.036032 -0.367408 + 12 H 0.071432 0.136178 0.068895 -0.004037 0.000043 -0.003931 + 13 H 0.071870 0.135669 0.068912 -0.004032 0.000043 -0.003930 + 14 H 0.480080 0.083605 -0.160073 0.013899 0.000587 0.004453 + 15 H -0.113959 -0.580033 0.754882 -0.504086 -0.071698 0.059145 + 16 H 0.000227 0.010637 0.025532 -0.009572 0.262849 0.050021 + 17 H -0.000772 0.009300 0.035433 0.061976 0.249665 -0.003152 + 18 H -0.000771 0.009311 0.035367 0.062098 0.249732 -0.003174 + 19 H -0.003289 0.170477 0.132016 -0.541569 0.023924 -0.308825 + 20 H 0.001374 0.007639 0.000237 0.000871 -0.000034 -0.017765 + 21 H -0.000081 -0.000213 -0.000176 -0.000292 0.000013 0.004185 + 22 H 0.062375 -0.735283 0.140124 -0.029933 0.004041 0.115868 + 7 8 9 10 11 12 + 1 C 0.030576 -0.011298 0.000520 0.000735 -0.087905 0.071432 + 2 C -0.361948 0.152559 0.006472 -0.025932 0.305360 0.136178 + 3 C -0.154778 0.030675 0.001679 0.003648 -0.493035 0.068895 + 4 N -0.500398 0.013519 0.004993 0.035727 0.127738 -0.004037 + 5 C -0.095296 0.000438 -0.000161 -0.002494 -0.036032 0.000043 + 6 C -0.153912 -0.328863 0.003085 -0.121046 -0.367408 -0.003931 + 7 C 10.099331 -1.398844 0.140544 -0.026684 -0.014223 -0.004173 + 8 C -1.398844 6.749290 -0.049115 0.179747 -0.285338 0.000598 + 9 N 0.140544 -0.049115 6.098051 0.048292 0.022010 -0.000113 + 10 O -0.026684 0.179747 0.048292 8.641343 0.003543 -0.000013 + 11 C -0.014223 -0.285338 0.022010 0.003543 7.733278 0.016093 + 12 H -0.004173 0.000598 -0.000113 -0.000013 0.016093 0.561005 + 13 H -0.004180 0.000597 -0.000113 -0.000013 0.016019 0.069770 + 14 H 0.000198 -0.000544 0.000040 0.000024 0.022156 -0.046756 + 15 H 0.114689 0.000525 -0.000120 -0.000876 -0.030541 0.010298 + 16 H 0.028724 -0.001227 0.000035 0.001295 0.005545 0.000000 + 17 H -0.001400 0.000644 -0.000012 -0.000107 -0.003008 -0.000024 + 18 H -0.001405 0.000644 -0.000012 -0.000107 -0.003009 0.000011 + 19 H -0.320884 0.062686 -0.002806 0.053985 0.062335 0.000194 + 20 H -0.086046 0.228659 0.249778 -0.030875 -0.061809 -0.000139 + 21 H 0.044308 -0.180533 0.509400 0.004844 0.042176 -0.000009 + 22 H -0.260306 -0.046555 -0.038922 -0.014554 -0.927586 0.005175 + 13 14 15 16 17 18 + 1 C 0.071870 0.480080 -0.113959 0.000227 -0.000772 -0.000771 + 2 C 0.135669 0.083605 -0.580033 0.010637 0.009300 0.009311 + 3 C 0.068912 -0.160073 0.754882 0.025532 0.035433 0.035367 + 4 N -0.004032 0.013899 -0.504086 -0.009572 0.061976 0.062098 + 5 C 0.000043 0.000587 -0.071698 0.262849 0.249665 0.249732 + 6 C -0.003930 0.004453 0.059145 0.050021 -0.003152 -0.003174 + 7 C -0.004180 0.000198 0.114689 0.028724 -0.001400 -0.001405 + 8 C 0.000597 -0.000544 0.000525 -0.001227 0.000644 0.000644 + 9 N -0.000113 0.000040 -0.000120 0.000035 -0.000012 -0.000012 + 10 O -0.000013 0.000024 -0.000876 0.001295 -0.000107 -0.000107 + 11 C 0.016019 0.022156 -0.030541 0.005545 -0.003008 -0.003009 + 12 H 0.069770 -0.046756 0.010298 0.000000 -0.000024 0.000011 + 13 H 0.560701 -0.046707 0.010279 0.000000 0.000011 -0.000024 + 14 H -0.046707 0.600845 -0.069662 -0.000030 0.000025 0.000025 + 15 H 0.010279 -0.069662 1.372917 0.015817 -0.016976 -0.017026 + 16 H 0.000000 -0.000030 0.015817 0.773370 -0.037207 -0.037221 + 17 H 0.000011 0.000025 -0.016976 -0.037207 0.624527 -0.025363 + 18 H -0.000024 0.000025 -0.017026 -0.037221 -0.025363 0.624550 + 19 H 0.000194 -0.000278 0.026813 0.021658 0.003935 0.003919 + 20 H -0.000139 0.000041 -0.000043 -0.000004 0.000000 0.000000 + 21 H -0.000009 0.000001 -0.000001 0.000002 0.000001 0.000001 + 22 H 0.005263 0.002106 -0.004261 -0.000286 0.000075 0.000075 + 19 20 21 22 + 1 C -0.003289 0.001374 -0.000081 0.062375 + 2 C 0.170477 0.007639 -0.000213 -0.735283 + 3 C 0.132016 0.000237 -0.000176 0.140124 + 4 N -0.541569 0.000871 -0.000292 -0.029933 + 5 C 0.023924 -0.000034 0.000013 0.004041 + 6 C -0.308825 -0.017765 0.004185 0.115868 + 7 C -0.320884 -0.086046 0.044308 -0.260306 + 8 C 0.062686 0.228659 -0.180533 -0.046555 + 9 N -0.002806 0.249778 0.509400 -0.038922 + 10 O 0.053985 -0.030875 0.004844 -0.014554 + 11 C 0.062335 -0.061809 0.042176 -0.927586 + 12 H 0.000194 -0.000139 -0.000009 0.005175 + 13 H 0.000194 -0.000139 -0.000009 0.005263 + 14 H -0.000278 0.000041 0.000001 0.002106 + 15 H 0.026813 -0.000043 -0.000001 -0.004261 + 16 H 0.021658 -0.000004 0.000002 -0.000286 + 17 H 0.003935 0.000000 0.000001 0.000075 + 18 H 0.003919 0.000000 0.000001 0.000075 + 19 H 1.658572 0.002159 0.000296 0.014495 + 20 H 0.002159 1.296299 -0.495658 -0.000319 + 21 H 0.000296 -0.495658 1.056924 0.004743 + 22 H 0.014495 -0.000319 0.004743 2.179945 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.041200 0.021881 -0.008271 -0.004692 -0.000442 -0.003390 + 2 C 0.021881 -0.414725 -0.025990 0.055103 -0.001848 0.083129 + 3 C -0.008271 -0.025990 0.698245 -0.061783 0.011781 -0.028278 + 4 N -0.004692 0.055103 -0.061783 0.083053 -0.029796 -0.051392 + 5 C -0.000442 -0.001848 0.011781 -0.029796 -0.031182 0.012289 + 6 C -0.003390 0.083129 -0.028278 -0.051392 0.012289 -0.065096 + 7 C -0.006390 -0.052361 0.044072 0.029398 0.002743 0.021996 + 8 C -0.000008 -0.006666 -0.001730 0.003617 -0.000257 0.007939 + 9 N 0.000012 -0.000765 -0.000129 -0.000262 -0.000001 -0.001376 + 10 O 0.000014 -0.000288 -0.000003 -0.001551 -0.000008 -0.005806 + 11 C -0.003196 -0.016339 -0.085494 0.030065 -0.001669 0.030519 + 12 H -0.005074 -0.002644 0.004685 0.000080 0.000003 -0.000032 + 13 H -0.005039 -0.002671 0.004695 0.000082 0.000003 -0.000032 + 14 H 0.012397 -0.006161 -0.006934 0.000200 -0.000018 0.000195 + 15 H 0.007894 0.044936 0.000473 0.031362 0.001387 -0.002233 + 16 H 0.000008 -0.000615 -0.001986 0.007366 0.001448 -0.002445 + 17 H 0.000023 -0.001282 0.002688 0.000590 0.003265 -0.000849 + 18 H 0.000023 -0.001281 0.002689 0.000579 0.003265 -0.000849 + 19 H 0.000185 -0.016211 -0.000683 0.058345 0.006104 0.045654 + 20 H 0.000048 0.000105 0.000084 0.000160 -0.000000 0.000066 + 21 H -0.000001 0.000078 0.000004 0.000030 -0.000000 -0.000110 + 22 H -0.022071 0.003082 0.002013 -0.009709 0.000149 -0.017507 + 7 8 9 10 11 12 + 1 C -0.006390 -0.000008 0.000012 0.000014 -0.003196 -0.005074 + 2 C -0.052361 -0.006666 -0.000765 -0.000288 -0.016339 -0.002644 + 3 C 0.044072 -0.001730 -0.000129 -0.000003 -0.085494 0.004685 + 4 N 0.029398 0.003617 -0.000262 -0.001551 0.030065 0.000080 + 5 C 0.002743 -0.000257 -0.000001 -0.000008 -0.001669 0.000003 + 6 C 0.021996 0.007939 -0.001376 -0.005806 0.030519 -0.000032 + 7 C 0.110576 0.027821 0.000462 -0.005775 -0.057168 0.000100 + 8 C 0.027821 0.044793 -0.003672 -0.015156 -0.034738 -0.000015 + 9 N 0.000462 -0.003672 -0.000549 0.002146 0.004203 0.000007 + 10 O -0.005775 -0.015156 0.002146 0.055030 0.002717 0.000001 + 11 C -0.057168 -0.034738 0.004203 0.002717 0.884684 -0.005518 + 12 H 0.000100 -0.000015 0.000007 0.000001 -0.005518 0.007447 + 13 H 0.000095 -0.000014 0.000007 0.000001 -0.005528 -0.006929 + 14 H -0.000441 -0.000010 0.000001 0.000001 0.001737 -0.002172 + 15 H -0.011205 -0.000261 0.000011 0.000005 -0.002912 -0.001253 + 16 H -0.000331 0.000011 0.000001 0.000017 -0.000033 -0.000000 + 17 H -0.000474 -0.000009 0.000000 0.000008 -0.000179 0.000000 + 18 H -0.000474 -0.000009 0.000000 0.000007 -0.000179 0.000005 + 19 H -0.015024 -0.010208 0.000333 0.004661 -0.005900 -0.000004 + 20 H -0.000804 0.000610 0.000294 0.000281 0.004350 -0.000008 + 21 H 0.000089 0.000024 0.000618 0.000973 -0.000178 0.000000 + 22 H -0.055956 0.003953 -0.005386 -0.002282 -0.039046 0.003912 + 13 14 15 16 17 18 + 1 C -0.005039 0.012397 0.007894 0.000008 0.000023 0.000023 + 2 C -0.002671 -0.006161 0.044936 -0.000615 -0.001282 -0.001281 + 3 C 0.004695 -0.006934 0.000473 -0.001986 0.002688 0.002689 + 4 N 0.000082 0.000200 0.031362 0.007366 0.000590 0.000579 + 5 C 0.000003 -0.000018 0.001387 0.001448 0.003265 0.003265 + 6 C -0.000032 0.000195 -0.002233 -0.002445 -0.000849 -0.000849 + 7 C 0.000095 -0.000441 -0.011205 -0.000331 -0.000474 -0.000474 + 8 C -0.000014 -0.000010 -0.000261 0.000011 -0.000009 -0.000009 + 9 N 0.000007 0.000001 0.000011 0.000001 0.000000 0.000000 + 10 O 0.000001 0.000001 0.000005 0.000017 0.000008 0.000007 + 11 C -0.005528 0.001737 -0.002912 -0.000033 -0.000179 -0.000179 + 12 H -0.006929 -0.002172 -0.001253 -0.000000 0.000000 0.000005 + 13 H 0.007483 -0.002192 -0.001260 -0.000000 0.000005 0.000000 + 14 H -0.002192 0.004115 0.003398 0.000001 -0.000004 -0.000004 + 15 H -0.001260 0.003398 -0.125553 -0.000733 0.002017 0.002021 + 16 H -0.000000 0.000001 -0.000733 -0.001432 -0.000654 -0.000652 + 17 H 0.000005 -0.000004 0.002017 -0.000654 0.009522 0.000292 + 18 H 0.000000 -0.000004 0.002021 -0.000652 0.000292 0.009521 + 19 H -0.000004 -0.000001 -0.003824 -0.001479 -0.000302 -0.000302 + 20 H -0.000008 0.000005 -0.000004 -0.000000 -0.000000 -0.000000 + 21 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + 22 H 0.003908 -0.001834 0.000008 0.000011 0.000027 0.000027 + 19 20 21 22 + 1 C 0.000185 0.000048 -0.000001 -0.022071 + 2 C -0.016211 0.000105 0.000078 0.003082 + 3 C -0.000683 0.000084 0.000004 0.002013 + 4 N 0.058345 0.000160 0.000030 -0.009709 + 5 C 0.006104 -0.000000 -0.000000 0.000149 + 6 C 0.045654 0.000066 -0.000110 -0.017507 + 7 C -0.015024 -0.000804 0.000089 -0.055956 + 8 C -0.010208 0.000610 0.000024 0.003953 + 9 N 0.000333 0.000294 0.000618 -0.005386 + 10 O 0.004661 0.000281 0.000973 -0.002282 + 11 C -0.005900 0.004350 -0.000178 -0.039046 + 12 H -0.000004 -0.000008 0.000000 0.003912 + 13 H -0.000004 -0.000008 0.000000 0.003908 + 14 H -0.000001 0.000005 -0.000000 -0.001834 + 15 H -0.003824 -0.000004 -0.000000 0.000008 + 16 H -0.001479 -0.000000 -0.000000 0.000011 + 17 H -0.000302 -0.000000 -0.000000 0.000027 + 18 H -0.000302 -0.000000 -0.000000 0.000027 + 19 H -0.072502 -0.000214 -0.000080 0.002913 + 20 H -0.000214 0.000298 0.000631 -0.000723 + 21 H -0.000080 0.000631 -0.001810 0.000618 + 22 H 0.002913 -0.000723 0.000618 0.024479 + Mulliken charges and spin densities: + 1 2 + 1 C 0.704284 0.025109 + 2 C -1.483489 -0.341530 + 3 C 0.249572 0.550147 + 4 N -0.928873 0.140844 + 5 C 0.776221 -0.022784 + 6 C 0.791397 0.022392 + 7 C -1.073894 0.030950 + 8 C 0.881738 0.016015 + 9 N 0.006473 -0.004043 + 10 O -0.750483 0.034993 + 11 C -0.046358 0.700197 + 12 H 0.119500 -0.007407 + 13 H 0.119818 -0.007398 + 14 H 0.115965 0.002276 + 15 H 0.043919 -0.055724 + 16 H -0.110163 -0.001499 + 17 H 0.102432 0.014682 + 18 H 0.102379 0.014679 + 19 H -0.060009 -0.008543 + 20 H -0.094228 0.005173 + 21 H 0.010080 0.000887 + 22 H 0.523720 -0.109414 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 1.059566 0.012580 + 2 C -1.483489 -0.341530 + 3 C 0.293491 0.494423 + 4 N -0.928873 0.140844 + 5 C 0.870868 0.005078 + 6 C 0.731389 0.013849 + 7 C -1.073894 0.030950 + 8 C 0.881738 0.016015 + 9 N -0.077676 0.002016 + 10 O -0.750483 0.034993 + 11 C 0.477362 0.590782 + APT charges: + 1 + 1 C 0.016646 + 2 C 0.194341 + 3 C -0.059207 + 4 N -0.971119 + 5 C 0.497550 + 6 C 0.786106 + 7 C -0.848575 + 8 C 2.077236 + 9 N -1.138358 + 10 O -1.265827 + 11 C -0.161837 + 12 H -0.000513 + 13 H -0.000512 + 14 H 0.002087 + 15 H 0.097488 + 16 H 0.030158 + 17 H -0.047867 + 18 H -0.047925 + 19 H 0.141010 + 20 H 0.323093 + 21 H 0.310048 + 22 H 0.065977 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.017708 + 2 C 0.194341 + 3 C 0.038281 + 4 N -0.971119 + 5 C 0.431916 + 6 C 0.927116 + 7 C -0.848575 + 8 C 2.077236 + 9 N -0.505218 + 10 O -1.265827 + 11 C -0.095860 + Electronic spatial extent (au): = 1986.8401 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= -4.6152 Y= 1.9364 Z= 0.0010 Tot= 5.0050 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -62.7250 YY= -54.2502 ZZ= -69.7215 + XY= 17.7994 XZ= 0.0020 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.4928 YY= 7.9820 ZZ= -7.4893 + XY= 17.7994 XZ= 0.0020 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -14.0903 YYY= -5.0568 ZZZ= -0.0022 XYY= -11.3525 + XXY= 38.2403 XXZ= 0.0101 XZZ= 0.8033 YZZ= -3.5707 + YYZ= 0.0049 XYZ= 0.0017 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1444.0074 YYYY= -875.5383 ZZZZ= -87.9150 XXXY= 187.4960 + XXXZ= -0.0003 YYYX= 71.4000 YYYZ= 0.0080 ZZZX= 0.0044 + ZZZY= -0.0038 XXYY= -399.4895 XXZZ= -291.0252 YYZZ= -177.5454 + XXYZ= -0.0016 YYXZ= 0.0134 ZZXY= 3.7488 + N-N= 5.949577789238D+02 E-N=-2.341240131827D+03 KE= 4.899624130328D+02 + Exact polarizability: 235.670 21.526 199.789 0.001 0.001 109.911 + Approx polarizability: 219.666 20.229 199.240 -0.002 0.001 110.155 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) 0.00481 5.41012 1.93046 1.80462 + 2 C(13) -0.05498 -61.80856 -22.05483 -20.61712 + 3 C(13) 0.06354 71.42986 25.48795 23.82644 + 4 N(14) 0.06449 20.83706 7.43518 6.95050 + 5 C(13) -0.01156 -12.99984 -4.63867 -4.33628 + 6 C(13) -0.00999 -11.23587 -4.00924 -3.74788 + 7 C(13) -0.00832 -9.35758 -3.33902 -3.12135 + 8 C(13) -0.00178 -1.99646 -0.71239 -0.66595 + 9 N(14) -0.00285 -0.92245 -0.32915 -0.30770 + 10 O(17) 0.01698 -10.29416 -3.67321 -3.43376 + 11 C(13) 0.08711 97.92935 34.94363 32.66572 + 12 H(1) -0.00231 -10.31981 -3.68236 -3.44232 + 13 H(1) -0.00231 -10.30375 -3.67663 -3.43696 + 14 H(1) -0.00042 -1.87001 -0.66727 -0.62377 + 15 H(1) -0.00695 -31.07041 -11.08670 -10.36397 + 16 H(1) 0.00004 0.17567 0.06268 0.05860 + 17 H(1) 0.00398 17.76972 6.34068 5.92734 + 18 H(1) 0.00398 17.77700 6.34328 5.92977 + 19 H(1) -0.00060 -2.66950 -0.95254 -0.89045 + 20 H(1) -0.00002 -0.06895 -0.02460 -0.02300 + 21 H(1) -0.00008 -0.36627 -0.13069 -0.12218 + 22 H(1) -0.00845 -37.76297 -13.47477 -12.59637 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.001494 0.003505 -0.004999 + 2 Atom 0.077462 0.065988 -0.143450 + 3 Atom -0.209673 -0.217665 0.427338 + 4 Atom -0.262389 -0.258240 0.520630 + 5 Atom -0.001901 0.009320 -0.007419 + 6 Atom -0.001952 -0.012694 0.014646 + 7 Atom -0.041778 -0.038519 0.080297 + 8 Atom -0.009271 -0.016058 0.025329 + 9 Atom 0.006044 -0.001227 -0.004817 + 10 Atom -0.086374 -0.089345 0.175719 + 11 Atom -0.275052 -0.268508 0.543560 + 12 Atom 0.000847 0.002138 -0.002985 + 13 Atom 0.000846 0.002139 -0.002985 + 14 Atom -0.000066 0.002989 -0.002923 + 15 Atom 0.027573 -0.029005 0.001432 + 16 Atom -0.004006 0.007591 -0.003585 + 17 Atom -0.000836 0.004422 -0.003585 + 18 Atom -0.000838 0.004423 -0.003584 + 19 Atom 0.000093 0.004684 -0.004778 + 20 Atom 0.005291 -0.002128 -0.003163 + 21 Atom 0.002518 -0.000837 -0.001682 + 22 Atom -0.022364 0.019274 0.003091 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.003183 0.000001 0.000002 + 2 Atom 0.010450 -0.000012 -0.000016 + 3 Atom -0.001021 0.000088 0.000036 + 4 Atom 0.000747 0.000018 -0.000042 + 5 Atom 0.005320 -0.000001 -0.000001 + 6 Atom 0.002291 -0.000003 -0.000001 + 7 Atom -0.005115 -0.000002 0.000012 + 8 Atom -0.003720 -0.000004 -0.000008 + 9 Atom 0.001509 0.000002 -0.000007 + 10 Atom -0.000440 0.000011 -0.000052 + 11 Atom 0.004166 0.000007 0.000031 + 12 Atom -0.002988 0.001159 -0.001411 + 13 Atom -0.002992 -0.001158 0.001410 + 14 Atom -0.003922 -0.000001 0.000001 + 15 Atom 0.005857 -0.000004 0.000001 + 16 Atom 0.000785 0.000000 0.000000 + 17 Atom 0.004659 -0.001613 -0.003014 + 18 Atom 0.004657 0.001613 0.003015 + 19 Atom -0.003297 -0.000001 0.000000 + 20 Atom 0.003958 0.000001 0.000001 + 21 Atom 0.000975 0.000000 -0.000000 + 22 Atom 0.030002 0.000000 -0.000000 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0050 -0.671 -0.239 -0.224 -0.0004 -0.0003 1.0000 + 1 C(13) Bbb -0.0008 -0.113 -0.040 -0.038 0.8066 0.5911 0.0005 + Bcc 0.0058 0.783 0.280 0.261 -0.5911 0.8066 0.0000 + + Baa -0.1435 -19.250 -6.869 -6.421 0.0001 0.0001 1.0000 + 2 C(13) Bbb 0.0598 8.025 2.864 2.677 -0.5093 0.8606 -0.0000 + Bcc 0.0836 11.225 4.005 3.744 0.8606 0.5093 -0.0001 + + Baa -0.2178 -29.226 -10.428 -9.749 0.1247 0.9922 -0.0001 + 3 C(13) Bbb -0.2095 -28.119 -10.034 -9.379 0.9922 -0.1247 -0.0001 + Bcc 0.4273 57.345 20.462 19.128 0.0001 0.0001 1.0000 + + Baa -0.2625 -10.125 -3.613 -3.377 0.9851 -0.1719 -0.0000 + 4 N(14) Bbb -0.2581 -9.955 -3.552 -3.321 0.1719 0.9851 0.0000 + Bcc 0.5206 20.080 7.165 6.698 0.0000 -0.0001 1.0000 + + Baa -0.0074 -0.996 -0.355 -0.332 0.0002 -0.0000 1.0000 + 5 C(13) Bbb -0.0040 -0.540 -0.193 -0.180 0.9289 -0.3703 -0.0002 + Bcc 0.0114 1.535 0.548 0.512 0.3703 0.9289 -0.0001 + + Baa -0.0132 -1.766 -0.630 -0.589 -0.2002 0.9798 0.0000 + 6 C(13) Bbb -0.0015 -0.199 -0.071 -0.066 0.9798 0.2002 0.0002 + Bcc 0.0146 1.965 0.701 0.656 -0.0002 -0.0001 1.0000 + + Baa -0.0455 -6.108 -2.179 -2.037 0.8073 0.5901 -0.0000 + 7 C(13) Bbb -0.0348 -4.667 -1.665 -1.557 -0.5901 0.8073 -0.0001 + Bcc 0.0803 10.775 3.845 3.594 -0.0000 0.0001 1.0000 + + Baa -0.0177 -2.375 -0.847 -0.792 0.4037 0.9149 0.0002 + 8 C(13) Bbb -0.0076 -1.024 -0.365 -0.341 0.9149 -0.4037 0.0000 + Bcc 0.0253 3.399 1.213 1.134 -0.0001 -0.0002 1.0000 + + Baa -0.0048 -0.186 -0.066 -0.062 -0.0005 0.0021 1.0000 + 9 N(14) Bbb -0.0015 -0.059 -0.021 -0.020 -0.1955 0.9807 -0.0021 + Bcc 0.0063 0.245 0.087 0.082 0.9807 0.1955 0.0001 + + Baa -0.0894 6.470 2.309 2.158 0.1434 0.9897 0.0002 + 10 O(17) Bbb -0.0863 6.245 2.228 2.083 0.9897 -0.1434 -0.0001 + Bcc 0.1757 -12.715 -4.537 -4.241 0.0000 -0.0002 1.0000 + + Baa -0.2771 -37.181 -13.267 -12.402 0.8993 -0.4372 0.0000 + 11 C(13) Bbb -0.2665 -35.759 -12.760 -11.928 0.4372 0.8993 -0.0000 + Bcc 0.5436 72.941 26.027 24.330 0.0000 0.0000 1.0000 + + Baa -0.0034 -1.817 -0.648 -0.606 -0.1472 0.1687 0.9746 + 12 H(1) Bbb -0.0016 -0.835 -0.298 -0.278 0.7766 0.6299 0.0082 + Bcc 0.0050 2.651 0.946 0.884 -0.6125 0.7581 -0.2237 + + Baa -0.0034 -1.816 -0.648 -0.606 0.1469 -0.1686 0.9747 + 13 H(1) Bbb -0.0016 -0.837 -0.299 -0.279 0.7767 0.6298 -0.0082 + Bcc 0.0050 2.652 0.946 0.885 -0.6125 0.7582 0.2235 + + Baa -0.0029 -1.560 -0.557 -0.520 0.0022 0.0013 1.0000 + 14 H(1) Bbb -0.0027 -1.466 -0.523 -0.489 0.8255 0.5644 -0.0025 + Bcc 0.0057 3.025 1.080 1.009 -0.5644 0.8255 0.0002 + + Baa -0.0296 -15.796 -5.636 -5.269 -0.1019 0.9948 -0.0001 + 15 H(1) Bbb 0.0014 0.764 0.273 0.255 0.0001 0.0001 1.0000 + Bcc 0.0282 15.032 5.364 5.014 0.9948 0.1019 -0.0001 + + Baa -0.0041 -2.166 -0.773 -0.722 0.9977 -0.0672 -0.0001 + 16 H(1) Bbb -0.0036 -1.913 -0.683 -0.638 0.0001 -0.0000 1.0000 + Bcc 0.0076 4.078 1.455 1.360 0.0672 0.9977 0.0000 + + Baa -0.0046 -2.452 -0.875 -0.818 0.0390 0.2986 0.9536 + 17 H(1) Bbb -0.0035 -1.890 -0.674 -0.630 0.8756 -0.4700 0.1114 + Bcc 0.0081 4.342 1.549 1.448 0.4815 0.8306 -0.2798 + + Baa -0.0046 -2.452 -0.875 -0.818 -0.0396 -0.2984 0.9536 + 18 H(1) Bbb -0.0035 -1.890 -0.674 -0.630 0.8757 -0.4701 -0.1107 + Bcc 0.0081 4.341 1.549 1.448 0.4813 0.8307 0.2799 + + Baa -0.0048 -2.549 -0.910 -0.850 0.0001 0.0000 1.0000 + 19 H(1) Bbb -0.0016 -0.869 -0.310 -0.290 0.8864 0.4629 -0.0001 + Bcc 0.0064 3.418 1.220 1.140 -0.4629 0.8864 0.0000 + + Baa -0.0038 -2.050 -0.732 -0.684 -0.3976 0.9176 -0.0010 + 20 H(1) Bbb -0.0032 -1.687 -0.602 -0.563 -0.0005 0.0009 1.0000 + Bcc 0.0070 3.738 1.334 1.247 0.9176 0.3976 0.0001 + + Baa -0.0017 -0.897 -0.320 -0.299 -0.0002 0.0005 1.0000 + 21 H(1) Bbb -0.0011 -0.587 -0.209 -0.196 -0.2602 0.9656 -0.0005 + Bcc 0.0028 1.484 0.529 0.495 0.9656 0.2602 0.0001 + + Baa -0.0381 -20.309 -7.247 -6.774 0.8860 -0.4636 -0.0000 + 22 H(1) Bbb 0.0031 1.649 0.588 0.550 0.0000 0.0000 1.0000 + Bcc 0.0350 18.660 6.658 6.224 0.4636 0.8860 -0.0000 + + + --------------------------------------------------------------------------------- + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 8911 NPrTT= 24707 LenC2= 8777 LenP2D= 20106. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -14.2653 -9.9927 -8.5109 -0.0007 0.0004 0.0007 + Low frequencies --- 35.9363 98.0307 118.8730 + Diagonal vibrational polarizability: + 56.9484746 16.0081577 1018.6169545 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 35.3480 98.0248 118.8433 + Red. masses -- 3.7115 1.5710 1.1069 + Frc consts -- 0.0027 0.0089 0.0092 + IR Inten -- 40.2166 0.1299 1.6087 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.09 -0.00 -0.00 -0.06 -0.00 -0.00 -0.02 + 2 6 0.00 -0.00 0.04 -0.00 0.00 0.02 0.00 0.00 0.03 + 3 6 0.00 0.00 -0.01 -0.00 0.00 0.06 0.00 0.00 0.06 + 4 7 -0.00 -0.00 -0.03 -0.00 0.00 0.11 0.00 0.00 -0.01 + 5 6 -0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.03 + 6 6 -0.00 -0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.03 + 7 6 0.00 -0.00 0.04 -0.00 0.00 0.05 0.00 0.00 -0.02 + 8 6 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.01 + 9 7 -0.00 0.00 -0.30 0.00 -0.00 -0.02 0.00 -0.00 0.01 + 10 8 0.00 -0.00 0.28 -0.00 -0.00 -0.07 -0.00 -0.00 0.03 + 11 6 0.00 -0.00 0.07 -0.00 0.00 0.03 -0.00 0.00 -0.02 + 12 1 0.02 0.04 0.12 -0.06 -0.10 -0.15 -0.38 -0.28 -0.31 + 13 1 -0.02 -0.04 0.12 0.06 0.10 -0.15 0.38 0.28 -0.31 + 14 1 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.50 + 15 1 0.00 0.00 -0.03 -0.00 0.00 0.06 0.00 0.00 0.11 + 16 1 -0.00 -0.00 -0.14 -0.00 0.00 0.33 0.00 0.00 -0.21 + 17 1 -0.05 -0.04 -0.18 -0.43 0.11 -0.42 0.12 -0.09 0.04 + 18 1 0.05 0.04 -0.18 0.43 -0.11 -0.42 -0.12 0.09 0.04 + 19 1 -0.00 -0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.04 + 20 1 -0.00 0.00 -0.70 0.00 -0.00 0.05 0.00 -0.00 -0.00 + 21 1 -0.00 0.00 -0.40 0.00 -0.00 -0.06 0.00 -0.00 0.04 + 22 1 0.00 -0.00 0.15 -0.00 0.00 -0.01 0.00 0.00 -0.05 + 4 5 6 + A A A + Frequencies -- 122.6362 162.1096 178.9349 + Red. masses -- 3.0109 1.6164 4.3340 + Frc consts -- 0.0267 0.0250 0.0818 + IR Inten -- 4.4732 0.1188 10.2287 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.14 0.00 0.00 0.06 0.20 0.05 -0.00 + 2 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.05 -0.04 0.00 + 3 6 -0.00 -0.00 -0.11 -0.00 0.00 -0.13 -0.01 -0.00 0.00 + 4 7 -0.00 -0.00 -0.03 -0.00 0.00 -0.08 -0.06 -0.04 0.00 + 5 6 -0.00 0.00 0.02 -0.00 -0.00 0.12 -0.19 0.03 -0.00 + 6 6 -0.00 -0.00 0.06 -0.00 -0.00 -0.08 -0.04 -0.13 -0.00 + 7 6 0.00 -0.00 0.18 0.00 -0.00 -0.03 -0.00 -0.15 -0.00 + 8 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 + 9 7 -0.00 0.00 -0.06 -0.00 0.00 0.01 -0.19 0.15 0.00 + 10 8 0.00 0.00 -0.12 0.00 0.00 0.02 0.20 0.14 -0.00 + 11 6 0.00 -0.00 0.29 0.00 -0.00 0.07 0.04 -0.13 -0.00 + 12 1 -0.01 -0.15 -0.25 -0.20 -0.07 -0.04 0.28 0.02 0.00 + 13 1 0.01 0.15 -0.25 0.20 0.07 -0.04 0.28 0.02 -0.00 + 14 1 0.00 0.00 -0.11 0.00 0.00 0.32 0.17 0.19 -0.00 + 15 1 -0.00 -0.00 -0.31 -0.00 0.00 -0.17 -0.01 0.04 0.00 + 16 1 -0.00 -0.00 -0.27 -0.00 0.00 0.60 -0.29 -0.05 -0.00 + 17 1 0.23 -0.11 0.18 -0.23 0.31 -0.02 -0.20 0.10 -0.00 + 18 1 -0.23 0.11 0.18 0.23 -0.31 -0.02 -0.20 0.10 0.00 + 19 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.09 -0.11 -0.17 -0.00 + 20 1 -0.00 0.00 -0.06 -0.00 0.00 -0.09 -0.33 0.08 -0.00 + 21 1 -0.00 0.00 -0.26 -0.00 0.00 0.00 -0.18 0.32 0.00 + 22 1 0.00 -0.00 0.45 0.00 -0.00 0.21 0.06 -0.15 -0.00 + 7 8 9 + A A A + Frequencies -- 237.1866 263.6164 272.2321 + Red. masses -- 2.6020 1.4876 2.6976 + Frc consts -- 0.0862 0.0609 0.1178 + IR Inten -- 99.1512 204.8155 4.7673 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.13 -0.00 -0.00 -0.04 0.20 0.14 -0.00 + 2 6 0.00 -0.00 -0.11 -0.00 -0.00 0.05 -0.03 -0.01 0.00 + 3 6 -0.00 -0.00 -0.17 -0.00 -0.00 0.05 -0.06 -0.01 0.00 + 4 7 -0.00 -0.00 -0.02 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 + 5 6 -0.00 -0.00 -0.02 -0.00 0.00 0.01 0.19 -0.14 -0.00 + 6 6 -0.00 -0.00 0.22 -0.00 -0.00 -0.08 -0.02 0.02 -0.00 + 7 6 0.00 -0.00 0.10 0.00 -0.00 -0.02 -0.05 0.02 -0.00 + 8 6 0.00 0.00 0.04 0.00 0.00 0.01 -0.07 0.01 -0.00 + 9 7 0.00 0.00 -0.11 0.00 0.00 -0.14 -0.07 0.01 -0.00 + 10 8 0.00 0.00 -0.04 0.00 0.00 0.04 -0.10 -0.01 0.00 + 11 6 -0.00 -0.00 -0.11 -0.00 -0.00 0.05 -0.04 -0.01 0.00 + 12 1 -0.23 0.07 0.11 0.08 -0.04 -0.05 0.36 0.09 0.00 + 13 1 0.23 -0.07 0.11 -0.08 0.04 -0.05 0.36 0.09 -0.00 + 14 1 0.00 0.00 0.40 -0.00 -0.00 -0.13 0.15 0.41 0.00 + 15 1 -0.00 0.00 -0.17 -0.00 -0.00 0.03 -0.06 -0.03 0.00 + 16 1 -0.00 -0.00 -0.09 -0.00 -0.00 0.07 0.36 -0.00 -0.00 + 17 1 0.04 -0.04 0.00 -0.02 0.04 0.00 0.21 -0.28 0.00 + 18 1 -0.04 0.04 0.00 0.02 -0.04 0.00 0.21 -0.28 -0.00 + 19 1 -0.00 -0.00 0.41 -0.00 -0.00 -0.16 0.01 0.04 -0.00 + 20 1 0.00 -0.00 0.57 0.00 -0.00 0.79 -0.09 0.00 0.00 + 21 1 0.00 -0.00 0.14 0.00 -0.00 0.52 -0.07 0.02 0.00 + 22 1 -0.00 -0.00 -0.08 -0.00 0.00 0.06 -0.06 -0.00 0.00 + 10 11 12 + A A A + Frequencies -- 374.6490 380.7928 399.8167 + Red. masses -- 3.5123 4.0544 4.5187 + Frc consts -- 0.2905 0.3464 0.4256 + IR Inten -- 5.5587 4.2955 16.3931 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.03 0.04 0.07 0.00 -0.15 0.07 -0.00 + 2 6 0.00 0.00 -0.08 -0.16 -0.07 -0.00 -0.04 0.10 0.00 + 3 6 0.00 0.00 -0.17 -0.18 -0.06 -0.00 -0.12 0.12 0.00 + 4 7 0.00 0.00 0.31 -0.09 -0.02 0.00 -0.11 0.12 -0.00 + 5 6 0.00 0.00 -0.01 -0.08 -0.05 -0.00 0.17 -0.04 -0.00 + 6 6 0.00 -0.00 -0.02 -0.05 0.02 -0.00 -0.11 0.04 0.00 + 7 6 -0.00 -0.00 -0.22 0.01 0.01 -0.00 0.03 -0.07 0.00 + 8 6 -0.00 -0.00 -0.11 0.10 0.08 -0.00 0.09 -0.16 0.00 + 9 7 -0.00 0.00 0.02 0.31 -0.02 0.00 -0.08 -0.07 -0.00 + 10 8 -0.00 -0.00 0.05 0.12 0.09 0.00 0.30 -0.06 -0.00 + 11 6 0.00 0.00 0.10 -0.14 -0.07 0.00 -0.01 -0.02 -0.00 + 12 1 -0.09 0.07 0.05 0.18 0.02 0.00 -0.24 0.10 -0.00 + 13 1 0.09 -0.07 0.05 0.18 0.02 -0.00 -0.24 0.10 0.00 + 14 1 0.00 -0.00 0.14 -0.01 0.30 0.00 -0.12 -0.06 -0.00 + 15 1 0.00 0.00 -0.34 -0.18 -0.11 -0.00 -0.12 0.14 0.00 + 16 1 0.00 0.00 -0.28 -0.07 -0.04 -0.00 0.41 0.16 0.00 + 17 1 -0.01 -0.28 -0.04 -0.08 -0.05 -0.00 0.20 -0.23 0.00 + 18 1 0.01 0.28 -0.04 -0.08 -0.05 0.00 0.20 -0.23 -0.00 + 19 1 0.00 0.00 -0.04 -0.09 -0.01 -0.00 -0.22 -0.02 0.00 + 20 1 -0.00 -0.00 -0.04 0.54 0.10 -0.00 -0.25 -0.16 0.00 + 21 1 -0.00 0.00 0.43 0.30 -0.30 0.00 -0.08 0.12 -0.00 + 22 1 0.00 0.00 0.44 -0.18 -0.04 0.00 0.01 -0.03 -0.00 + 13 14 15 + A A A + Frequencies -- 490.9694 501.3588 548.9111 + Red. masses -- 3.7407 2.8101 4.3391 + Frc consts -- 0.5313 0.4162 0.7703 + IR Inten -- 8.4314 0.5546 0.8850 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 0.11 -0.00 0.00 -0.00 -0.00 -0.16 0.28 -0.00 + 2 6 -0.19 -0.03 0.00 0.00 -0.00 0.28 -0.03 0.20 0.00 + 3 6 -0.03 -0.09 -0.00 -0.00 0.00 -0.06 0.16 0.04 0.00 + 4 7 0.19 0.05 -0.00 -0.00 0.00 -0.10 0.07 -0.11 -0.00 + 5 6 0.04 0.21 0.00 -0.00 -0.00 -0.01 -0.02 -0.12 -0.00 + 6 6 0.17 -0.03 0.00 -0.00 0.00 0.18 0.07 -0.22 0.00 + 7 6 0.05 -0.00 -0.00 -0.00 0.00 -0.17 -0.07 -0.12 -0.00 + 8 6 0.04 -0.07 -0.00 0.00 0.00 -0.10 -0.07 0.04 -0.00 + 9 7 -0.07 -0.02 0.00 -0.00 -0.00 0.02 0.04 -0.03 -0.00 + 10 8 0.02 -0.09 0.00 0.00 0.00 0.02 -0.01 0.08 -0.00 + 11 6 -0.18 -0.09 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 + 12 1 0.11 0.06 0.00 0.17 -0.23 -0.12 -0.23 0.31 -0.00 + 13 1 0.11 0.06 -0.00 -0.17 0.23 -0.12 -0.23 0.31 0.00 + 14 1 -0.07 0.34 -0.00 -0.00 0.00 -0.18 -0.15 0.19 -0.00 + 15 1 -0.01 -0.35 -0.00 -0.00 0.00 -0.37 0.16 -0.02 -0.00 + 16 1 -0.14 0.05 0.00 -0.00 0.00 0.01 -0.05 -0.14 -0.00 + 17 1 0.02 0.36 -0.01 0.01 0.05 -0.00 -0.02 -0.10 0.00 + 18 1 0.02 0.36 0.01 -0.01 -0.05 -0.00 -0.02 -0.10 -0.00 + 19 1 0.15 -0.04 0.00 -0.00 0.00 0.53 0.10 -0.21 0.00 + 20 1 -0.25 -0.11 0.00 -0.00 0.00 -0.16 0.26 0.08 -0.00 + 21 1 -0.07 0.18 -0.00 0.00 -0.00 0.33 0.03 -0.28 0.00 + 22 1 -0.25 -0.05 -0.00 -0.00 0.00 -0.22 0.22 -0.15 -0.00 + 16 17 18 + A A A + Frequencies -- 562.4635 574.8339 613.1518 + Red. masses -- 1.1865 4.3638 1.2187 + Frc consts -- 0.2212 0.8496 0.2699 + IR Inten -- 41.8756 0.9670 47.2555 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 -0.01 -0.00 0.09 -0.00 -0.00 0.00 -0.01 + 2 6 -0.00 -0.00 -0.06 -0.04 0.01 -0.00 -0.00 0.00 -0.01 + 3 6 -0.00 -0.00 0.05 0.08 -0.09 0.00 -0.00 0.00 0.06 + 4 7 -0.00 -0.00 -0.05 0.01 -0.17 0.00 -0.00 0.00 -0.04 + 5 6 -0.00 -0.00 -0.00 -0.17 -0.18 -0.00 -0.00 -0.00 -0.01 + 6 6 0.00 0.00 0.04 0.03 0.14 0.00 0.00 -0.00 0.05 + 7 6 0.00 0.00 0.06 -0.02 0.19 -0.00 0.00 -0.00 -0.07 + 8 6 0.00 -0.00 -0.03 0.06 -0.10 0.00 0.00 0.00 -0.00 + 9 7 0.00 -0.00 -0.02 -0.06 -0.07 0.00 0.00 0.00 0.01 + 10 8 0.00 -0.00 -0.03 0.14 -0.07 0.00 -0.00 -0.00 0.01 + 11 6 -0.00 0.00 -0.01 -0.02 0.26 -0.00 0.00 -0.00 -0.07 + 12 1 -0.02 0.04 0.02 0.10 0.06 0.01 0.03 -0.01 -0.01 + 13 1 0.02 -0.04 0.02 0.10 0.06 -0.01 -0.03 0.01 -0.01 + 14 1 0.00 0.00 0.01 -0.03 0.25 0.00 -0.00 0.00 -0.04 + 15 1 -0.00 -0.00 0.18 0.08 -0.07 -0.00 -0.00 0.00 0.10 + 16 1 -0.00 -0.00 0.02 -0.28 -0.27 0.00 0.00 0.00 0.01 + 17 1 0.01 0.03 0.00 -0.18 -0.07 -0.00 0.00 0.02 0.00 + 18 1 -0.01 -0.03 0.00 -0.18 -0.07 0.00 -0.00 -0.02 0.00 + 19 1 0.00 0.00 0.02 0.25 0.25 -0.00 -0.00 -0.00 0.19 + 20 1 -0.00 0.00 -0.49 -0.25 -0.16 0.00 -0.00 -0.00 0.19 + 21 1 0.00 -0.00 0.79 -0.06 0.15 -0.00 0.00 0.00 -0.28 + 22 1 -0.00 0.00 0.28 -0.15 0.34 0.00 0.00 -0.00 0.90 + 19 20 21 + A A A + Frequencies -- 650.5263 655.5513 690.5924 + Red. masses -- 3.3964 1.3651 3.1954 + Frc consts -- 0.8468 0.3456 0.8979 + IR Inten -- 57.3967 31.3348 40.6434 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 0.08 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.03 + 2 6 -0.01 0.03 0.00 0.00 0.00 -0.04 0.00 -0.00 -0.20 + 3 6 -0.04 0.03 0.00 -0.00 0.00 -0.08 0.00 0.00 0.23 + 4 7 -0.05 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.11 + 5 6 -0.06 -0.10 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 + 6 6 0.01 -0.01 -0.00 0.00 -0.00 0.05 -0.00 0.00 0.10 + 7 6 0.12 -0.03 0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.10 + 8 6 0.22 0.03 0.00 0.00 0.00 -0.05 -0.00 0.00 -0.15 + 9 7 0.08 0.19 0.00 0.00 0.00 0.01 -0.00 0.00 0.03 + 10 8 -0.14 -0.16 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.05 + 11 6 0.03 -0.07 -0.00 0.00 -0.00 0.12 0.00 -0.00 0.20 + 12 1 -0.11 0.10 -0.00 0.00 0.01 -0.00 -0.17 0.26 0.11 + 13 1 -0.11 0.10 0.00 -0.00 -0.01 -0.00 0.17 -0.26 0.11 + 14 1 -0.05 0.02 0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.17 + 15 1 -0.05 0.06 -0.00 0.00 0.00 0.95 -0.00 -0.00 -0.60 + 16 1 -0.03 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 + 17 1 -0.06 -0.13 0.00 0.01 0.01 0.00 0.02 0.07 0.01 + 18 1 -0.06 -0.13 -0.00 -0.01 -0.01 0.00 -0.02 -0.07 0.01 + 19 1 -0.05 -0.04 -0.00 -0.00 -0.00 0.18 -0.00 -0.00 0.19 + 20 1 -0.37 -0.02 -0.00 -0.00 -0.00 0.10 0.00 -0.00 0.18 + 21 1 0.09 0.75 0.00 0.00 0.00 -0.08 -0.00 0.00 -0.11 + 22 1 0.02 -0.06 -0.00 -0.00 -0.00 -0.15 -0.00 -0.00 -0.32 + 22 23 24 + A A A + Frequencies -- 774.8103 926.4994 947.4525 + Red. masses -- 5.7167 3.0428 1.4679 + Frc consts -- 2.0220 1.5389 0.7764 + IR Inten -- 15.0590 1.9929 11.5217 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 -0.02 0.02 0.10 -0.00 0.00 -0.00 -0.00 + 2 6 -0.00 -0.00 -0.06 0.06 -0.02 0.00 -0.00 0.00 -0.00 + 3 6 -0.00 -0.00 0.06 -0.17 -0.00 0.00 -0.00 0.00 0.01 + 4 7 0.00 -0.00 -0.01 0.05 -0.00 0.00 -0.00 0.00 0.03 + 5 6 -0.00 -0.00 -0.00 -0.04 -0.10 -0.00 -0.00 -0.00 0.01 + 6 6 0.00 0.00 -0.03 0.08 0.17 -0.00 0.00 -0.00 -0.18 + 7 6 0.00 -0.00 -0.28 0.17 0.05 0.00 -0.00 0.00 0.08 + 8 6 0.00 -0.00 0.53 -0.05 0.02 0.00 0.00 0.00 -0.05 + 9 7 -0.00 0.00 -0.11 -0.09 -0.06 -0.00 -0.00 -0.00 0.01 + 10 8 -0.00 -0.00 -0.15 -0.02 0.05 0.00 0.00 0.00 0.01 + 11 6 0.00 0.00 0.13 0.08 -0.17 -0.00 0.00 -0.00 -0.00 + 12 1 -0.05 0.09 0.03 -0.33 0.19 -0.03 -0.01 0.01 0.00 + 13 1 0.05 -0.09 0.03 -0.33 0.19 0.04 0.01 -0.01 0.00 + 14 1 0.00 -0.00 0.04 0.10 -0.33 -0.00 0.00 -0.00 0.00 + 15 1 -0.00 -0.00 -0.04 -0.17 -0.07 -0.00 -0.00 0.00 -0.03 + 16 1 -0.00 -0.00 -0.02 -0.21 -0.24 -0.00 0.00 0.00 -0.04 + 17 1 -0.00 -0.00 -0.00 -0.08 0.06 -0.02 -0.03 -0.04 -0.02 + 18 1 0.00 0.00 -0.00 -0.08 0.06 0.02 0.03 0.04 -0.02 + 19 1 0.00 0.00 0.62 0.19 0.23 -0.00 0.00 0.00 0.97 + 20 1 0.00 0.00 -0.38 0.10 0.03 0.00 -0.00 -0.00 0.02 + 21 1 0.00 -0.00 0.12 -0.10 -0.33 -0.00 -0.00 0.00 0.01 + 22 1 0.00 0.00 -0.14 0.07 -0.17 0.00 0.00 -0.00 -0.01 + 25 26 27 + A A A + Frequencies -- 988.2315 999.3511 1032.8257 + Red. masses -- 2.9425 1.8788 5.7469 + Frc consts -- 1.6931 1.1055 3.6119 + IR Inten -- 46.8150 131.3789 4.5735 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.14 0.09 -0.00 -0.11 -0.08 0.00 -0.03 0.03 -0.00 + 2 6 0.03 -0.12 0.00 -0.07 -0.02 -0.00 -0.01 -0.00 0.00 + 3 6 -0.03 -0.18 0.00 0.01 0.09 -0.00 0.40 -0.06 -0.00 + 4 7 -0.02 -0.04 -0.00 -0.02 0.05 0.00 -0.04 -0.01 0.00 + 5 6 0.07 0.08 0.00 -0.06 -0.03 -0.00 -0.03 0.02 -0.00 + 6 6 -0.14 0.05 -0.00 0.12 0.02 0.00 -0.20 0.31 -0.00 + 7 6 0.07 -0.05 0.00 0.04 0.01 -0.00 -0.01 0.03 0.00 + 8 6 -0.02 -0.01 -0.00 0.02 0.02 0.00 0.00 -0.00 -0.00 + 9 7 -0.03 0.06 0.00 -0.04 -0.06 -0.00 0.01 0.00 0.00 + 10 8 -0.01 -0.02 0.00 -0.02 0.05 0.00 0.01 -0.00 -0.00 + 11 6 0.21 0.07 -0.00 0.09 -0.06 0.00 -0.15 -0.32 -0.00 + 12 1 0.10 0.08 0.05 0.36 -0.16 0.06 0.03 0.02 0.01 + 13 1 0.10 0.08 -0.05 0.36 -0.16 -0.06 0.03 0.01 -0.01 + 14 1 -0.23 0.54 0.00 -0.23 0.54 0.00 -0.04 0.09 0.00 + 15 1 -0.01 -0.32 0.00 -0.01 0.22 0.00 0.42 0.02 0.00 + 16 1 -0.01 0.02 -0.00 0.07 0.07 0.00 0.15 0.17 0.00 + 17 1 0.04 0.19 -0.01 -0.03 -0.20 0.01 0.02 -0.06 0.02 + 18 1 0.04 0.19 0.01 -0.03 -0.20 -0.01 0.02 -0.06 -0.02 + 19 1 -0.28 -0.02 0.00 0.20 0.06 -0.00 -0.10 0.39 0.00 + 20 1 0.21 0.17 0.00 -0.07 -0.08 0.00 -0.02 -0.01 0.00 + 21 1 -0.03 -0.16 -0.00 -0.04 -0.07 -0.00 0.01 0.02 0.00 + 22 1 0.29 0.03 -0.00 0.21 -0.12 -0.00 -0.04 -0.39 0.00 + 28 29 30 + A A A + Frequencies -- 1042.5894 1063.3893 1103.0683 + Red. masses -- 1.5261 1.9943 1.4953 + Frc consts -- 0.9774 1.3287 1.0720 + IR Inten -- 9.3610 172.4047 133.2624 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.16 -0.01 -0.06 -0.00 0.03 0.04 0.00 + 2 6 -0.00 -0.00 0.14 -0.01 0.06 0.00 -0.02 -0.05 -0.00 + 3 6 -0.00 0.00 -0.02 0.02 0.06 -0.00 0.02 -0.06 -0.00 + 4 7 -0.00 0.00 -0.00 0.05 0.04 0.00 -0.05 0.01 0.00 + 5 6 -0.00 0.00 -0.00 -0.02 -0.08 0.00 -0.10 0.09 -0.00 + 6 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.08 -0.02 0.00 + 7 6 -0.00 -0.00 0.00 0.08 -0.01 0.00 0.01 0.01 -0.00 + 8 6 0.00 0.00 0.00 -0.02 -0.04 -0.00 0.02 -0.00 -0.00 + 9 7 0.00 -0.00 0.00 -0.07 0.15 0.00 -0.04 0.03 0.00 + 10 8 -0.00 0.00 -0.00 0.03 -0.12 -0.00 0.00 -0.03 -0.00 + 11 6 0.00 0.00 -0.03 -0.07 0.01 -0.00 0.02 0.02 0.00 + 12 1 -0.24 0.57 0.18 0.14 -0.10 0.01 -0.15 0.08 -0.02 + 13 1 0.24 -0.57 0.18 0.14 -0.10 -0.01 -0.15 0.08 0.02 + 14 1 0.00 -0.00 0.35 -0.03 0.08 0.00 0.06 -0.14 -0.00 + 15 1 -0.00 0.00 0.08 0.02 0.08 0.00 0.03 -0.15 0.00 + 16 1 0.00 0.00 0.01 -0.10 -0.15 -0.00 0.37 0.48 0.00 + 17 1 0.01 0.01 0.00 -0.03 0.03 -0.01 0.05 -0.40 0.07 + 18 1 -0.01 -0.01 0.00 -0.03 0.03 0.01 0.05 -0.40 -0.07 + 19 1 0.00 -0.00 -0.01 -0.13 -0.07 0.00 0.20 0.04 -0.00 + 20 1 -0.00 -0.00 -0.00 0.55 0.47 0.00 0.19 0.15 0.00 + 21 1 0.00 0.00 -0.00 -0.08 -0.48 -0.00 -0.04 -0.22 -0.00 + 22 1 0.00 0.00 0.04 -0.15 0.05 0.00 -0.05 0.05 0.00 + 31 32 33 + A A A + Frequencies -- 1129.7540 1141.1952 1206.1000 + Red. masses -- 1.9705 1.3207 1.4162 + Frc consts -- 1.4818 1.0134 1.2137 + IR Inten -- 187.3119 0.2804 118.8225 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.00 + 2 6 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.07 -0.09 0.00 + 3 6 0.06 -0.03 0.00 -0.00 0.00 0.00 0.01 0.02 0.00 + 4 7 0.01 0.08 -0.00 -0.00 -0.00 -0.08 -0.05 -0.09 -0.00 + 5 6 -0.05 -0.05 0.00 -0.00 0.00 0.15 0.05 0.06 0.00 + 6 6 -0.02 -0.03 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 + 7 6 0.20 -0.04 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 + 8 6 -0.00 0.04 0.00 -0.00 -0.00 0.00 0.03 0.01 0.00 + 9 7 -0.02 -0.09 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 + 10 8 -0.04 0.08 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 11 6 -0.04 0.05 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.00 + 12 1 0.00 0.01 0.00 -0.00 0.01 0.00 -0.06 0.08 0.02 + 13 1 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.06 0.08 -0.02 + 14 1 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.06 0.15 -0.00 + 15 1 0.08 -0.12 0.00 -0.00 0.00 0.01 -0.06 0.72 -0.00 + 16 1 0.05 0.03 -0.00 0.00 0.00 -0.35 -0.01 0.01 -0.00 + 17 1 -0.00 -0.11 0.02 -0.42 -0.46 -0.19 0.01 0.10 -0.02 + 18 1 -0.00 -0.11 -0.02 0.42 0.46 -0.19 0.01 0.10 0.02 + 19 1 -0.57 -0.32 0.00 0.00 0.00 -0.06 0.21 0.07 -0.00 + 20 1 -0.18 -0.17 -0.00 0.00 0.00 0.00 0.03 0.02 -0.00 + 21 1 -0.02 -0.05 -0.00 0.00 0.00 -0.00 -0.02 -0.12 -0.00 + 22 1 -0.53 0.31 0.00 0.00 -0.00 -0.00 -0.51 0.23 0.00 + 34 35 36 + A A A + Frequencies -- 1278.6103 1305.3127 1340.1146 + Red. masses -- 1.8281 2.4657 2.4530 + Frc consts -- 1.7608 2.4752 2.5955 + IR Inten -- 258.0987 202.8442 111.9635 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.06 -0.02 0.00 0.01 -0.03 -0.00 0.04 0.02 0.00 + 2 6 0.16 0.03 -0.00 -0.06 0.17 -0.00 -0.11 -0.11 0.00 + 3 6 -0.06 0.03 0.00 -0.02 0.05 -0.00 0.10 0.04 -0.00 + 4 7 0.06 0.03 0.00 -0.07 -0.15 -0.00 -0.08 0.18 -0.00 + 5 6 -0.06 -0.02 -0.00 0.05 0.07 0.00 0.06 -0.09 0.00 + 6 6 -0.05 -0.00 -0.00 -0.08 -0.00 0.00 0.01 -0.02 0.00 + 7 6 -0.02 -0.05 0.00 0.11 -0.08 -0.00 -0.11 -0.06 0.00 + 8 6 -0.12 -0.05 -0.00 0.13 0.07 0.00 0.07 0.02 0.00 + 9 7 0.07 0.03 0.00 -0.06 -0.04 -0.00 -0.01 0.00 0.00 + 10 8 0.02 -0.00 -0.00 -0.04 0.03 0.00 -0.01 0.00 0.00 + 11 6 -0.00 -0.04 -0.00 0.01 0.01 -0.00 0.13 -0.01 0.00 + 12 1 0.10 0.04 0.08 0.20 -0.18 -0.04 -0.19 0.06 -0.03 + 13 1 0.10 0.04 -0.08 0.20 -0.18 0.04 -0.19 0.06 0.03 + 14 1 -0.10 0.22 0.00 0.06 -0.24 0.00 0.03 0.02 -0.00 + 15 1 -0.01 -0.43 -0.00 0.03 -0.48 0.00 0.15 -0.35 0.00 + 16 1 0.11 0.12 0.00 0.03 0.06 -0.00 -0.20 -0.30 -0.00 + 17 1 0.03 -0.07 0.05 0.01 0.11 -0.02 -0.17 0.13 -0.14 + 18 1 0.03 -0.07 -0.05 0.01 0.11 0.02 -0.17 0.13 0.14 + 19 1 0.46 0.27 -0.00 0.43 0.27 -0.00 0.35 0.16 -0.00 + 20 1 -0.03 -0.01 -0.00 -0.05 -0.04 -0.00 0.02 0.02 -0.00 + 21 1 0.07 0.25 0.00 -0.07 -0.31 -0.00 -0.01 -0.14 -0.00 + 22 1 -0.47 0.20 0.00 -0.18 0.13 0.00 -0.39 0.26 0.00 + 37 38 39 + A A A + Frequencies -- 1375.2809 1399.0045 1408.8177 + Red. masses -- 1.5596 2.0630 3.0964 + Frc consts -- 1.7380 2.3789 3.6209 + IR Inten -- 272.4584 157.7510 178.4763 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.03 -0.12 0.00 -0.07 0.06 -0.00 -0.10 0.11 -0.00 + 2 6 0.09 0.04 0.00 0.09 -0.02 -0.00 0.22 -0.02 -0.00 + 3 6 -0.02 -0.01 0.00 -0.02 0.08 -0.00 -0.01 -0.15 0.00 + 4 7 -0.03 0.00 -0.00 0.01 -0.05 -0.00 -0.08 0.15 0.00 + 5 6 0.02 0.01 0.00 0.03 0.06 0.00 0.02 -0.06 -0.00 + 6 6 0.02 -0.01 -0.00 0.03 -0.01 0.00 0.06 -0.01 -0.00 + 7 6 -0.04 0.02 -0.00 -0.13 0.16 -0.00 -0.04 -0.06 0.00 + 8 6 0.10 0.06 0.00 0.07 0.04 0.00 0.10 0.07 0.00 + 9 7 -0.04 -0.02 -0.00 -0.02 -0.01 -0.00 -0.04 -0.03 -0.00 + 10 8 -0.01 -0.01 -0.00 0.01 -0.03 -0.00 -0.01 -0.01 -0.00 + 11 6 -0.07 -0.00 0.00 0.05 -0.10 0.00 -0.17 0.06 0.00 + 12 1 -0.14 0.45 0.33 0.20 -0.12 -0.05 0.31 -0.26 -0.14 + 13 1 -0.14 0.45 -0.33 0.20 -0.12 0.05 0.31 -0.26 0.14 + 14 1 -0.07 0.41 -0.00 -0.01 -0.19 0.00 -0.02 -0.27 0.00 + 15 1 0.00 -0.21 -0.00 0.02 -0.39 0.00 -0.03 0.06 -0.00 + 16 1 -0.04 -0.04 -0.00 -0.22 -0.15 -0.00 0.07 -0.01 0.00 + 17 1 -0.04 -0.01 -0.03 -0.03 -0.24 -0.05 -0.19 0.12 -0.13 + 18 1 -0.04 -0.01 0.03 -0.03 -0.24 0.05 -0.19 0.12 0.13 + 19 1 -0.05 -0.04 -0.00 -0.46 -0.27 0.00 0.26 0.09 -0.00 + 20 1 -0.03 -0.02 0.00 -0.01 0.00 -0.00 -0.05 -0.04 0.00 + 21 1 -0.04 -0.19 -0.00 -0.03 -0.15 -0.00 -0.04 -0.18 -0.00 + 22 1 0.10 -0.10 -0.00 -0.32 0.07 0.00 0.30 -0.19 -0.00 + 40 41 42 + A A A + Frequencies -- 1437.2919 1441.2019 1442.5331 + Red. masses -- 1.0404 1.0347 1.3775 + Frc consts -- 1.2663 1.2662 1.6888 + IR Inten -- 15.8038 17.7210 5.4317 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.05 0.00 0.00 0.00 0.03 0.01 -0.00 + 2 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.03 -0.02 -0.00 + 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 0.00 + 4 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.01 0.00 + 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.07 -0.05 0.00 + 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.02 0.00 + 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.00 + 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.06 0.00 + 9 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 + 10 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 + 11 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 + 12 1 0.49 -0.07 0.05 -0.03 0.00 -0.00 -0.24 -0.24 -0.23 + 13 1 -0.49 0.08 0.04 0.03 -0.01 -0.00 -0.24 -0.24 0.24 + 14 1 0.00 -0.00 0.71 -0.00 0.00 -0.04 -0.05 0.34 0.00 + 15 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.00 + 16 1 0.00 -0.00 0.04 0.00 0.00 0.69 0.13 0.11 -0.00 + 17 1 0.01 -0.03 0.00 0.15 -0.48 0.04 0.32 0.19 0.28 + 18 1 -0.01 0.03 0.00 -0.15 0.48 0.04 0.32 0.19 -0.28 + 19 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 + 20 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.05 0.00 + 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.19 -0.00 + 22 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 + 43 44 45 + A A A + Frequencies -- 1448.3567 1462.9912 1509.5862 + Red. masses -- 1.1763 1.2599 2.2495 + Frc consts -- 1.4538 1.5889 3.0202 + IR Inten -- 3.8404 69.4209 34.8198 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 + 2 6 0.04 0.02 -0.00 0.01 0.01 -0.00 -0.04 -0.03 0.00 + 3 6 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.04 0.01 0.00 + 4 7 -0.01 -0.02 -0.00 -0.04 -0.03 0.00 0.24 -0.01 -0.00 + 5 6 0.05 0.06 -0.00 0.01 -0.06 0.00 -0.02 -0.01 -0.00 + 6 6 0.01 0.01 -0.00 0.03 -0.04 0.00 -0.13 0.04 0.00 + 7 6 0.03 -0.02 0.00 0.02 0.09 -0.00 -0.08 -0.08 0.00 + 8 6 -0.02 -0.01 -0.00 -0.04 -0.01 0.00 0.08 0.06 0.00 + 9 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 + 10 8 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 + 11 6 -0.04 0.01 0.00 0.01 -0.04 0.00 0.03 0.03 -0.00 + 12 1 -0.29 -0.25 -0.25 -0.07 -0.06 -0.06 0.03 0.05 0.04 + 13 1 -0.29 -0.25 0.25 -0.08 -0.06 0.06 0.03 0.05 -0.04 + 14 1 -0.05 0.44 0.00 -0.02 0.12 0.00 0.02 -0.09 0.00 + 15 1 0.00 -0.07 0.00 0.02 -0.15 0.00 -0.07 0.29 -0.00 + 16 1 -0.21 -0.15 0.00 0.51 0.37 -0.00 0.26 0.24 0.00 + 17 1 -0.20 -0.27 -0.19 -0.32 0.32 -0.20 -0.40 -0.19 -0.27 + 18 1 -0.20 -0.27 0.19 -0.32 0.32 0.20 -0.40 -0.19 0.27 + 19 1 0.03 0.03 0.00 -0.10 -0.12 0.00 -0.06 0.09 0.00 + 20 1 0.02 0.01 0.00 0.03 0.01 -0.00 -0.19 -0.09 -0.00 + 21 1 0.01 0.06 0.00 0.00 0.06 0.00 -0.01 -0.27 -0.00 + 22 1 0.07 -0.04 -0.00 -0.03 -0.02 0.00 -0.00 0.05 -0.00 + 46 47 48 + A A A + Frequencies -- 1569.1316 1588.0431 1641.2047 + Red. masses -- 3.7662 1.5374 4.1905 + Frc consts -- 5.4635 2.2843 6.6503 + IR Inten -- 478.1865 327.9054 179.4779 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.02 -0.05 -0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 + 2 6 0.00 0.21 -0.00 0.02 -0.07 0.00 0.04 -0.21 0.00 + 3 6 -0.05 -0.16 0.00 0.00 0.08 -0.00 0.01 0.25 -0.00 + 4 7 -0.02 -0.02 -0.00 0.04 -0.02 -0.00 -0.03 -0.12 -0.00 + 5 6 -0.02 -0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 + 6 6 0.19 0.20 -0.00 -0.04 0.00 0.00 0.13 0.16 -0.00 + 7 6 -0.18 -0.18 0.00 -0.00 -0.02 0.00 -0.02 -0.19 0.00 + 8 6 0.08 -0.09 -0.00 0.09 -0.02 -0.00 0.02 -0.18 -0.00 + 9 7 -0.01 -0.00 -0.00 -0.07 -0.10 -0.00 0.05 0.10 0.00 + 10 8 -0.04 0.06 0.00 -0.03 0.05 0.00 -0.05 0.08 0.00 + 11 6 0.09 -0.03 -0.00 -0.04 0.03 -0.00 -0.12 0.11 0.00 + 12 1 -0.02 -0.11 -0.05 0.01 0.03 0.01 0.02 0.06 0.02 + 13 1 -0.02 -0.11 0.05 0.01 0.03 -0.01 0.02 0.06 -0.02 + 14 1 -0.01 0.13 -0.00 -0.00 -0.04 -0.00 -0.00 -0.07 -0.00 + 15 1 -0.11 0.20 -0.00 0.02 -0.09 0.00 0.09 -0.43 0.00 + 16 1 0.13 0.11 0.00 0.04 0.04 0.00 0.10 0.08 0.00 + 17 1 0.01 0.12 0.04 -0.02 0.00 -0.01 0.02 0.12 0.03 + 18 1 0.01 0.12 -0.04 -0.02 0.00 0.01 0.02 0.12 -0.03 + 19 1 -0.45 -0.11 0.00 0.00 0.02 0.00 -0.27 -0.05 0.00 + 20 1 0.26 0.14 0.00 0.68 0.28 0.00 -0.37 -0.11 0.00 + 21 1 0.00 0.17 0.00 -0.06 0.62 0.00 0.05 -0.42 -0.00 + 22 1 -0.45 0.25 0.00 0.05 -0.02 0.00 0.24 -0.08 -0.00 + 49 50 51 + A A A + Frequencies -- 1723.8142 3048.6960 3050.6223 + Red. masses -- 8.6526 1.0362 1.0381 + Frc consts -- 15.1488 5.6746 5.6923 + IR Inten -- 603.0500 128.0787 24.5083 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.05 -0.00 + 2 6 -0.02 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 3 6 0.01 0.11 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 4 7 -0.06 -0.09 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 5 6 0.00 0.01 0.00 -0.04 -0.03 -0.00 -0.01 -0.01 -0.00 + 6 6 0.16 0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 7 6 -0.03 -0.25 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 8 6 -0.25 0.55 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 9 7 -0.00 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 10 8 0.16 -0.30 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 11 6 -0.01 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 12 1 0.00 0.02 0.01 0.03 0.08 -0.12 -0.13 -0.32 0.49 + 13 1 0.00 0.02 -0.01 0.03 0.08 0.12 -0.13 -0.32 -0.49 + 14 1 0.01 -0.04 0.00 -0.11 -0.02 0.00 0.46 0.10 -0.00 + 15 1 0.04 -0.18 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 + 16 1 0.03 0.03 0.00 -0.25 0.29 -0.00 -0.06 0.07 -0.00 + 17 1 0.01 0.05 0.01 0.36 0.03 -0.52 0.09 0.01 -0.13 + 18 1 0.01 0.05 -0.01 0.36 0.03 0.52 0.09 0.01 0.13 + 19 1 -0.29 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 + 20 1 0.10 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 21 1 0.01 0.45 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 22 1 -0.01 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 + 52 53 54 + A A A + Frequencies -- 3128.5445 3130.5677 3157.7826 + Red. masses -- 1.1061 1.1024 1.1040 + Frc consts -- 6.3785 6.3654 6.4863 + IR Inten -- 27.0728 15.6928 22.2921 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.09 -0.08 -0.04 0.00 + 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 4 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 + 5 6 0.00 0.00 -0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 + 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 7 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 9 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 10 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 11 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 12 1 0.00 0.01 -0.01 -0.16 -0.39 0.56 0.06 0.18 -0.27 + 13 1 -0.00 -0.01 -0.01 0.16 0.39 0.56 0.06 0.18 0.27 + 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.86 0.17 -0.00 + 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 + 16 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 + 17 1 -0.41 -0.03 0.57 -0.01 -0.00 0.01 0.00 0.00 -0.00 + 18 1 0.41 0.03 0.57 0.01 0.00 0.01 0.00 0.00 0.00 + 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 + 21 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 + 55 56 57 + A A A + Frequencies -- 3190.1746 3219.6796 3239.7201 + Red. masses -- 1.1038 1.0903 1.0928 + Frc consts -- 6.6185 6.6590 6.7577 + IR Inten -- 7.6176 11.7560 0.8021 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 3 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 0.00 -0.00 + 4 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 5 6 0.07 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.08 0.00 + 7 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 9 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 10 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 11 6 -0.00 -0.00 -0.00 -0.04 -0.08 0.00 -0.00 -0.00 0.00 + 12 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 + 13 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 + 14 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 + 15 1 0.01 0.00 -0.00 0.09 0.01 -0.00 -0.30 -0.03 0.00 + 16 1 -0.60 0.70 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.00 + 17 1 -0.14 -0.02 0.22 0.00 -0.00 -0.00 -0.00 0.00 0.01 + 18 1 -0.14 -0.02 -0.22 0.00 -0.00 0.00 -0.00 0.00 -0.01 + 19 1 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.44 0.84 -0.00 + 20 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 + 21 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 + 22 1 0.00 0.00 0.00 0.46 0.88 -0.00 0.01 0.02 -0.00 + 58 59 60 + A A A + Frequencies -- 3245.7740 3625.0695 3755.1231 + Red. masses -- 1.0940 1.0470 1.1054 + Frc consts -- 6.7907 8.1061 9.1841 + IR Inten -- 4.0522 163.3423 124.2599 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 2 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 + 3 6 -0.08 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 4 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 6 6 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 9 7 -0.00 -0.00 0.00 -0.03 -0.04 -0.00 0.07 -0.05 -0.00 + 10 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 11 6 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 + 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 14 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 + 15 1 0.94 0.10 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 17 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 + 19 1 -0.14 0.27 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 20 1 0.00 -0.00 -0.00 -0.30 0.59 0.00 -0.34 0.67 0.00 + 21 1 -0.00 -0.00 0.00 0.75 -0.02 -0.00 -0.66 0.01 0.00 + 22 1 -0.04 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 6 and mass 12.00000 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 7 and mass 14.00307 + Atom 5 has atomic number 6 and mass 12.00000 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 7 and mass 14.00307 + Atom 10 has atomic number 8 and mass 15.99491 + Atom 11 has atomic number 6 and mass 12.00000 + Atom 12 has atomic number 1 and mass 1.00783 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 1 and mass 1.00783 + Molecular mass: 151.08714 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1152.761212089.737393219.76654 + X 0.99960 0.02839 0.00000 + Y -0.02839 0.99960 -0.00000 + Z -0.00000 0.00000 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.07514 0.04145 0.02690 + Rotational constants (GHZ): 1.56558 0.86362 0.56052 + Zero-point vibrational energy 475221.7 (Joules/Mol) + 113.58071 (Kcal/Mol) + Warning -- explicit consideration of 18 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 50.86 141.04 170.99 176.45 233.24 + (Kelvin) 257.45 341.26 379.29 391.68 539.04 + 547.88 575.25 706.40 721.34 789.76 + 809.26 827.06 882.19 935.96 943.19 + 993.61 1114.78 1333.03 1363.17 1421.84 + 1437.84 1486.01 1500.05 1529.98 1587.07 + 1625.46 1641.93 1735.31 1839.64 1878.05 + 1928.13 1978.72 2012.86 2026.97 2067.94 + 2073.57 2075.48 2083.86 2104.92 2171.96 + 2257.63 2284.84 2361.33 2480.18 4386.39 + 4389.17 4501.28 4504.19 4543.34 4589.95 + 4632.40 4661.23 4669.94 5215.67 5402.78 + + Zero-point correction= 0.181002 (Hartree/Particle) + Thermal correction to Energy= 0.192520 + Thermal correction to Enthalpy= 0.193464 + Thermal correction to Gibbs Free Energy= 0.142803 + Sum of electronic and zero-point Energies= -495.143422 + Sum of electronic and thermal Energies= -495.131904 + Sum of electronic and thermal Enthalpies= -495.130960 + Sum of electronic and thermal Free Energies= -495.181621 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 120.808 42.629 106.625 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 40.948 + Rotational 0.889 2.981 30.429 + Vibrational 119.031 36.668 33.871 + Vibration 1 0.594 1.982 5.504 + Vibration 2 0.603 1.951 3.493 + Vibration 3 0.609 1.934 3.119 + Vibration 4 0.610 1.930 3.058 + Vibration 5 0.622 1.889 2.525 + Vibration 6 0.629 1.868 2.339 + Vibration 7 0.656 1.784 1.824 + Vibration 8 0.670 1.740 1.638 + Vibration 9 0.675 1.724 1.582 + Vibration 10 0.746 1.524 1.061 + Vibration 11 0.751 1.511 1.036 + Vibration 12 0.766 1.471 0.963 + Vibration 13 0.847 1.270 0.681 + Vibration 14 0.857 1.247 0.655 + Vibration 15 0.904 1.142 0.546 + Vibration 16 0.918 1.112 0.519 + Vibration 17 0.931 1.086 0.495 + Vibration 18 0.972 1.004 0.428 + Q Log10(Q) Ln(Q) + Total Bot 0.206656D-65 -65.684753 -151.244732 + Total V=0 0.371957D+18 17.570493 40.457555 + Vib (Bot) 0.141987D-79 -79.847751 -183.856241 + Vib (Bot) 1 0.585531D+01 0.767550 1.767349 + Vib (Bot) 2 0.209442D+01 0.321064 0.739277 + Vib (Bot) 3 0.172001D+01 0.235531 0.542331 + Vib (Bot) 4 0.166534D+01 0.221503 0.510030 + Vib (Bot) 5 0.124628D+01 0.095614 0.220160 + Vib (Bot) 6 0.112289D+01 0.050337 0.115905 + Vib (Bot) 7 0.827748D+00 -0.082102 -0.189047 + Vib (Bot) 8 0.735478D+00 -0.133430 -0.307235 + Vib (Bot) 9 0.709103D+00 -0.149291 -0.343754 + Vib (Bot) 10 0.484397D+00 -0.314799 -0.724851 + Vib (Bot) 11 0.474549D+00 -0.323718 -0.745389 + Vib (Bot) 12 0.445854D+00 -0.350807 -0.807763 + Vib (Bot) 13 0.337425D+00 -0.471823 -1.086412 + Vib (Bot) 14 0.327419D+00 -0.484896 -1.116514 + Vib (Bot) 15 0.286196D+00 -0.543336 -1.251078 + Vib (Bot) 16 0.275661D+00 -0.559625 -1.288585 + Vib (Bot) 17 0.266459D+00 -0.574370 -1.322536 + Vib (Bot) 18 0.240228D+00 -0.619376 -1.426166 + Vib (V=0) 0.255561D+04 3.407494 7.846046 + Vib (V=0) 1 0.637662D+01 0.804591 1.852638 + Vib (V=0) 2 0.265328D+01 0.423782 0.975795 + Vib (V=0) 3 0.229121D+01 0.360065 0.829081 + Vib (V=0) 4 0.223878D+01 0.350012 0.805932 + Vib (V=0) 5 0.184283D+01 0.265486 0.611305 + Vib (V=0) 6 0.172918D+01 0.237840 0.547647 + Vib (V=0) 7 0.146704D+01 0.166442 0.383247 + Vib (V=0) 8 0.138934D+01 0.142809 0.328830 + Vib (V=0) 9 0.136766D+01 0.135977 0.313099 + Vib (V=0) 10 0.119616D+01 0.077790 0.179117 + Vib (V=0) 11 0.118935D+01 0.075308 0.173403 + Vib (V=0) 12 0.116991D+01 0.068154 0.156931 + Vib (V=0) 13 0.110320D+01 0.042656 0.098219 + Vib (V=0) 14 0.109766D+01 0.040470 0.093185 + Vib (V=0) 15 0.107611D+01 0.031859 0.073357 + Vib (V=0) 16 0.107095D+01 0.029771 0.068550 + Vib (V=0) 17 0.106657D+01 0.027989 0.064447 + Vib (V=0) 18 0.105472D+01 0.023135 0.053271 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.729953D+08 7.863295 18.105906 + Rotational 0.996950D+06 5.998673 13.812456 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000004920 0.000008160 -0.000001979 + 2 6 0.000006133 0.000002531 0.000004502 + 3 6 -0.000003402 -0.000000306 -0.000007289 + 4 7 0.000006766 0.000006623 0.000006234 + 5 6 0.000005366 0.000007268 -0.000003520 + 6 6 0.000005616 -0.000011478 0.000001126 + 7 6 0.000010362 0.000010971 -0.000003597 + 8 6 -0.000014981 -0.000010210 -0.000000545 + 9 7 0.000003808 -0.000010417 0.000003834 + 10 8 0.000007294 -0.000005772 0.000002289 + 11 6 -0.000017810 -0.000010499 -0.000004235 + 12 1 -0.000006853 0.000004364 -0.000000350 + 13 1 -0.000007959 0.000005469 -0.000000931 + 14 1 -0.000004698 0.000008808 -0.000000064 + 15 1 0.000002688 0.000007756 0.000002187 + 16 1 0.000010348 -0.000000343 0.000000168 + 17 1 0.000008600 0.000003152 -0.000000160 + 18 1 0.000008912 0.000003193 -0.000000223 + 19 1 0.000004032 -0.000002255 0.000000067 + 20 1 -0.000005269 -0.000004489 0.000001837 + 21 1 -0.000006898 -0.000012781 -0.000001884 + 22 1 -0.000007134 0.000000258 0.000002531 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000017810 RMS 0.000006528 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000014004 RMS 0.000002327 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00088 0.00108 0.00131 0.00371 0.00655 + Eigenvalues --- 0.00841 0.01086 0.01260 0.01528 0.01652 + Eigenvalues --- 0.01911 0.02059 0.02305 0.02946 0.05368 + Eigenvalues --- 0.05489 0.05564 0.05766 0.05944 0.10237 + Eigenvalues --- 0.10536 0.11449 0.11768 0.11840 0.12067 + Eigenvalues --- 0.12922 0.14100 0.14147 0.15548 0.17564 + Eigenvalues --- 0.17852 0.18076 0.18900 0.20451 0.20961 + Eigenvalues --- 0.21063 0.23286 0.29259 0.32274 0.33204 + Eigenvalues --- 0.33873 0.33982 0.34024 0.34452 0.34802 + Eigenvalues --- 0.35174 0.35624 0.36629 0.37030 0.37183 + Eigenvalues --- 0.39368 0.40257 0.42354 0.44491 0.46235 + Eigenvalues --- 0.47254 0.48519 0.49347 0.55191 0.77398 + Angle between quadratic step and forces= 78.63 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00029951 RMS(Int)= 0.00000010 + Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.83342 0.00000 0.00000 0.00000 0.00000 2.83343 + R2 2.07964 0.00000 0.00000 -0.00000 -0.00000 2.07964 + R3 2.07964 0.00000 0.00000 0.00001 0.00001 2.07964 + R4 2.07357 0.00000 0.00000 0.00000 0.00000 2.07358 + R5 2.60811 0.00000 0.00000 0.00001 0.00001 2.60812 + R6 2.65683 -0.00000 0.00000 -0.00002 -0.00002 2.65681 + R7 2.64455 0.00000 0.00000 0.00001 0.00001 2.64456 + R8 2.05530 -0.00000 0.00000 -0.00000 -0.00000 2.05530 + R9 2.73041 0.00000 0.00000 0.00001 0.00001 2.73042 + R10 2.54920 0.00000 0.00000 -0.00000 -0.00000 2.54919 + R11 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 + R12 2.07891 -0.00000 0.00000 0.00000 0.00000 2.07891 + R13 2.07891 -0.00000 0.00000 -0.00000 -0.00000 2.07891 + R14 2.59522 -0.00000 0.00000 -0.00001 -0.00001 2.59521 + R15 2.05771 0.00000 0.00000 0.00000 0.00000 2.05771 + R16 2.79568 -0.00000 0.00000 -0.00002 -0.00002 2.79566 + R17 2.72985 0.00001 0.00000 0.00005 0.00005 2.72989 + R18 2.55874 0.00000 0.00000 0.00001 0.00001 2.55875 + R19 2.33508 0.00001 0.00000 0.00001 0.00001 2.33509 + R20 1.90684 -0.00000 0.00000 -0.00000 -0.00000 1.90683 + R21 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90845 + R22 2.05834 -0.00000 0.00000 -0.00000 -0.00000 2.05834 + A1 1.93143 0.00000 0.00000 0.00002 0.00002 1.93145 + A2 1.93146 0.00000 0.00000 -0.00000 -0.00000 1.93145 + A3 1.95049 0.00000 0.00000 -0.00000 -0.00000 1.95049 + A4 1.86737 -0.00000 0.00000 -0.00001 -0.00001 1.86736 + A5 1.89019 -0.00000 0.00000 0.00001 0.00001 1.89020 + A6 1.89022 -0.00000 0.00000 -0.00002 -0.00002 1.89020 + A7 2.08875 -0.00000 0.00000 -0.00002 -0.00002 2.08872 + A8 2.10194 0.00000 0.00000 0.00001 0.00001 2.10196 + A9 2.09249 0.00000 0.00000 0.00001 0.00001 2.09251 + A10 2.10344 0.00000 0.00000 -0.00001 -0.00001 2.10343 + A11 2.15633 0.00000 0.00000 0.00001 0.00001 2.15634 + A12 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02341 + A13 2.06323 -0.00000 0.00000 -0.00000 -0.00000 2.06322 + A14 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 + A15 2.12535 0.00000 0.00000 0.00001 0.00001 2.12535 + A16 1.91477 -0.00000 0.00000 -0.00001 -0.00001 1.91476 + A17 1.92374 -0.00000 0.00000 -0.00001 -0.00001 1.92374 + A18 1.92376 -0.00000 0.00000 -0.00002 -0.00002 1.92374 + A19 1.90429 0.00000 0.00000 0.00001 0.00001 1.90431 + A20 1.90430 0.00000 0.00000 0.00001 0.00001 1.90431 + A21 1.89264 0.00000 0.00000 0.00001 0.00001 1.89264 + A22 2.13591 0.00000 0.00000 0.00001 0.00001 2.13593 + A23 2.04108 -0.00000 0.00000 -0.00002 -0.00002 2.04105 + A24 2.10620 0.00000 0.00000 0.00001 0.00001 2.10621 + A25 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 + A26 2.07098 -0.00000 0.00000 -0.00001 -0.00001 2.07097 + A27 2.17766 0.00000 0.00000 0.00001 0.00001 2.17767 + A28 2.02667 0.00001 0.00000 0.00002 0.00002 2.02669 + A29 2.14278 -0.00000 0.00000 -0.00000 -0.00000 2.14278 + A30 2.11374 -0.00001 0.00000 -0.00002 -0.00002 2.11371 + A31 2.14940 -0.00000 0.00000 -0.00001 -0.00001 2.14939 + A32 2.07379 0.00000 0.00000 0.00002 0.00002 2.07381 + A33 2.05999 -0.00000 0.00000 -0.00001 -0.00001 2.05999 + A34 2.06893 -0.00000 0.00000 -0.00000 -0.00000 2.06893 + A35 2.08126 -0.00000 0.00000 0.00001 0.00001 2.08126 + A36 2.13300 0.00000 0.00000 -0.00000 -0.00000 2.13299 + D1 -2.10735 -0.00000 0.00000 -0.00076 -0.00076 -2.10811 + D2 1.03414 -0.00000 0.00000 -0.00066 -0.00066 1.03348 + D3 2.10888 -0.00000 0.00000 -0.00076 -0.00076 2.10811 + D4 -1.03281 -0.00000 0.00000 -0.00066 -0.00066 -1.03348 + D5 0.00074 -0.00000 0.00000 -0.00073 -0.00073 0.00000 + D6 -3.14095 -0.00000 0.00000 -0.00064 -0.00064 -3.14159 + D7 3.14154 -0.00000 0.00000 0.00005 0.00005 -3.14159 + D8 -0.00022 0.00000 0.00000 0.00022 0.00022 -0.00000 + D9 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 + D10 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 + D11 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 + D12 0.00015 -0.00000 0.00000 -0.00015 -0.00015 -0.00000 + D13 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 + D14 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 3.14159 + D15 -3.14140 -0.00000 0.00000 -0.00019 -0.00019 3.14159 + D16 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00000 + D17 0.00034 -0.00000 0.00000 -0.00035 -0.00035 -0.00000 + D18 -3.14148 -0.00000 0.00000 -0.00011 -0.00011 3.14159 + D19 -3.14148 0.00000 0.00000 -0.00011 -0.00011 -3.14159 + D20 -1.04417 0.00000 0.00000 -0.00010 -0.00010 -1.04428 + D21 1.04439 0.00000 0.00000 -0.00011 -0.00011 1.04428 + D22 0.00035 -0.00000 0.00000 -0.00035 -0.00035 -0.00000 + D23 2.09766 -0.00000 0.00000 -0.00034 -0.00034 2.09731 + D24 -2.09697 -0.00000 0.00000 -0.00035 -0.00035 -2.09731 + D25 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 + D26 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 + D27 3.14139 0.00000 0.00000 0.00021 0.00021 -3.14159 + D28 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 + D29 3.14151 0.00000 0.00000 0.00009 0.00009 3.14159 + D30 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00000 + D31 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00000 + D32 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 + D33 -3.14132 -0.00000 0.00000 -0.00026 -0.00026 -3.14158 + D34 0.00026 -0.00000 0.00000 -0.00025 -0.00025 0.00001 + D35 0.00021 -0.00000 0.00000 -0.00021 -0.00021 0.00001 + D36 -3.14139 0.00000 0.00000 -0.00020 -0.00020 -3.14159 + D37 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00000 + D38 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 + D39 -3.14150 -0.00000 0.00000 -0.00009 -0.00009 -3.14159 + D40 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 + D41 0.00014 -0.00000 0.00000 -0.00013 -0.00013 0.00001 + D42 -3.14145 -0.00000 0.00000 -0.00014 -0.00014 3.14159 + D43 -3.14145 -0.00000 0.00000 -0.00014 -0.00014 -3.14159 + D44 0.00015 -0.00000 0.00000 -0.00015 -0.00015 -0.00000 + Item Value Threshold Converged? + Maximum Force 0.000014 0.000450 YES + RMS Force 0.000002 0.000300 YES + Maximum Displacement 0.001324 0.001800 YES + RMS Displacement 0.000300 0.001200 YES + Predicted change in Energy=-4.674654D-09 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! + ! R2 R(1,12) 1.1005 -DE/DX = 0.0 ! + ! R3 R(1,13) 1.1005 -DE/DX = 0.0 ! + ! R4 R(1,14) 1.0973 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3802 -DE/DX = 0.0 ! + ! R6 R(2,11) 1.4059 -DE/DX = 0.0 ! + ! R7 R(3,4) 1.3994 -DE/DX = 0.0 ! + ! R8 R(3,15) 1.0876 -DE/DX = 0.0 ! + ! R9 R(4,5) 1.4449 -DE/DX = 0.0 ! + ! R10 R(4,6) 1.349 -DE/DX = 0.0 ! + ! R11 R(5,16) 1.0946 -DE/DX = 0.0 ! + ! R12 R(5,17) 1.1001 -DE/DX = 0.0 ! + ! R13 R(5,18) 1.1001 -DE/DX = 0.0 ! + ! R14 R(6,7) 1.3733 -DE/DX = 0.0 ! + ! R15 R(6,19) 1.0889 -DE/DX = 0.0 ! + ! R16 R(7,8) 1.4794 -DE/DX = 0.0 ! + ! R17 R(7,11) 1.4446 -DE/DX = 0.0 ! + ! R18 R(8,9) 1.354 -DE/DX = 0.0 ! + ! R19 R(8,10) 1.2357 -DE/DX = 0.0 ! + ! R20 R(9,20) 1.0091 -DE/DX = 0.0 ! + ! R21 R(9,21) 1.0099 -DE/DX = 0.0 ! + ! R22 R(11,22) 1.0892 -DE/DX = 0.0 ! + ! A1 A(2,1,12) 110.663 -DE/DX = 0.0 ! + ! A2 A(2,1,13) 110.6645 -DE/DX = 0.0 ! + ! A3 A(2,1,14) 111.7549 -DE/DX = 0.0 ! + ! A4 A(12,1,13) 106.9924 -DE/DX = 0.0 ! + ! A5 A(12,1,14) 108.3 -DE/DX = 0.0 ! + ! A6 A(13,1,14) 108.3016 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 119.6764 -DE/DX = 0.0 ! + ! A8 A(1,2,11) 120.4325 -DE/DX = 0.0 ! + ! A9 A(3,2,11) 119.8911 -DE/DX = 0.0 ! + ! A10 A(2,3,4) 120.518 -DE/DX = 0.0 ! + ! A11 A(2,3,15) 123.5487 -DE/DX = 0.0 ! + ! A12 A(4,3,15) 115.9333 -DE/DX = 0.0 ! + ! A13 A(3,4,5) 118.2141 -DE/DX = 0.0 ! + ! A14 A(3,4,6) 120.0125 -DE/DX = 0.0 ! + ! A15 A(5,4,6) 121.7734 -DE/DX = 0.0 ! + ! A16 A(4,5,16) 109.7083 -DE/DX = 0.0 ! + ! A17 A(4,5,17) 110.2224 -DE/DX = 0.0 ! + ! A18 A(4,5,18) 110.2231 -DE/DX = 0.0 ! + ! A19 A(16,5,17) 109.1081 -DE/DX = 0.0 ! + ! A20 A(16,5,18) 109.1084 -DE/DX = 0.0 ! + ! A21 A(17,5,18) 108.44 -DE/DX = 0.0 ! + ! A22 A(4,6,7) 122.3787 -DE/DX = 0.0 ! + ! A23 A(4,6,19) 116.9451 -DE/DX = 0.0 ! + ! A24 A(7,6,19) 120.6762 -DE/DX = 0.0 ! + ! A25 A(6,7,8) 116.5704 -DE/DX = 0.0 ! + ! A26 A(6,7,11) 118.6587 -DE/DX = 0.0 ! + ! A27 A(8,7,11) 124.7709 -DE/DX = 0.0 ! + ! A28 A(7,8,9) 116.1196 -DE/DX = 0.0 ! + ! A29 A(7,8,10) 122.7722 -DE/DX = 0.0 ! + ! A30 A(9,8,10) 121.1082 -DE/DX = 0.0 ! + ! A31 A(8,9,20) 123.1514 -DE/DX = 0.0 ! + ! A32 A(8,9,21) 118.8196 -DE/DX = 0.0 ! + ! A33 A(20,9,21) 118.029 -DE/DX = 0.0 ! + ! A34 A(2,11,7) 118.541 -DE/DX = 0.0 ! + ! A35 A(2,11,22) 119.2472 -DE/DX = 0.0 ! + ! A36 A(7,11,22) 122.2117 -DE/DX = 0.0 ! + ! D1 D(12,1,2,3) -120.7423 -DE/DX = 0.0 ! + ! D2 D(12,1,2,11) 59.2521 -DE/DX = 0.0 ! + ! D3 D(13,1,2,3) 120.8298 -DE/DX = 0.0 ! + ! D4 D(13,1,2,11) -59.1759 -DE/DX = 0.0 ! + ! D5 D(14,1,2,3) 0.0422 -DE/DX = 0.0 ! + ! D6 D(14,1,2,11) -179.9634 -DE/DX = 0.0 ! + ! D7 D(1,2,3,4) -180.003 -DE/DX = 0.0 ! + ! D8 D(1,2,3,15) -0.0125 -DE/DX = 0.0 ! + ! D9 D(11,2,3,4) 0.0026 -DE/DX = 0.0 ! + ! D10 D(11,2,3,15) 179.9931 -DE/DX = 0.0 ! + ! D11 D(1,2,11,7) -179.9965 -DE/DX = 0.0 ! + ! D12 D(1,2,11,22) 0.0086 -DE/DX = 0.0 ! + ! D13 D(3,2,11,7) -0.0022 -DE/DX = 0.0 ! + ! D14 D(3,2,11,22) 180.003 -DE/DX = 0.0 ! + ! D15 D(2,3,4,5) 180.0108 -DE/DX = 0.0 ! + ! D16 D(2,3,4,6) -0.0026 -DE/DX = 0.0 ! + ! D17 D(15,3,4,5) 0.0196 -DE/DX = 0.0 ! + ! D18 D(15,3,4,6) 180.0062 -DE/DX = 0.0 ! + ! D19 D(3,4,5,16) -179.9935 -DE/DX = 0.0 ! + ! D20 D(3,4,5,17) -59.8268 -DE/DX = 0.0 ! + ! D21 D(3,4,5,18) 59.8389 -DE/DX = 0.0 ! + ! D22 D(6,4,5,16) 0.0201 -DE/DX = 0.0 ! + ! D23 D(6,4,5,17) 120.1868 -DE/DX = 0.0 ! + ! D24 D(6,4,5,18) -120.1475 -DE/DX = 0.0 ! + ! D25 D(3,4,6,7) 0.0023 -DE/DX = 0.0 ! + ! D26 D(3,4,6,19) -179.9986 -DE/DX = 0.0 ! + ! D27 D(5,4,6,7) -180.0116 -DE/DX = 0.0 ! + ! D28 D(5,4,6,19) -0.0125 -DE/DX = 0.0 ! + ! D29 D(4,6,7,8) 179.995 -DE/DX = 0.0 ! + ! D30 D(4,6,7,11) -0.0019 -DE/DX = 0.0 ! + ! D31 D(19,6,7,8) -0.0041 -DE/DX = 0.0 ! + ! D32 D(19,6,7,11) -180.001 -DE/DX = 0.0 ! + ! D33 D(6,7,8,9) -179.9846 -DE/DX = 0.0 ! + ! D34 D(6,7,8,10) 0.015 -DE/DX = 0.0 ! + ! D35 D(11,7,8,9) 0.0121 -DE/DX = 0.0 ! + ! D36 D(11,7,8,10) -179.9883 -DE/DX = 0.0 ! + ! D37 D(6,7,11,2) 0.0019 -DE/DX = 0.0 ! + ! D38 D(6,7,11,22) -180.0035 -DE/DX = 0.0 ! + ! D39 D(8,7,11,2) -179.9948 -DE/DX = 0.0 ! + ! D40 D(8,7,11,22) -0.0001 -DE/DX = 0.0 ! + ! D41 D(7,8,9,20) 0.0079 -DE/DX = 0.0 ! + ! D42 D(7,8,9,21) 180.008 -DE/DX = 0.0 ! + ! D43 D(10,8,9,20) -179.9916 -DE/DX = 0.0 ! + ! D44 D(10,8,9,21) 0.0085 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.196911D+01 0.500498D+01 0.166948D+02 + x -0.193839D+01 -0.492690D+01 -0.164344D+02 + y -0.345312D+00 -0.877696D+00 -0.292768D+01 + z 0.282471D-01 0.717971D-01 0.239489D+00 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.181790D+03 0.269385D+02 0.299731D+02 + aniso 0.118239D+03 0.175212D+02 0.194950D+02 + xx 0.224772D+03 0.333077D+02 0.370598D+02 + yx -0.270460D+02 -0.400781D+01 -0.445929D+01 + yy 0.210069D+03 0.311291D+02 0.346358D+02 + zx 0.204404D+01 0.302895D+00 0.337017D+00 + zy -0.786630D+01 -0.116566D+01 -0.129698D+01 + zz 0.110529D+03 0.163787D+02 0.182238D+02 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 0.80495854 -2.52525758 4.74859027 + 6 0.39994149 -0.96475814 2.41855223 + 6 -0.25184549 1.55032924 2.64603637 + 7 -0.63771621 3.03760710 0.49365177 + 6 -1.31665416 5.65935507 0.84095554 + 6 -0.37317486 2.01554196 -1.82665113 + 6 0.27166411 -0.47277040 -2.18393332 + 6 0.49545931 -1.33867910 -4.83269816 + 7 1.13131516 -3.79477592 -5.16500843 + 8 0.13028339 0.07064255 -6.65836069 + 6 0.68011026 -2.04717284 0.00844072 + 1 2.73387332 -3.30167848 4.78569248 + 1 -0.50197020 -4.14250708 4.78508646 + 1 0.51636219 -1.41573422 6.47641633 + 1 -0.49818726 2.50105260 4.45149987 + 1 -1.55297710 6.56872654 -1.00179394 + 1 -3.09637440 5.80585588 1.90538008 + 1 0.16896980 6.65166770 1.90402865 + 1 -0.69542249 3.25788844 -3.43503654 + 1 1.44242098 -4.99642160 -3.71749647 + 1 1.30549810 -4.46762530 -6.94240500 + 1 1.19489261 -4.03394857 -0.14803855 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.196911D+01 0.500498D+01 0.166948D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.196911D+01 0.500498D+01 0.166948D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.181790D+03 0.269385D+02 0.299731D+02 + aniso 0.118239D+03 0.175212D+02 0.194950D+02 + xx 0.116867D+03 0.173179D+02 0.192687D+02 + yx -0.268504D+02 -0.397882D+01 -0.442703D+01 + yy 0.213563D+03 0.316468D+02 0.352118D+02 + zx -0.697359D+01 -0.103338D+01 -0.114979D+01 + zy 0.269971D+02 0.400055D+01 0.445122D+01 + zz 0.214940D+03 0.318508D+02 0.354388D+02 + + ---------------------------------------------------------------------- + Unable to Open any file for archive entry. + 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4.88431500 -0.32080400 + s-f potential + 7 + 2 40.01583500 49.99429300 + 2 17.42974700 281.02531700 + 2 9.00548400 61.57332600 + 2 19.45860900 21.84204000 + 2 19.34926000 28.46819100 + 2 4.82376700 0.24371300 + 2 4.88431500 0.32080400 + p-f potential + 8 + 2 15.35546600 67.44284100 + 2 14.97183300 134.88113700 + 2 8.96016400 14.67505100 + 2 8.25909600 29.37566600 + 2 19.45860900 21.84204000 + 2 19.34926000 28.46819100 + 2 4.82376700 0.24371300 + 2 4.88431500 0.32080400 + d-f potential + 10 + 2 15.06890800 35.43952900 + 2 14.55532200 53.17605700 + 2 6.71864700 9.06719500 + 2 6.45639300 13.20693700 + 2 1.19177900 0.08933500 + 2 1.29115700 0.05238000 + 2 19.45860900 21.84204000 + 2 19.34926000 28.46819100 + 2 4.82376700 0.24371300 + 2 4.88431500 0.32080400 + + Initial command: + /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/aplatt/job_46371390/Gau-3948147.inp" -scrdir="/scratch/aplatt/job_46371390/" + Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 3948148. + + Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 16 program. It is based on + the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 16, Revision C.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, + G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, + J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, + J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, + F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, + T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, + G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, + J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, + T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, + F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, + V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, + J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, + J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, + J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. + + ****************************************** + Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 + 11-Feb-2026 + ****************************************** + %nprocshared=16 + Will use up to 16 processors via shared memory. + %mem=64GB + ----------------------------------------------------------- + # pbe1pbe emp=gd3bj genECP scrf=(smd,solvent=DMSO) opt freq + ----------------------------------------------------------- + 1/18=20,19=15,26=3,38=1/1,3; + 2/9=110,12=2,17=6,18=5,40=1/2; + 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=21,74=-13,124=41/1,2,3; + 4//1; + 5/5=2,38=5,53=21/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(2); + 2/9=110/2; + 99//99; + 2/9=110/2; + 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=21,74=-13,82=7,124=41/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5,53=21/2; + 7//1,2,3,16; + 1/18=20,19=15,26=3/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + -------------------------- + A1c_rad_lowestE_conf_1_opt + -------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 2 + C -2.3044 -2.3825 -0.734 + O -2.2752 -0.9651 -0.8261 + C -1.194 -0.2971 -0.4576 + C -1.2696 1.0999 -0.5713 + N -0.2591 1.887 -0.2145 + C -0.3715 3.3239 -0.3326 + C 0.8744 1.3681 0.26 + C 1.0378 -0.0043 0.3838 + C 2.3454 -0.4529 1.0115 + N 2.7631 -1.6886 0.6943 + O 2.9247 0.2949 1.7604 + C -0.0004 -0.8535 0.0304 + H -2.1696 -2.7148 0.2976 + H -3.2946 -2.6716 -1.0795 + H -1.5494 -2.8362 -1.38 + H -2.1773 1.5458 -0.9486 + H 0.3485 3.6956 -1.0631 + H -1.3727 3.606 -0.6488 + H -0.1551 3.7941 0.627 + H 1.6675 2.0332 0.5701 + H 3.6391 -1.997 1.0884 + H 2.3434 -2.2559 -0.0201 + H 0.0948 -1.92 0.1566 + + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4207 estimate D2E/DX2 ! + ! R2 R(1,13) 1.0922 estimate D2E/DX2 ! + ! R3 R(1,14) 1.0879 estimate D2E/DX2 ! + ! R4 R(1,15) 1.0923 estimate D2E/DX2 ! + ! R5 R(2,3) 1.3233 estimate D2E/DX2 ! + ! R6 R(3,4) 1.4037 estimate D2E/DX2 ! + ! R7 R(3,12) 1.4044 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3296 estimate D2E/DX2 ! + ! R9 R(4,16) 1.0794 estimate D2E/DX2 ! + ! R10 R(5,6) 1.4461 estimate D2E/DX2 ! + ! R11 R(5,7) 1.3339 estimate D2E/DX2 ! + ! R12 R(6,17) 1.091 estimate D2E/DX2 ! + ! R13 R(6,18) 1.0872 estimate D2E/DX2 ! + ! R14 R(6,19) 1.0903 estimate D2E/DX2 ! + ! R15 R(7,8) 1.3876 estimate D2E/DX2 ! + ! R16 R(7,20) 1.0805 estimate D2E/DX2 ! + ! R17 R(8,9) 1.5182 estimate D2E/DX2 ! + ! R18 R(8,12) 1.387 estimate D2E/DX2 ! + ! R19 R(9,10) 1.3424 estimate D2E/DX2 ! + ! R20 R(9,11) 1.2065 estimate D2E/DX2 ! + ! R21 R(10,21) 1.0089 estimate D2E/DX2 ! + ! R22 R(10,22) 1.0042 estimate D2E/DX2 ! + ! R23 R(12,23) 1.0782 estimate D2E/DX2 ! + ! A1 A(2,1,13) 111.2387 estimate D2E/DX2 ! + ! A2 A(2,1,14) 105.2633 estimate D2E/DX2 ! + ! A3 A(2,1,15) 111.2135 estimate D2E/DX2 ! + ! A4 A(13,1,14) 109.3583 estimate D2E/DX2 ! + ! A5 A(13,1,15) 110.2992 estimate D2E/DX2 ! + ! A6 A(14,1,15) 109.3251 estimate D2E/DX2 ! + ! A7 A(1,2,3) 120.158 estimate D2E/DX2 ! + ! A8 A(2,3,4) 115.8398 estimate D2E/DX2 ! + ! A9 A(2,3,12) 126.2414 estimate D2E/DX2 ! + ! A10 A(4,3,12) 117.9187 estimate D2E/DX2 ! + ! A11 A(3,4,5) 121.7685 estimate D2E/DX2 ! + ! A12 A(3,4,16) 118.9959 estimate D2E/DX2 ! + ! A13 A(5,4,16) 119.2321 estimate D2E/DX2 ! + ! A14 A(4,5,6) 120.4779 estimate D2E/DX2 ! + ! A15 A(4,5,7) 120.7297 estimate D2E/DX2 ! + ! A16 A(6,5,7) 118.7923 estimate D2E/DX2 ! + ! A17 A(5,6,17) 109.9942 estimate D2E/DX2 ! + ! A18 A(5,6,18) 110.6804 estimate D2E/DX2 ! + ! A19 A(5,6,19) 109.9503 estimate D2E/DX2 ! + ! A20 A(17,6,18) 108.9426 estimate D2E/DX2 ! + ! A21 A(17,6,19) 108.1439 estimate D2E/DX2 ! + ! A22 A(18,6,19) 109.0782 estimate D2E/DX2 ! + ! A23 A(5,7,8) 121.1011 estimate D2E/DX2 ! + ! A24 A(5,7,20) 119.1024 estimate D2E/DX2 ! + ! A25 A(8,7,20) 119.7849 estimate D2E/DX2 ! + ! A26 A(7,8,9) 115.5014 estimate D2E/DX2 ! + ! A27 A(7,8,12) 119.6466 estimate D2E/DX2 ! + ! A28 A(9,8,12) 124.6867 estimate D2E/DX2 ! + ! A29 A(8,9,10) 116.2496 estimate D2E/DX2 ! + ! A30 A(8,9,11) 119.1452 estimate D2E/DX2 ! + ! A31 A(10,9,11) 124.5978 estimate D2E/DX2 ! + ! A32 A(9,10,21) 117.3399 estimate D2E/DX2 ! + ! A33 A(9,10,22) 123.9244 estimate D2E/DX2 ! + ! A34 A(21,10,22) 117.9131 estimate D2E/DX2 ! + ! A35 A(3,12,8) 118.8237 estimate D2E/DX2 ! + ! A36 A(3,12,23) 120.5049 estimate D2E/DX2 ! + ! A37 A(8,12,23) 120.6442 estimate D2E/DX2 ! + ! D1 D(13,1,2,3) 60.8724 estimate D2E/DX2 ! + ! D2 D(14,1,2,3) 179.2115 estimate D2E/DX2 ! + ! D3 D(15,1,2,3) -62.5022 estimate D2E/DX2 ! + ! D4 D(1,2,3,4) -179.2674 estimate D2E/DX2 ! + ! D5 D(1,2,3,12) 0.6199 estimate D2E/DX2 ! + ! D6 D(2,3,4,5) 178.944 estimate D2E/DX2 ! + ! D7 D(2,3,4,16) -0.3749 estimate D2E/DX2 ! + ! D8 D(12,3,4,5) -0.9531 estimate D2E/DX2 ! + ! D9 D(12,3,4,16) 179.7279 estimate D2E/DX2 ! + ! D10 D(2,3,12,8) -179.4458 estimate D2E/DX2 ! + ! D11 D(2,3,12,23) -1.3321 estimate D2E/DX2 ! + ! D12 D(4,3,12,8) 0.4394 estimate D2E/DX2 ! + ! D13 D(4,3,12,23) 178.5532 estimate D2E/DX2 ! + ! D14 D(3,4,5,6) -179.459 estimate D2E/DX2 ! + ! D15 D(3,4,5,7) 0.4404 estimate D2E/DX2 ! + ! D16 D(16,4,5,6) -0.1416 estimate D2E/DX2 ! + ! D17 D(16,4,5,7) 179.7578 estimate D2E/DX2 ! + ! D18 D(4,5,6,17) -115.6162 estimate D2E/DX2 ! + ! D19 D(4,5,6,18) 4.8201 estimate D2E/DX2 ! + ! D20 D(4,5,6,19) 125.3969 estimate D2E/DX2 ! + ! D21 D(7,5,6,17) 64.4824 estimate D2E/DX2 ! + ! D22 D(7,5,6,18) -175.0813 estimate D2E/DX2 ! + ! D23 D(7,5,6,19) -54.5044 estimate D2E/DX2 ! + ! D24 D(4,5,7,8) 0.5982 estimate D2E/DX2 ! + ! D25 D(4,5,7,20) -178.1631 estimate D2E/DX2 ! + ! D26 D(6,5,7,8) -179.5008 estimate D2E/DX2 ! + ! D27 D(6,5,7,20) 1.738 estimate D2E/DX2 ! + ! D28 D(5,7,8,9) -176.6329 estimate D2E/DX2 ! + ! D29 D(5,7,8,12) -1.0878 estimate D2E/DX2 ! + ! D30 D(20,7,8,9) 2.12 estimate D2E/DX2 ! + ! D31 D(20,7,8,12) 177.6651 estimate D2E/DX2 ! + ! D32 D(7,8,9,10) -155.3203 estimate D2E/DX2 ! + ! D33 D(7,8,9,11) 25.6241 estimate D2E/DX2 ! + ! D34 D(12,8,9,10) 29.3888 estimate D2E/DX2 ! + ! D35 D(12,8,9,11) -149.6668 estimate D2E/DX2 ! + ! D36 D(7,8,12,3) 0.5361 estimate D2E/DX2 ! + ! D37 D(7,8,12,23) -177.575 estimate D2E/DX2 ! + ! D38 D(9,8,12,3) 175.6452 estimate D2E/DX2 ! + ! D39 D(9,8,12,23) -2.4659 estimate D2E/DX2 ! + ! D40 D(8,9,10,21) 178.8665 estimate D2E/DX2 ! + ! D41 D(8,9,10,22) 9.4917 estimate D2E/DX2 ! + ! D42 D(11,9,10,21) -2.1355 estimate D2E/DX2 ! + ! D43 D(11,9,10,22) -171.5103 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 113 maximum allowed number of steps= 138. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.304400 -2.382500 -0.734000 + 2 8 0 -2.275200 -0.965100 -0.826100 + 3 6 0 -1.194000 -0.297100 -0.457600 + 4 6 0 -1.269600 1.099900 -0.571300 + 5 7 0 -0.259100 1.887000 -0.214500 + 6 6 0 -0.371500 3.323900 -0.332600 + 7 6 0 0.874400 1.368100 0.260000 + 8 6 0 1.037800 -0.004300 0.383800 + 9 6 0 2.345400 -0.452900 1.011500 + 10 7 0 2.763100 -1.688600 0.694300 + 11 8 0 2.924700 0.294900 1.760400 + 12 6 0 -0.000400 -0.853500 0.030400 + 13 1 0 -2.169600 -2.714800 0.297600 + 14 1 0 -3.294600 -2.671600 -1.079500 + 15 1 0 -1.549400 -2.836200 -1.380000 + 16 1 0 -2.177300 1.545800 -0.948600 + 17 1 0 0.348500 3.695600 -1.063100 + 18 1 0 -1.372700 3.606000 -0.648800 + 19 1 0 -0.155100 3.794100 0.627000 + 20 1 0 1.667500 2.033200 0.570100 + 21 1 0 3.639100 -1.997000 1.088400 + 22 1 0 2.343400 -2.255900 -0.020100 + 23 1 0 0.094800 -1.920000 0.156600 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.420689 0.000000 + 3 C 2.378714 1.323257 0.000000 + 4 C 3.636536 2.310926 1.403657 0.000000 + 5 N 4.762537 3.545869 2.388185 1.329640 0.000000 + 6 C 6.038230 4.718383 3.715343 2.410340 1.446120 + 7 C 5.015955 4.067360 2.750658 2.315108 1.333878 + 8 C 4.251542 3.655539 2.403043 2.730489 2.370006 + 9 C 5.328299 4.998907 3.835346 4.240833 3.709667 + 10 N 5.310470 5.312206 4.349918 5.063610 4.769122 + 11 O 6.382318 5.942772 4.715260 4.865902 4.070822 + 12 C 2.868896 2.433262 1.404424 2.405968 2.763556 + 13 H 1.092151 2.082139 2.714295 4.014589 5.008874 + 14 H 1.087863 2.003879 3.230717 4.310813 5.544666 + 15 H 1.092330 2.081972 2.724731 4.028048 5.033079 + 16 H 3.936210 2.515792 2.145749 1.079399 2.082021 + 17 H 6.639991 5.353699 4.322915 3.098027 2.088141 + 18 H 6.061143 4.662713 3.911864 2.509417 2.093725 + 19 H 6.679985 5.408910 4.358163 3.152261 2.087096 + 20 H 6.080713 5.146267 3.830750 3.286396 2.085368 + 21 H 6.228559 6.301513 5.351507 6.036616 5.654995 + 22 H 4.704012 4.862846 4.067125 4.961752 4.896368 + 23 H 2.600622 2.737596 2.161493 3.392819 3.841381 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.393448 0.000000 + 8 C 3.684599 1.387627 0.000000 + 9 C 4.842765 2.458584 1.518245 0.000000 + 10 N 6.000450 3.619284 2.431036 1.342402 0.000000 + 11 O 4.941703 2.758023 2.354770 1.206501 2.257644 + 12 C 4.209531 2.398645 1.387044 2.574066 2.962277 + 13 H 6.332157 5.092880 4.200197 5.100105 5.053908 + 14 H 6.711810 5.957684 5.293905 6.411280 6.388144 + 15 H 6.358563 5.122553 4.221878 5.154499 4.921114 + 16 H 2.608066 3.287121 3.809851 5.318986 6.129275 + 17 H 1.090959 2.728447 4.032110 5.049914 6.156976 + 18 H 1.087182 3.299026 4.462179 5.749394 6.851390 + 19 H 1.090298 2.660834 3.988734 4.943415 6.211314 + 20 H 2.576489 1.080522 2.140709 2.614398 3.881696 + 21 H 6.812938 4.433251 3.351727 2.015891 1.008861 + 22 H 6.213092 3.920433 2.633900 2.077261 1.004164 + 23 H 5.287271 3.380839 2.147272 2.819297 2.731756 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.587190 0.000000 + 13 H 6.095078 2.870760 0.000000 + 14 H 7.452842 3.922897 1.778734 0.000000 + 15 H 6.299482 2.884394 1.792687 1.778515 0.000000 + 16 H 5.910485 3.384372 4.439120 4.364855 4.447728 + 17 H 5.116026 4.691672 7.020368 7.335781 6.809322 + 18 H 5.935931 4.715046 6.440748 6.579321 6.485971 + 19 H 4.797308 4.688289 6.821473 7.387414 7.066329 + 20 H 2.453376 3.377307 6.110736 7.034114 6.153242 + 21 H 2.492941 3.958903 5.906064 7.295963 5.806702 + 22 H 3.164596 2.731790 4.547383 5.751711 4.164129 + 23 H 3.935262 1.078152 2.403975 3.685224 2.429806 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.318797 0.000000 + 18 H 2.231969 1.772626 0.000000 + 19 H 3.409789 1.766282 1.773583 0.000000 + 20 H 4.162511 2.677812 3.633488 2.534931 0.000000 + 21 H 7.108538 6.918287 7.715544 6.938709 4.516454 + 22 H 5.979278 6.363005 6.968969 6.577518 4.381958 + 23 H 4.289018 5.752130 5.773985 5.738873 4.274594 + 21 22 23 + 21 H 0.000000 + 22 H 1.724714 0.000000 + 23 H 3.665548 2.280406 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.802888 -2.221964 -0.129468 + 2 8 0 2.682249 -0.808082 -0.060609 + 3 6 0 1.485969 -0.244502 -0.012650 + 4 6 0 1.472074 1.158186 0.037602 + 5 7 0 0.334777 1.846364 0.067768 + 6 6 0 0.352949 3.291820 0.107620 + 7 6 0 -0.842138 1.218638 0.059867 + 8 6 0 -0.915393 -0.166783 0.032477 + 9 6 0 -2.316263 -0.745696 -0.054066 + 10 7 0 -2.474080 -1.991725 0.419798 + 11 8 0 -3.196097 -0.083890 -0.547576 + 12 6 0 0.251859 -0.914854 -0.009960 + 13 1 0 2.326984 -2.616256 -1.029936 + 14 1 0 3.872382 -2.416392 -0.172207 + 15 1 0 2.384170 -2.698164 0.759966 + 16 1 0 2.410816 1.690966 0.040858 + 17 1 0 -0.076520 3.644533 1.046417 + 18 1 0 1.370343 3.665495 0.022527 + 19 1 0 -0.244100 3.694087 -0.711199 + 20 1 0 -1.750127 1.804349 0.054733 + 21 1 0 -3.402096 -2.386032 0.386481 + 22 1 0 -1.770859 -2.487768 0.937260 + 23 1 0 0.213241 -1.990589 -0.070913 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1236520 0.7635092 0.4647609 + General basis read from cards: (5D, 7F) + ====================================================================================================== + Pseudopotential Parameters + ====================================================================================================== + Center Atomic Valence Angular Power + Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient + ====================================================================================================== + 1 6 + No pseudopotential on this center. + 2 8 + No pseudopotential on this center. + 3 6 + No pseudopotential on this center. + 4 6 + No pseudopotential on this center. + 5 7 + No pseudopotential on this center. + 6 6 + No pseudopotential on this center. + 7 6 + No pseudopotential on this center. + 8 6 + No pseudopotential on this center. + 9 6 + No pseudopotential on this center. + 10 7 + No pseudopotential on this center. + 11 8 + No pseudopotential on this center. + 12 6 + No pseudopotential on this center. + 13 1 + No pseudopotential on this center. + 14 1 + No pseudopotential on this center. + 15 1 + No pseudopotential on this center. + 16 1 + No pseudopotential on this center. + 17 1 + No pseudopotential on this center. + 18 1 + No pseudopotential on this center. + 19 1 + No pseudopotential on this center. + 20 1 + No pseudopotential on this center. + 21 1 + No pseudopotential on this center. + 22 1 + No pseudopotential on this center. + 23 1 + No pseudopotential on this center. + ====================================================================================================== + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 699.5448129333 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 699.5241143349 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 699.5250774503 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9948 LenP2D= 22519. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.76D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10761708. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 11. + Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1188 512. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 7. + Iteration 1 A^-1*A deviation from orthogonality is 7.66D-13 for 720 655. + Error on total polarization charges = 0.03326 + SCF Done: E(UPBE1PBE) = -570.388691833 A.U. after 20 cycles + NFock= 20 Conv=0.43D-08 -V/T= 2.0096 + = 0.0000 = 0.0000 = 0.5000 = 0.7649 S= 0.5074 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.60 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7649, after 0.7501 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.25184 -19.17558 -14.44903 -14.40530 -10.33011 + Alpha occ. eigenvalues -- -10.29752 -10.27651 -10.26584 -10.25899 -10.24316 + Alpha occ. eigenvalues -- -10.23519 -10.21509 -1.09754 -1.05998 -1.02011 + Alpha occ. eigenvalues -- -0.91936 -0.83694 -0.79424 -0.73453 -0.72637 + Alpha occ. eigenvalues -- -0.67746 -0.62667 -0.60215 -0.56770 -0.54379 + Alpha occ. eigenvalues -- -0.52499 -0.51550 -0.49647 -0.48591 -0.47842 + Alpha occ. eigenvalues -- -0.47071 -0.44410 -0.43585 -0.43073 -0.40620 + Alpha occ. eigenvalues -- -0.39833 -0.39573 -0.38040 -0.35436 -0.34481 + Alpha occ. eigenvalues -- -0.30658 -0.28666 -0.27202 -0.24867 -0.11399 + Alpha virt. eigenvalues -- -0.02218 0.02666 0.04630 0.04797 0.05338 + Alpha virt. eigenvalues -- 0.06807 0.07604 0.07784 0.08838 0.09092 + Alpha virt. eigenvalues -- 0.10217 0.10525 0.11427 0.11902 0.12368 + Alpha virt. eigenvalues -- 0.12921 0.14238 0.14411 0.15401 0.15634 + Alpha virt. eigenvalues -- 0.16613 0.16942 0.17268 0.18248 0.19473 + Alpha virt. eigenvalues -- 0.19598 0.20062 0.20205 0.21588 0.21650 + Alpha virt. eigenvalues -- 0.22261 0.22928 0.23574 0.24282 0.25024 + Alpha virt. eigenvalues -- 0.25431 0.26728 0.27033 0.27709 0.28230 + Alpha virt. eigenvalues -- 0.29232 0.29708 0.30596 0.31283 0.31862 + Alpha virt. eigenvalues -- 0.32592 0.33219 0.33464 0.33857 0.34554 + Alpha virt. eigenvalues -- 0.34800 0.35090 0.35457 0.35646 0.36304 + Alpha virt. eigenvalues -- 0.36779 0.37425 0.37859 0.38083 0.38547 + Alpha virt. eigenvalues -- 0.38768 0.39071 0.39798 0.40328 0.40810 + Alpha virt. eigenvalues -- 0.41156 0.41869 0.43087 0.43253 0.43645 + Alpha virt. eigenvalues -- 0.43952 0.44520 0.44983 0.45797 0.46456 + Alpha virt. eigenvalues -- 0.46665 0.47099 0.47919 0.48243 0.48505 + Alpha virt. eigenvalues -- 0.49268 0.49673 0.50063 0.50358 0.50637 + Alpha virt. eigenvalues -- 0.51145 0.52090 0.52429 0.52996 0.53274 + Alpha virt. eigenvalues -- 0.54041 0.54100 0.54818 0.55630 0.56916 + Alpha virt. eigenvalues -- 0.56978 0.57766 0.58522 0.59328 0.59853 + Alpha virt. eigenvalues -- 0.60948 0.62011 0.62838 0.63631 0.64419 + Alpha virt. eigenvalues -- 0.64675 0.65154 0.65307 0.66621 0.67687 + Alpha virt. eigenvalues -- 0.68405 0.69843 0.70177 0.70656 0.72080 + Alpha virt. eigenvalues -- 0.72379 0.72801 0.73732 0.74320 0.74882 + Alpha virt. eigenvalues -- 0.75992 0.76725 0.77455 0.78835 0.79716 + Alpha virt. eigenvalues -- 0.80636 0.82032 0.82382 0.83446 0.83545 + Alpha virt. eigenvalues -- 0.85274 0.86203 0.87441 0.87957 0.88700 + Alpha virt. eigenvalues -- 0.90895 0.92917 0.94214 0.95768 0.97096 + Alpha virt. eigenvalues -- 0.98979 0.99162 1.01125 1.01650 1.01980 + Alpha virt. eigenvalues -- 1.03198 1.05074 1.05482 1.05908 1.06932 + Alpha virt. eigenvalues -- 1.08808 1.09491 1.09618 1.12002 1.12711 + Alpha virt. eigenvalues -- 1.14665 1.15167 1.16399 1.17557 1.19928 + Alpha virt. eigenvalues -- 1.20334 1.22303 1.23269 1.24172 1.27913 + Alpha virt. eigenvalues -- 1.28992 1.30173 1.32098 1.32637 1.33756 + Alpha virt. eigenvalues -- 1.34835 1.37303 1.37948 1.38717 1.39476 + Alpha virt. eigenvalues -- 1.41627 1.43132 1.44388 1.49430 1.52717 + Alpha virt. eigenvalues -- 1.55038 1.55787 1.56404 1.59208 1.59553 + Alpha virt. eigenvalues -- 1.62115 1.62879 1.63686 1.64992 1.66125 + Alpha virt. eigenvalues -- 1.68086 1.69320 1.70174 1.70445 1.70697 + Alpha virt. eigenvalues -- 1.73463 1.74342 1.74865 1.76841 1.79023 + Alpha virt. eigenvalues -- 1.79726 1.80901 1.82846 1.85514 1.88458 + Alpha virt. eigenvalues -- 1.88956 1.91000 1.91765 1.93398 1.94858 + Alpha virt. eigenvalues -- 1.96657 1.97781 1.98411 1.99897 2.01376 + Alpha virt. eigenvalues -- 2.01469 2.02551 2.03244 2.04289 2.06038 + Alpha virt. eigenvalues -- 2.06580 2.08731 2.08784 2.10151 2.10400 + Alpha virt. eigenvalues -- 2.13358 2.13889 2.15985 2.17571 2.18975 + Alpha virt. eigenvalues -- 2.21571 2.22266 2.24567 2.25779 2.27856 + Alpha virt. eigenvalues -- 2.28198 2.31984 2.35247 2.36472 2.36517 + Alpha virt. eigenvalues -- 2.39220 2.42047 2.44542 2.45857 2.47152 + Alpha virt. eigenvalues -- 2.48478 2.50341 2.51397 2.52327 2.54234 + Alpha virt. eigenvalues -- 2.59449 2.59581 2.62650 2.64475 2.66904 + Alpha virt. eigenvalues -- 2.72459 2.74285 2.76902 2.79704 2.80681 + Alpha virt. eigenvalues -- 2.81571 2.86704 2.88584 2.91983 2.95540 + Alpha virt. eigenvalues -- 2.97847 2.98679 2.99882 3.01555 3.03992 + Alpha virt. eigenvalues -- 3.08178 3.09468 3.12637 3.15326 3.16909 + Alpha virt. eigenvalues -- 3.18238 3.19905 3.22607 3.26119 3.27599 + Alpha virt. eigenvalues -- 3.28963 3.35418 3.45025 3.54302 3.61087 + Alpha virt. eigenvalues -- 3.67619 3.70509 3.86835 3.88834 + Beta occ. eigenvalues -- -19.25222 -19.17473 -14.44278 -14.40525 -10.32990 + Beta occ. eigenvalues -- -10.29975 -10.27648 -10.26598 -10.25938 -10.23697 + Beta occ. eigenvalues -- -10.23431 -10.20887 -1.09821 -1.05859 -1.01002 + Beta occ. eigenvalues -- -0.91883 -0.83083 -0.78883 -0.73156 -0.72304 + Beta occ. eigenvalues -- -0.67153 -0.62047 -0.60123 -0.56676 -0.54180 + Beta occ. eigenvalues -- -0.52203 -0.51322 -0.48837 -0.48297 -0.47085 + Beta occ. eigenvalues -- -0.46671 -0.44159 -0.43342 -0.42789 -0.40526 + Beta occ. eigenvalues -- -0.39652 -0.38768 -0.37828 -0.34956 -0.34314 + Beta occ. eigenvalues -- -0.28523 -0.27930 -0.26725 -0.22990 + Beta virt. eigenvalues -- -0.02039 -0.01662 0.02843 0.04748 0.04891 + Beta virt. eigenvalues -- 0.06119 0.06917 0.07715 0.07950 0.09035 + Beta virt. eigenvalues -- 0.09320 0.10362 0.10672 0.11595 0.12059 + Beta virt. eigenvalues -- 0.12926 0.13247 0.14415 0.14574 0.15556 + Beta virt. eigenvalues -- 0.16318 0.16766 0.17166 0.18016 0.18607 + Beta virt. eigenvalues -- 0.19720 0.19905 0.20190 0.20457 0.21779 + Beta virt. eigenvalues -- 0.21824 0.22460 0.23171 0.23788 0.24399 + Beta virt. eigenvalues -- 0.25143 0.25635 0.26924 0.27373 0.28065 + Beta virt. eigenvalues -- 0.28633 0.29431 0.29948 0.30820 0.31519 + Beta virt. eigenvalues -- 0.32195 0.32818 0.33486 0.33646 0.34193 + Beta virt. eigenvalues -- 0.34685 0.35068 0.35315 0.35699 0.35823 + Beta virt. eigenvalues -- 0.36457 0.36935 0.37843 0.38062 0.38298 + Beta virt. eigenvalues -- 0.38831 0.38896 0.39332 0.40034 0.40562 + Beta virt. eigenvalues -- 0.40956 0.41424 0.42105 0.43296 0.43549 + Beta virt. eigenvalues -- 0.43832 0.44139 0.44670 0.45216 0.46061 + Beta virt. eigenvalues -- 0.46563 0.46838 0.47379 0.48113 0.48435 + Beta virt. eigenvalues -- 0.48659 0.49487 0.49796 0.50256 0.50662 + Beta virt. eigenvalues -- 0.50925 0.51489 0.52387 0.52607 0.53268 + Beta virt. eigenvalues -- 0.53447 0.54205 0.54347 0.55080 0.55752 + Beta virt. eigenvalues -- 0.57139 0.57182 0.57933 0.58683 0.59620 + Beta virt. eigenvalues -- 0.60041 0.61258 0.62269 0.63073 0.63912 + Beta virt. eigenvalues -- 0.64646 0.64867 0.65393 0.65570 0.66846 + Beta virt. eigenvalues -- 0.67806 0.68672 0.70029 0.70464 0.70899 + Beta virt. eigenvalues -- 0.72365 0.72535 0.73072 0.74019 0.74655 + Beta virt. eigenvalues -- 0.75014 0.76217 0.76854 0.77636 0.78998 + Beta virt. eigenvalues -- 0.79901 0.80856 0.82154 0.82614 0.83626 + Beta virt. eigenvalues -- 0.83812 0.85427 0.86596 0.87704 0.88443 + Beta virt. eigenvalues -- 0.88962 0.91022 0.93077 0.94606 0.95887 + Beta virt. eigenvalues -- 0.97358 0.99204 0.99289 1.01241 1.01789 + Beta virt. eigenvalues -- 1.02161 1.03373 1.05397 1.05681 1.06147 + Beta virt. eigenvalues -- 1.07864 1.09024 1.09746 1.10250 1.12259 + Beta virt. eigenvalues -- 1.13070 1.15303 1.15387 1.17298 1.17877 + Beta virt. eigenvalues -- 1.20290 1.20530 1.22583 1.23566 1.24343 + Beta virt. eigenvalues -- 1.28153 1.29309 1.30397 1.32403 1.32994 + Beta virt. eigenvalues -- 1.34150 1.35023 1.38112 1.38599 1.38868 + Beta virt. eigenvalues -- 1.39657 1.41842 1.43442 1.44658 1.49590 + Beta virt. eigenvalues -- 1.52806 1.55227 1.55976 1.56834 1.59641 + Beta virt. eigenvalues -- 1.60292 1.62519 1.63224 1.64118 1.65461 + Beta virt. eigenvalues -- 1.66548 1.68310 1.69514 1.70446 1.70587 + Beta virt. eigenvalues -- 1.70936 1.73617 1.74627 1.75209 1.77231 + Beta virt. eigenvalues -- 1.79189 1.79934 1.81187 1.83140 1.85849 + Beta virt. eigenvalues -- 1.88617 1.89135 1.91183 1.91964 1.93577 + Beta virt. eigenvalues -- 1.95118 1.96906 1.98241 1.98588 2.00237 + Beta virt. eigenvalues -- 2.01623 2.01714 2.02757 2.03494 2.04476 + Beta virt. eigenvalues -- 2.06203 2.07130 2.08898 2.09277 2.10292 + Beta virt. eigenvalues -- 2.10687 2.13492 2.13976 2.16251 2.17764 + Beta virt. eigenvalues -- 2.19448 2.21862 2.22584 2.24850 2.25993 + Beta virt. eigenvalues -- 2.28083 2.28805 2.32322 2.36049 2.36605 + Beta virt. eigenvalues -- 2.37091 2.39674 2.42951 2.44657 2.46094 + Beta virt. eigenvalues -- 2.47493 2.49222 2.50420 2.52178 2.52660 + Beta virt. eigenvalues -- 2.54728 2.59519 2.59910 2.62936 2.64704 + Beta virt. eigenvalues -- 2.67027 2.72637 2.74410 2.77195 2.80358 + Beta virt. eigenvalues -- 2.80887 2.82045 2.88170 2.88935 2.92397 + Beta virt. eigenvalues -- 2.95910 2.98189 2.98663 3.00435 3.01851 + Beta virt. eigenvalues -- 3.03971 3.08291 3.09635 3.12693 3.15635 + Beta virt. eigenvalues -- 3.17223 3.18307 3.19852 3.22882 3.26812 + Beta virt. eigenvalues -- 3.27910 3.29219 3.35452 3.45259 3.54390 + Beta virt. eigenvalues -- 3.61174 3.67656 3.70570 3.86942 3.88913 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.166285 0.124158 0.057792 -0.001907 0.001705 0.000008 + 2 O 0.124158 9.185787 -0.368250 -0.061219 0.046144 0.004146 + 3 C 0.057792 -0.368250 8.527267 -0.770448 -0.222090 -0.092197 + 4 C -0.001907 -0.061219 -0.770448 7.253756 0.184338 -0.268090 + 5 N 0.001705 0.046144 -0.222090 0.184338 8.324019 0.518509 + 6 C 0.000008 0.004146 -0.092197 -0.268090 0.518509 4.477620 + 7 C 0.001773 0.027711 -0.140205 -0.403123 -0.069020 -0.177770 + 8 C 0.011800 -0.030360 0.249502 -0.457422 -0.528876 -0.044283 + 9 C -0.001935 -0.009054 0.049149 0.047628 0.080932 -0.000734 + 10 N -0.000125 0.002312 -0.002288 0.000810 0.001288 -0.000032 + 11 O 0.000082 0.000845 -0.006753 0.001800 0.012359 -0.000150 + 12 C -0.016722 0.251359 -0.767964 0.024236 0.252011 -0.025024 + 13 H 0.258763 0.067677 -0.007257 0.002369 -0.000513 0.000003 + 14 H 0.438104 -0.154050 0.037633 0.004639 -0.000361 0.000025 + 15 H 0.256135 0.075283 -0.011623 0.003360 -0.000574 -0.000005 + 16 H -0.006802 0.040935 -0.487432 0.104606 -0.516822 0.033319 + 17 H 0.000004 0.000244 0.004787 0.006639 0.021690 0.237971 + 18 H -0.000047 -0.000971 0.013682 0.066017 0.102223 0.234181 + 19 H 0.000004 0.000243 0.005020 0.002207 0.007192 0.238463 + 20 H 0.000288 -0.002638 0.051487 0.038234 -0.272794 0.009611 + 21 H -0.000004 -0.000108 0.000689 -0.000023 0.000001 0.000003 + 22 H -0.000094 -0.000738 -0.004918 -0.000386 -0.000356 0.000007 + 23 H 0.001024 -0.205682 -0.279569 0.003333 -0.051959 0.004260 + 7 8 9 10 11 12 + 1 C 0.001773 0.011800 -0.001935 -0.000125 0.000082 -0.016722 + 2 O 0.027711 -0.030360 -0.009054 0.002312 0.000845 0.251359 + 3 C -0.140205 0.249502 0.049149 -0.002288 -0.006753 -0.767964 + 4 C -0.403123 -0.457422 0.047628 0.000810 0.001800 0.024236 + 5 N -0.069020 -0.528876 0.080932 0.001288 0.012359 0.252011 + 6 C -0.177770 -0.044283 -0.000734 -0.000032 -0.000150 -0.025024 + 7 C 6.985508 -0.661340 -0.141701 0.001715 -0.076223 -0.221286 + 8 C -0.661340 10.255798 -1.202882 0.150981 0.050407 -0.305125 + 9 C -0.141701 -1.202882 6.899623 -0.212550 0.041652 -0.266632 + 10 N 0.001715 0.150981 -0.212550 6.327131 0.063081 0.054071 + 11 O -0.076223 0.050407 0.041652 0.063081 8.596875 -0.008105 + 12 C -0.221286 -0.305125 -0.266632 0.054071 -0.008105 7.597466 + 13 H -0.000370 0.001660 -0.000501 -0.000350 0.000005 -0.004751 + 14 H -0.000156 0.000749 0.000203 -0.000007 -0.000008 0.033517 + 15 H -0.000160 -0.000140 -0.000373 0.000138 0.000004 0.007624 + 16 H 0.115070 0.173265 -0.001919 -0.000034 -0.000245 -0.007956 + 17 H 0.063093 0.002584 0.000521 -0.000030 0.000030 -0.002502 + 18 H -0.011968 0.008830 0.000009 -0.000004 0.000019 0.003137 + 19 H 0.062838 0.010047 -0.000858 0.000006 0.000219 -0.002992 + 20 H 0.109032 -0.328188 -0.046216 0.003084 0.072442 0.011180 + 21 H -0.000686 0.017823 -0.006502 0.332019 -0.038180 0.013469 + 22 H -0.003307 -0.054872 0.040640 0.323449 -0.014060 0.003573 + 23 H 0.075327 -0.078580 -0.068894 -0.056296 -0.011279 -0.784449 + 13 14 15 16 17 18 + 1 C 0.258763 0.438104 0.256135 -0.006802 0.000004 -0.000047 + 2 O 0.067677 -0.154050 0.075283 0.040935 0.000244 -0.000971 + 3 C -0.007257 0.037633 -0.011623 -0.487432 0.004787 0.013682 + 4 C 0.002369 0.004639 0.003360 0.104606 0.006639 0.066017 + 5 N -0.000513 -0.000361 -0.000574 -0.516822 0.021690 0.102223 + 6 C 0.000003 0.000025 -0.000005 0.033319 0.237971 0.234181 + 7 C -0.000370 -0.000156 -0.000160 0.115070 0.063093 -0.011968 + 8 C 0.001660 0.000749 -0.000140 0.173265 0.002584 0.008830 + 9 C -0.000501 0.000203 -0.000373 -0.001919 0.000521 0.000009 + 10 N -0.000350 -0.000007 0.000138 -0.000034 -0.000030 -0.000004 + 11 O 0.000005 -0.000008 0.000004 -0.000245 0.000030 0.000019 + 12 C -0.004751 0.033517 0.007624 -0.007956 -0.002502 0.003137 + 13 H 0.594792 -0.121255 0.001880 0.001507 0.000000 -0.000002 + 14 H -0.121255 1.289061 -0.123457 -0.000510 0.000000 0.000002 + 15 H 0.001880 -0.123457 0.608755 0.001622 0.000000 -0.000004 + 16 H 0.001507 -0.000510 0.001622 1.737712 0.012580 -0.022774 + 17 H 0.000000 0.000000 0.000000 0.012580 0.648784 -0.014383 + 18 H -0.000002 0.000002 -0.000004 -0.022774 -0.014383 0.736415 + 19 H 0.000000 0.000000 0.000001 0.014249 -0.041125 -0.021221 + 20 H 0.000032 0.000002 0.000040 0.023656 -0.006451 0.003994 + 21 H -0.000003 -0.000001 -0.000000 -0.000000 0.000000 -0.000000 + 22 H -0.000028 0.000026 -0.000137 0.000020 0.000005 0.000001 + 23 H 0.007742 0.037260 -0.006517 0.019062 0.000047 -0.000199 + 19 20 21 22 23 + 1 C 0.000004 0.000288 -0.000004 -0.000094 0.001024 + 2 O 0.000243 -0.002638 -0.000108 -0.000738 -0.205682 + 3 C 0.005020 0.051487 0.000689 -0.004918 -0.279569 + 4 C 0.002207 0.038234 -0.000023 -0.000386 0.003333 + 5 N 0.007192 -0.272794 0.000001 -0.000356 -0.051959 + 6 C 0.238463 0.009611 0.000003 0.000007 0.004260 + 7 C 0.062838 0.109032 -0.000686 -0.003307 0.075327 + 8 C 0.010047 -0.328188 0.017823 -0.054872 -0.078580 + 9 C -0.000858 -0.046216 -0.006502 0.040640 -0.068894 + 10 N 0.000006 0.003084 0.332019 0.323449 -0.056296 + 11 O 0.000219 0.072442 -0.038180 -0.014060 -0.011279 + 12 C -0.002992 0.011180 0.013469 0.003573 -0.784449 + 13 H 0.000000 0.000032 -0.000003 -0.000028 0.007742 + 14 H 0.000000 0.000002 -0.000001 0.000026 0.037260 + 15 H 0.000001 0.000040 -0.000000 -0.000137 -0.006517 + 16 H 0.014249 0.023656 -0.000000 0.000020 0.019062 + 17 H -0.041125 -0.006451 0.000000 0.000005 0.000047 + 18 H -0.021221 0.003994 -0.000000 0.000001 -0.000199 + 19 H 0.629703 0.004935 0.000000 -0.000003 0.000086 + 20 H 0.004935 1.253777 -0.001100 0.002088 0.005390 + 21 H 0.000000 -0.001100 0.920320 -0.285608 0.000319 + 22 H -0.000003 0.002088 -0.285608 1.073305 0.026398 + 23 H 0.000086 0.005390 0.000319 0.026398 1.718268 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.000202 -0.001037 -0.001113 0.003137 -0.000361 0.000012 + 2 O -0.001037 0.005173 -0.015683 0.015777 -0.005298 -0.000031 + 3 C -0.001113 -0.015683 -0.254162 -0.034808 0.043208 0.002234 + 4 C 0.003137 0.015777 -0.034808 0.641165 -0.091698 0.015490 + 5 N -0.000361 -0.005298 0.043208 -0.091698 0.174355 -0.039125 + 6 C 0.000012 -0.000031 0.002234 0.015490 -0.039125 -0.036094 + 7 C -0.000696 -0.000796 0.038097 -0.008504 -0.023743 0.016103 + 8 C -0.000831 -0.002237 -0.012454 0.034313 0.018634 0.001940 + 9 C -0.000253 0.001856 -0.017922 0.001813 -0.006988 -0.000452 + 10 N 0.000029 -0.000549 0.002946 -0.000856 0.000411 0.000007 + 11 O 0.000030 -0.000238 0.003344 -0.001187 0.000795 0.000065 + 12 C -0.001748 0.019585 -0.028053 -0.034682 0.015766 -0.001530 + 13 H 0.001052 0.000245 0.001910 0.000481 0.000047 0.000001 + 14 H 0.000958 -0.002340 0.002299 -0.000432 0.000024 0.000000 + 15 H -0.000429 0.003804 -0.001402 0.000779 0.000078 0.000001 + 16 H 0.000710 0.004071 0.022176 0.054624 0.038748 -0.001978 + 17 H 0.000001 0.000036 -0.000223 0.001600 -0.004272 0.000456 + 18 H -0.000002 -0.000087 0.000021 -0.003261 0.003212 0.004039 + 19 H -0.000000 0.000034 -0.000568 -0.000045 0.001471 0.002380 + 20 H 0.000023 0.000474 -0.011604 -0.004531 0.046035 0.003541 + 21 H -0.000002 0.000036 -0.000240 0.000048 -0.000009 -0.000001 + 22 H 0.000000 -0.000050 -0.000136 -0.000001 0.000071 0.000000 + 23 H -0.000255 -0.021473 0.000602 -0.016381 -0.003703 0.000082 + 7 8 9 10 11 12 + 1 C -0.000696 -0.000831 -0.000253 0.000029 0.000030 -0.001748 + 2 O -0.000796 -0.002237 0.001856 -0.000549 -0.000238 0.019585 + 3 C 0.038097 -0.012454 -0.017922 0.002946 0.003344 -0.028053 + 4 C -0.008504 0.034313 0.001813 -0.000856 -0.001187 -0.034682 + 5 N -0.023743 0.018634 -0.006988 0.000411 0.000795 0.015766 + 6 C 0.016103 0.001940 -0.000452 0.000007 0.000065 -0.001530 + 7 C 0.017615 -0.021942 0.011531 0.000230 -0.007392 0.019294 + 8 C -0.021942 0.195215 -0.106900 0.046784 0.031666 -0.094380 + 9 C 0.011531 -0.106900 0.385453 -0.160229 -0.127146 0.016972 + 10 N 0.000230 0.046784 -0.160229 0.094065 0.043612 -0.000008 + 11 O -0.007392 0.031666 -0.127146 0.043612 0.092538 -0.010826 + 12 C 0.019294 -0.094380 0.016972 -0.000008 -0.010826 0.695906 + 13 H 0.000020 -0.000491 0.000091 -0.000012 -0.000022 -0.001471 + 14 H -0.000003 0.000135 -0.000021 0.000004 0.000001 -0.000220 + 15 H -0.000006 -0.000392 -0.000223 0.000115 0.000020 0.000840 + 16 H -0.006252 -0.013589 -0.000042 0.000007 0.000014 -0.010048 + 17 H 0.002935 -0.000448 0.000046 0.000009 -0.000054 -0.000221 + 18 H -0.002152 -0.000072 -0.000055 0.000001 0.000027 -0.000172 + 19 H 0.000247 -0.000812 0.000306 -0.000018 -0.000080 0.000296 + 20 H -0.008929 0.010142 -0.021941 0.003045 0.013192 -0.008175 + 21 H -0.000143 -0.006770 0.024802 -0.017991 -0.006819 -0.000023 + 22 H -0.000020 -0.008817 0.022331 -0.015890 -0.005362 0.000940 + 23 H -0.003039 -0.029079 -0.015278 0.002114 0.000468 -0.023025 + 13 14 15 16 17 18 + 1 C 0.001052 0.000958 -0.000429 0.000710 0.000001 -0.000002 + 2 O 0.000245 -0.002340 0.003804 0.004071 0.000036 -0.000087 + 3 C 0.001910 0.002299 -0.001402 0.022176 -0.000223 0.000021 + 4 C 0.000481 -0.000432 0.000779 0.054624 0.001600 -0.003261 + 5 N 0.000047 0.000024 0.000078 0.038748 -0.004272 0.003212 + 6 C 0.000001 0.000000 0.000001 -0.001978 0.000456 0.004039 + 7 C 0.000020 -0.000003 -0.000006 -0.006252 0.002935 -0.002152 + 8 C -0.000491 0.000135 -0.000392 -0.013589 -0.000448 -0.000072 + 9 C 0.000091 -0.000021 -0.000223 -0.000042 0.000046 -0.000055 + 10 N -0.000012 0.000004 0.000115 0.000007 0.000009 0.000001 + 11 O -0.000022 0.000001 0.000020 0.000014 -0.000054 0.000027 + 12 C -0.001471 -0.000220 0.000840 -0.010048 -0.000221 -0.000172 + 13 H 0.001954 0.000312 -0.002556 -0.000010 -0.000000 -0.000000 + 14 H 0.000312 -0.000839 -0.001097 -0.000125 0.000000 0.000000 + 15 H -0.002556 -0.001097 0.003549 -0.000078 -0.000000 -0.000000 + 16 H -0.000010 -0.000125 -0.000078 -0.149792 -0.000566 0.003441 + 17 H -0.000000 0.000000 -0.000000 -0.000566 0.018430 0.000055 + 18 H -0.000000 0.000000 -0.000000 0.003441 0.000055 -0.002867 + 19 H 0.000000 -0.000000 -0.000000 -0.000954 0.000678 0.000154 + 20 H -0.000005 -0.000001 0.000003 -0.003522 -0.002263 -0.000569 + 21 H 0.000003 -0.000000 -0.000008 -0.000000 -0.000000 -0.000000 + 22 H 0.000031 0.000001 0.000032 -0.000004 -0.000000 -0.000000 + 23 H 0.000441 0.000783 -0.000282 0.000195 0.000012 0.000019 + 19 20 21 22 23 + 1 C -0.000000 0.000023 -0.000002 0.000000 -0.000255 + 2 O 0.000034 0.000474 0.000036 -0.000050 -0.021473 + 3 C -0.000568 -0.011604 -0.000240 -0.000136 0.000602 + 4 C -0.000045 -0.004531 0.000048 -0.000001 -0.016381 + 5 N 0.001471 0.046035 -0.000009 0.000071 -0.003703 + 6 C 0.002380 0.003541 -0.000001 0.000000 0.000082 + 7 C 0.000247 -0.008929 -0.000143 -0.000020 -0.003039 + 8 C -0.000812 0.010142 -0.006770 -0.008817 -0.029079 + 9 C 0.000306 -0.021941 0.024802 0.022331 -0.015278 + 10 N -0.000018 0.003045 -0.017991 -0.015890 0.002114 + 11 O -0.000080 0.013192 -0.006819 -0.005362 0.000468 + 12 C 0.000296 -0.008175 -0.000023 0.000940 -0.023025 + 13 H 0.000000 -0.000005 0.000003 0.000031 0.000441 + 14 H -0.000000 -0.000001 -0.000000 0.000001 0.000783 + 15 H -0.000000 0.000003 -0.000008 0.000032 -0.000282 + 16 H -0.000954 -0.003522 -0.000000 -0.000004 0.000195 + 17 H 0.000678 -0.002263 -0.000000 -0.000000 0.000012 + 18 H 0.000154 -0.000569 -0.000000 -0.000000 0.000019 + 19 H 0.009818 -0.000587 0.000001 -0.000000 0.000002 + 20 H -0.000587 -0.021506 -0.000190 -0.000191 0.000549 + 21 H 0.000001 -0.000190 0.002907 0.005316 -0.000005 + 22 H -0.000000 -0.000191 0.005316 0.003661 0.001106 + 23 H 0.000002 0.000549 -0.000005 0.001106 0.041607 + Mulliken charges and spin densities: + 1 2 + 1 C 0.709711 -0.000572 + 2 O -0.993773 0.001273 + 3 C 0.163988 -0.261530 + 4 C 0.218645 0.572843 + 5 N -0.889047 0.167658 + 6 C 0.850159 -0.032855 + 7 C 0.465246 0.022456 + 8 C -1.241376 0.039615 + 9 C 0.800398 0.007754 + 10 N 0.011632 -0.002175 + 11 O -0.684816 0.026645 + 12 C 0.161866 0.555015 + 13 H 0.198597 0.002021 + 14 H -0.441417 -0.000558 + 15 H 0.188149 0.002748 + 16 H -0.233108 -0.062974 + 17 H 0.065511 0.016211 + 18 H -0.096937 0.001731 + 19 H 0.090987 0.012321 + 20 H 0.068113 -0.007012 + 21 H 0.047572 0.000910 + 22 H -0.105007 0.003017 + 23 H 0.644908 -0.064542 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.655040 0.003639 + 2 O -0.993773 0.001273 + 3 C 0.163988 -0.261530 + 4 C -0.014462 0.509869 + 5 N -0.889047 0.167658 + 6 C 0.909720 -0.002592 + 7 C 0.533359 0.015444 + 8 C -1.241376 0.039615 + 9 C 0.800398 0.007754 + 10 N -0.045804 0.001752 + 11 O -0.684816 0.026645 + 12 C 0.806774 0.490473 + Electronic spatial extent (au): = 2356.0902 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 3.2235 Y= -1.3458 Z= 2.2289 Tot= 4.1437 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -80.6549 YY= -43.3969 ZZ= -74.3130 + XY= 3.7724 XZ= -6.7968 YZ= -2.2285 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -14.5333 YY= 22.7247 ZZ= -8.1914 + XY= 3.7724 XZ= -6.7968 YZ= -2.2285 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 47.7472 YYY= 0.3309 ZZZ= 0.8119 XYY= -1.8396 + XXY= -38.4544 XXZ= 19.1357 XZZ= 0.9562 YZZ= -3.8682 + YYZ= 9.1716 XYZ= 7.1068 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1782.5070 YYYY= -1048.0604 ZZZZ= -113.6681 XXXY= 50.0315 + XXXZ= -71.2204 YYYX= 37.3231 YYYZ= -23.6677 ZZZX= -2.9581 + ZZZY= -2.8955 XXYY= -349.5169 XXZZ= -316.1007 YYZZ= -221.8658 + XXYZ= -12.5795 YYXZ= -20.4956 ZZXY= -1.5554 + N-N= 6.995250774503D+02 E-N=-2.728092787359D+03 KE= 5.649741486311D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00046 -0.52199 -0.18626 -0.17412 + 2 O(17) -0.00881 5.33788 1.90469 1.78053 + 3 C(13) -0.05004 -56.25020 -20.07147 -18.76305 + 4 C(13) 0.05992 67.36324 24.03688 22.46996 + 5 N(14) 0.07968 25.74526 9.18655 8.58769 + 6 C(13) -0.01349 -15.16470 -5.41114 -5.05840 + 7 C(13) -0.01303 -14.64575 -5.22597 -4.88530 + 8 C(13) -0.00356 -4.00466 -1.42896 -1.33581 + 9 C(13) -0.00216 -2.42915 -0.86678 -0.81028 + 10 N(14) -0.00075 -0.24133 -0.08611 -0.08050 + 11 O(17) 0.01416 -8.58596 -3.06368 -2.86397 + 12 C(13) 0.06757 75.96441 27.10599 25.33900 + 13 H(1) 0.00002 0.08143 0.02905 0.02716 + 14 H(1) -0.00001 -0.03374 -0.01204 -0.01125 + 15 H(1) 0.00002 0.10582 0.03776 0.03530 + 16 H(1) -0.00728 -32.51898 -11.60358 -10.84716 + 17 H(1) 0.00463 20.68819 7.38206 6.90084 + 18 H(1) 0.00013 0.59804 0.21340 0.19949 + 19 H(1) 0.00386 17.25750 6.15790 5.75648 + 20 H(1) -0.00053 -2.35773 -0.84130 -0.78645 + 21 H(1) -0.00018 -0.78495 -0.28009 -0.26183 + 22 H(1) 0.00005 0.21748 0.07760 0.07254 + 23 H(1) -0.00697 -31.17032 -11.12235 -10.39730 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.001476 -0.002826 0.001350 + 2 Atom 0.034674 0.029014 -0.063688 + 3 Atom 0.051858 0.060860 -0.112717 + 4 Atom -0.225996 -0.232323 0.458319 + 5 Atom -0.326709 -0.323140 0.649849 + 6 Atom -0.005449 0.012619 -0.007170 + 7 Atom 0.000230 -0.006629 0.006399 + 8 Atom -0.038631 -0.044278 0.082909 + 9 Atom -0.003631 -0.008730 0.012361 + 10 Atom 0.000103 0.003688 -0.003791 + 11 Atom -0.020279 -0.058758 0.079037 + 12 Atom -0.226223 -0.214239 0.440462 + 13 Atom 0.001473 0.000566 -0.002039 + 14 Atom 0.001439 -0.000268 -0.001171 + 15 Atom 0.001590 0.000738 -0.002328 + 16 Atom 0.014760 -0.017117 0.002357 + 17 Atom -0.003222 0.006638 -0.003416 + 18 Atom -0.004138 0.008721 -0.004583 + 19 Atom -0.003021 0.006902 -0.003882 + 20 Atom 0.004262 0.000208 -0.004470 + 21 Atom 0.001602 0.000255 -0.001857 + 22 Atom 0.001128 0.001046 -0.002173 + 23 Atom -0.032390 0.029090 0.003301 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.003106 -0.000090 -0.000255 + 2 Atom -0.005886 -0.000152 0.003591 + 3 Atom 0.005772 -0.003787 0.005480 + 4 Atom -0.000456 0.007417 -0.019303 + 5 Atom -0.003316 0.014468 -0.024974 + 6 Atom -0.001849 0.000144 0.000539 + 7 Atom 0.008230 0.001019 0.008312 + 8 Atom -0.004455 0.011826 -0.003151 + 9 Atom -0.001904 -0.008146 0.010748 + 10 Atom -0.000925 -0.004880 0.006331 + 11 Atom -0.017633 -0.073963 0.029200 + 12 Atom -0.000951 0.027411 -0.039767 + 13 Atom -0.003461 -0.001098 0.001389 + 14 Atom -0.001328 -0.000141 0.000056 + 15 Atom -0.003619 0.000549 -0.000939 + 16 Atom 0.027667 0.000451 -0.001049 + 17 Atom -0.002588 -0.000855 0.004072 + 18 Atom 0.003262 -0.000012 -0.000073 + 19 Atom -0.003311 0.000683 -0.003137 + 20 Atom -0.003513 -0.000251 0.000276 + 21 Atom 0.001933 -0.000581 -0.000097 + 22 Atom 0.003796 -0.000850 -0.001795 + 23 Atom 0.003288 0.001215 0.000762 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0045 -0.599 -0.214 -0.200 0.4633 0.8850 0.0460 + 1 C(13) Bbb 0.0014 0.183 0.065 0.061 -0.0408 -0.0305 0.9987 + Bcc 0.0031 0.416 0.149 0.139 0.8852 -0.4646 0.0220 + + Baa -0.0638 4.618 1.648 1.541 -0.0008 -0.0387 0.9993 + 2 O(17) Bbb 0.0254 -1.839 -0.656 -0.613 0.5364 0.8433 0.0331 + Bcc 0.0384 -2.780 -0.992 -0.927 0.8440 -0.5360 -0.0201 + + Baa -0.1130 -15.162 -5.410 -5.057 0.0241 -0.0323 0.9992 + 3 C(13) Bbb 0.0492 6.608 2.358 2.204 0.9015 -0.4312 -0.0357 + Bcc 0.0637 8.553 3.052 2.853 0.4320 0.9017 0.0187 + + Baa -0.2329 -31.249 -11.150 -10.424 0.0366 0.9989 0.0275 + 4 C(13) Bbb -0.2261 -30.336 -10.825 -10.119 0.9993 -0.0363 -0.0119 + Bcc 0.4589 61.585 21.975 20.543 0.0108 -0.0279 0.9996 + + Baa -0.3287 -12.677 -4.523 -4.229 0.8576 0.5143 0.0004 + 5 N(14) Bbb -0.3220 -12.419 -4.432 -4.143 -0.5141 0.8572 0.0297 + Bcc 0.6507 25.096 8.955 8.371 0.0149 -0.0257 0.9996 + + Baa -0.0072 -0.967 -0.345 -0.323 -0.1215 -0.0383 0.9918 + 6 C(13) Bbb -0.0056 -0.753 -0.269 -0.251 0.9875 0.0965 0.1247 + Bcc 0.0128 1.720 0.614 0.574 -0.1005 0.9946 0.0261 + + Baa -0.0142 -1.909 -0.681 -0.637 -0.4530 0.8344 -0.3139 + 7 C(13) Bbb 0.0018 0.237 0.085 0.079 0.7947 0.2183 -0.5664 + Bcc 0.0125 1.672 0.597 0.558 0.4041 0.5060 0.7620 + + Baa -0.0468 -6.281 -2.241 -2.095 0.5064 0.8619 -0.0252 + 8 C(13) Bbb -0.0373 -5.011 -1.788 -1.672 0.8568 -0.5063 -0.0975 + Bcc 0.0841 11.292 4.029 3.767 0.0968 -0.0278 0.9949 + + Baa -0.0135 -1.811 -0.646 -0.604 -0.1800 0.8869 -0.4254 + 9 C(13) Bbb -0.0063 -0.844 -0.301 -0.281 0.9256 0.2991 0.2319 + Bcc 0.0198 2.655 0.947 0.886 -0.3329 0.3520 0.8748 + + Baa -0.0091 -0.350 -0.125 -0.117 0.4033 -0.3830 0.8311 + 10 N(14) Bbb 0.0004 0.016 0.006 0.005 0.8297 0.5361 -0.1555 + Bcc 0.0087 0.334 0.119 0.111 -0.3860 0.7522 0.5340 + + Baa -0.0656 4.748 1.694 1.584 0.3380 0.9410 -0.0171 + 11 O(17) Bbb -0.0592 4.281 1.528 1.428 0.8188 -0.2850 0.4984 + Bcc 0.1248 -9.030 -3.222 -3.012 -0.4641 0.1825 0.8668 + + Baa -0.2274 -30.514 -10.888 -10.178 0.9970 -0.0630 -0.0447 + 12 C(13) Bbb -0.2166 -29.065 -10.371 -9.695 0.0655 0.9962 0.0576 + Bcc 0.4440 59.579 21.259 19.874 0.0409 -0.0603 0.9973 + + Baa -0.0028 -1.485 -0.530 -0.495 -0.3423 -0.6393 0.6885 + 13 H(1) Bbb -0.0022 -1.153 -0.412 -0.385 0.6009 0.4144 0.6835 + Bcc 0.0049 2.638 0.941 0.880 0.7223 -0.6477 -0.2424 + + Baa -0.0012 -0.630 -0.225 -0.210 0.0857 0.0636 0.9943 + 14 H(1) Bbb -0.0010 -0.529 -0.189 -0.176 0.4729 0.8758 -0.0968 + Bcc 0.0022 1.158 0.413 0.386 0.8769 -0.4785 -0.0450 + + Baa -0.0028 -1.500 -0.535 -0.500 0.4010 0.5935 0.6978 + 15 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 -0.5460 -0.4568 0.7023 + Bcc 0.0050 2.644 0.943 0.882 0.7356 -0.6627 0.1409 + + Baa -0.0331 -17.684 -6.310 -5.899 -0.5001 0.8654 0.0319 + 16 H(1) Bbb 0.0024 1.276 0.455 0.426 0.0201 -0.0253 0.9995 + Bcc 0.0308 16.408 5.855 5.473 0.8657 0.5005 -0.0047 + + Baa -0.0049 -2.594 -0.926 -0.865 -0.0546 -0.3442 0.9373 + 17 H(1) Bbb -0.0038 -2.050 -0.731 -0.684 0.9733 0.1911 0.1268 + Bcc 0.0087 4.643 1.657 1.549 -0.2227 0.9192 0.3246 + + Baa -0.0049 -2.624 -0.936 -0.875 0.9724 -0.2327 -0.0157 + 18 H(1) Bbb -0.0046 -2.446 -0.873 -0.816 0.0165 0.0014 0.9999 + Bcc 0.0095 5.070 1.809 1.691 0.2326 0.9726 -0.0052 + + Baa -0.0048 -2.549 -0.909 -0.850 0.2322 0.3132 0.9208 + 19 H(1) Bbb -0.0039 -2.104 -0.751 -0.702 0.9326 0.1973 -0.3023 + Bcc 0.0087 4.652 1.660 1.552 -0.2764 0.9290 -0.2463 + + Baa -0.0045 -2.394 -0.854 -0.798 0.0072 -0.0534 0.9985 + 20 H(1) Bbb -0.0018 -0.969 -0.346 -0.323 0.5013 0.8643 0.0426 + Bcc 0.0063 3.363 1.200 1.122 0.8653 -0.5002 -0.0330 + + Baa -0.0020 -1.061 -0.379 -0.354 0.2463 -0.1711 0.9540 + 21 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 -0.5257 0.8034 0.2798 + Bcc 0.0030 1.618 0.577 0.540 0.8142 0.5704 -0.1080 + + Baa -0.0033 -1.779 -0.635 -0.593 -0.4031 0.6238 0.6696 + 22 H(1) Bbb -0.0020 -1.075 -0.384 -0.359 0.6178 -0.3543 0.7020 + Bcc 0.0053 2.854 1.018 0.952 0.6752 0.6966 -0.2426 + + Baa -0.0326 -17.396 -6.207 -5.803 0.9981 -0.0528 -0.0327 + 23 H(1) Bbb 0.0033 1.768 0.631 0.590 0.0309 -0.0335 0.9990 + Bcc 0.0293 15.628 5.577 5.213 0.0538 0.9980 0.0318 + + + --------------------------------------------------------------------------------- + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9948 LenP2D= 22519. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000100227 0.010294738 -0.001134725 + 2 8 -0.013050646 -0.011933574 -0.003854983 + 3 6 0.021871028 0.024291674 0.005616244 + 4 6 -0.052287803 -0.048176335 -0.018206703 + 5 7 0.027081496 0.043675040 0.009180486 + 6 6 0.003129480 -0.001075942 -0.000077543 + 7 6 0.020503641 -0.030069056 0.010879710 + 8 6 0.036147914 0.037346133 0.015379039 + 9 6 -0.043848785 -0.000770329 -0.030223234 + 10 7 0.008129854 -0.003609028 0.006277659 + 11 8 0.028023766 0.016724242 0.024198672 + 12 6 -0.032856281 -0.033811273 -0.014299838 + 13 1 0.001524871 -0.001550847 0.005082320 + 14 1 -0.003978666 -0.002650326 -0.001258312 + 15 1 0.004464453 -0.002104497 -0.002500944 + 16 1 -0.003628879 0.005193081 -0.001564050 + 17 1 0.003207958 0.002675003 -0.004688993 + 18 1 -0.004743462 -0.000531390 -0.001198780 + 19 1 0.000249105 0.002727413 0.005180981 + 20 1 0.002200585 0.006060018 0.000415964 + 21 1 0.001999587 -0.003005276 -0.000179108 + 22 1 -0.004262874 -0.001494140 -0.004077124 + 23 1 0.000223885 -0.008205328 0.001053260 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.052287803 RMS 0.017634743 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.061953822 RMS 0.009927414 + Search for a local minimum. + Step number 1 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Second derivative matrix not updated -- first step. + ITU= 0 + Eigenvalues --- 0.00525 0.01082 0.01418 0.01547 0.01733 + Eigenvalues --- 0.01969 0.02073 0.02145 0.02200 0.02273 + Eigenvalues --- 0.02330 0.02415 0.02454 0.02545 0.02562 + Eigenvalues --- 0.02707 0.07507 0.07633 0.10055 0.10746 + Eigenvalues --- 0.15991 0.15997 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.23411 0.23486 0.23520 0.24914 + Eigenvalues --- 0.24997 0.25000 0.25000 0.25000 0.25000 + Eigenvalues --- 0.30536 0.34545 0.34565 0.34702 0.34778 + Eigenvalues --- 0.35061 0.35140 0.35931 0.36067 0.36219 + Eigenvalues --- 0.38758 0.42158 0.42357 0.43391 0.46164 + Eigenvalues --- 0.46337 0.46964 0.47263 0.56312 0.56670 + Eigenvalues --- 0.58393 0.61127 1.01623 + RFO step: Lambda=-2.02423142D-02 EMin= 5.24604944D-03 + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.07408867 RMS(Int)= 0.00225643 + Iteration 2 RMS(Cart)= 0.00310501 RMS(Int)= 0.00012227 + Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00012220 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012220 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.68471 -0.00402 0.00000 -0.00905 -0.00905 2.67566 + R2 2.06387 0.00546 0.00000 0.01493 0.01493 2.07879 + R3 2.05576 0.00473 0.00000 0.01275 0.01275 2.06851 + R4 2.06420 0.00543 0.00000 0.01486 0.01486 2.07906 + R5 2.50059 0.01414 0.00000 0.02239 0.02239 2.52298 + R6 2.65253 -0.00680 0.00000 -0.01361 -0.01357 2.63896 + R7 2.65398 0.00152 0.00000 0.00089 0.00098 2.65495 + R8 2.51266 0.06195 0.00000 0.10292 0.10287 2.61553 + R9 2.03977 0.00574 0.00000 0.01508 0.01508 2.05484 + R10 2.73277 0.00369 0.00000 0.00905 0.00905 2.74182 + R11 2.52066 0.02381 0.00000 0.04112 0.04103 2.56169 + R12 2.06161 0.00617 0.00000 0.01679 0.01679 2.07840 + R13 2.05448 0.00458 0.00000 0.01231 0.01231 2.06679 + R14 2.06036 0.00579 0.00000 0.01574 0.01574 2.07610 + R15 2.62223 -0.01258 0.00000 -0.02590 -0.02595 2.59629 + R16 2.04189 0.00547 0.00000 0.01440 0.01440 2.05629 + R17 2.86907 -0.01256 0.00000 -0.03857 -0.03857 2.83050 + R18 2.62113 0.04630 0.00000 0.08996 0.09001 2.71114 + R19 2.53677 0.00883 0.00000 0.01504 0.01504 2.55181 + R20 2.27996 0.03884 0.00000 0.03747 0.03747 2.31743 + R21 1.90647 0.00258 0.00000 0.00536 0.00536 1.91183 + R22 1.89759 0.00554 0.00000 0.01130 0.01130 1.90889 + R23 2.03741 0.00826 0.00000 0.02160 0.02160 2.05901 + A1 1.94148 -0.00085 0.00000 -0.00592 -0.00596 1.93552 + A2 1.83719 0.00289 0.00000 0.01812 0.01810 1.85529 + A3 1.94104 -0.00079 0.00000 -0.00543 -0.00548 1.93556 + A4 1.90866 -0.00014 0.00000 0.00123 0.00122 1.90988 + A5 1.92508 -0.00089 0.00000 -0.00861 -0.00868 1.91640 + A6 1.90808 -0.00004 0.00000 0.00204 0.00202 1.91010 + A7 2.09715 -0.00944 0.00000 -0.03494 -0.03494 2.06222 + A8 2.02179 0.00083 0.00000 0.00417 0.00408 2.02586 + A9 2.20333 -0.01093 0.00000 -0.03934 -0.03944 2.16389 + A10 2.05807 0.01010 0.00000 0.03517 0.03536 2.09343 + A11 2.12526 -0.00772 0.00000 -0.02383 -0.02379 2.10147 + A12 2.07687 0.00702 0.00000 0.02949 0.02946 2.10633 + A13 2.08099 0.00070 0.00000 -0.00559 -0.00562 2.07537 + A14 2.10274 0.00132 0.00000 -0.00012 -0.00010 2.10264 + A15 2.10713 -0.00339 0.00000 -0.00252 -0.00260 2.10453 + A16 2.07332 0.00207 0.00000 0.00266 0.00268 2.07600 + A17 1.91976 0.00173 0.00000 0.01136 0.01131 1.93107 + A18 1.93174 -0.00336 0.00000 -0.02155 -0.02155 1.91019 + A19 1.91899 0.00091 0.00000 0.00613 0.00605 1.92504 + A20 1.90141 0.00026 0.00000 -0.00068 -0.00065 1.90076 + A21 1.88747 0.00018 0.00000 0.00676 0.00664 1.89411 + A22 1.90377 0.00035 0.00000 -0.00151 -0.00154 1.90224 + A23 2.11361 -0.00097 0.00000 0.00006 -0.00004 2.11357 + A24 2.07873 -0.00301 0.00000 -0.01930 -0.01929 2.05944 + A25 2.09064 0.00399 0.00000 0.01949 0.01950 2.11015 + A26 2.01588 0.00204 0.00000 0.01155 0.01120 2.02708 + A27 2.08823 0.00434 0.00000 0.01117 0.01090 2.09912 + A28 2.17619 -0.00626 0.00000 -0.01932 -0.01970 2.15650 + A29 2.02894 -0.00711 0.00000 -0.02628 -0.02629 2.00265 + A30 2.07948 0.01699 0.00000 0.06288 0.06288 2.14235 + A31 2.17464 -0.00987 0.00000 -0.03651 -0.03651 2.13813 + A32 2.04797 0.00482 0.00000 0.02706 0.02706 2.07502 + A33 2.16289 -0.00476 0.00000 -0.02607 -0.02607 2.13681 + A34 2.05797 -0.00002 0.00000 0.00024 0.00023 2.05821 + A35 2.07386 -0.00235 0.00000 -0.01992 -0.01973 2.05414 + A36 2.10321 0.00075 0.00000 0.00761 0.00750 2.11071 + A37 2.10564 0.00162 0.00000 0.01247 0.01238 2.11802 + D1 1.06242 -0.00106 0.00000 -0.00706 -0.00701 1.05541 + D2 3.12783 0.00003 0.00000 0.00200 0.00200 3.12983 + D3 -1.09087 0.00128 0.00000 0.01226 0.01222 -1.07865 + D4 -3.12881 -0.00027 0.00000 -0.00552 -0.00544 -3.13425 + D5 0.01082 -0.00010 0.00000 -0.00236 -0.00243 0.00839 + D6 3.12316 0.00037 0.00000 0.00778 0.00775 3.13091 + D7 -0.00654 0.00007 0.00000 0.00057 0.00052 -0.00603 + D8 -0.01664 0.00023 0.00000 0.00497 0.00495 -0.01169 + D9 3.13684 -0.00006 0.00000 -0.00223 -0.00228 3.13456 + D10 -3.13192 -0.00001 0.00000 -0.00075 -0.00080 -3.13272 + D11 -0.02325 0.00029 0.00000 0.00517 0.00507 -0.01817 + D12 0.00767 0.00016 0.00000 0.00243 0.00229 0.00995 + D13 3.11634 0.00046 0.00000 0.00836 0.00816 3.12450 + D14 -3.13215 -0.00062 0.00000 -0.01513 -0.01508 3.13595 + D15 0.00769 -0.00030 0.00000 -0.00667 -0.00661 0.00108 + D16 -0.00247 -0.00029 0.00000 -0.00768 -0.00774 -0.01022 + D17 3.13737 0.00003 0.00000 0.00078 0.00073 3.13810 + D18 -2.01788 0.00108 0.00000 0.01540 0.01548 -2.00241 + D19 0.08413 0.00037 0.00000 0.00808 0.00807 0.09219 + D20 2.18859 -0.00076 0.00000 -0.00370 -0.00372 2.18487 + D21 1.12543 0.00077 0.00000 0.00710 0.00714 1.13257 + D22 -3.05574 0.00006 0.00000 -0.00022 -0.00026 -3.05601 + D23 -0.95128 -0.00107 0.00000 -0.01199 -0.01205 -0.96333 + D24 0.01044 0.00013 0.00000 0.00086 0.00077 0.01121 + D25 -3.10953 -0.00047 0.00000 -0.01271 -0.01274 -3.12227 + D26 -3.13288 0.00044 0.00000 0.00918 0.00911 -3.12377 + D27 0.03033 -0.00015 0.00000 -0.00439 -0.00439 0.02594 + D28 -3.08283 -0.00126 0.00000 -0.03866 -0.03923 -3.12206 + D29 -0.01899 0.00013 0.00000 0.00624 0.00633 -0.01266 + D30 0.03700 -0.00074 0.00000 -0.02547 -0.02581 0.01119 + D31 3.10084 0.00064 0.00000 0.01943 0.01975 3.12059 + D32 -2.71085 -0.00083 0.00000 -0.04638 -0.04642 -2.75727 + D33 0.44723 -0.00091 0.00000 -0.05189 -0.05211 0.39511 + D34 0.51293 -0.00285 0.00000 -0.09547 -0.09525 0.41769 + D35 -2.61218 -0.00293 0.00000 -0.10099 -0.10094 -2.71312 + D36 0.00936 -0.00009 0.00000 -0.00735 -0.00741 0.00194 + D37 -3.09927 -0.00037 0.00000 -0.01319 -0.01322 -3.11249 + D38 3.06559 0.00188 0.00000 0.04358 0.04327 3.10886 + D39 -0.04304 0.00160 0.00000 0.03774 0.03746 -0.00557 + D40 3.12181 -0.00020 0.00000 -0.00385 -0.00376 3.11805 + D41 0.16566 -0.00058 0.00000 -0.01211 -0.01202 0.15364 + D42 -0.03727 0.00017 0.00000 0.00305 0.00297 -0.03431 + D43 -2.99342 -0.00021 0.00000 -0.00521 -0.00530 -2.99872 + Item Value Threshold Converged? + Maximum Force 0.061954 0.000450 NO + RMS Force 0.009927 0.000300 NO + Maximum Displacement 0.365604 0.001800 NO + RMS Displacement 0.074756 0.001200 NO + Predicted change in Energy=-1.088548D-02 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.225745 -2.398244 -0.727287 + 2 8 0 -2.278522 -0.987802 -0.839691 + 3 6 0 -1.208647 -0.285078 -0.460151 + 4 6 0 -1.311188 1.102384 -0.580910 + 5 7 0 -0.259500 1.918202 -0.201354 + 6 6 0 -0.361817 3.359526 -0.332722 + 7 6 0 0.884749 1.383894 0.291428 + 8 6 0 1.037201 0.024103 0.415178 + 9 6 0 2.335719 -0.444223 0.996585 + 10 7 0 2.664816 -1.717891 0.691719 + 11 8 0 3.040772 0.267306 1.704053 + 12 6 0 -0.026892 -0.860395 0.036156 + 13 1 0 -2.070226 -2.702998 0.318202 + 14 1 0 -3.194637 -2.770606 -1.074796 + 15 1 0 -1.426137 -2.812670 -1.359190 + 16 1 0 -2.217727 1.560045 -0.969654 + 17 1 0 0.361672 3.733838 -1.071715 + 18 1 0 -1.371359 3.624613 -0.659412 + 19 1 0 -0.158947 3.845441 0.631491 + 20 1 0 1.677650 2.064960 0.593932 + 21 1 0 3.539813 -2.092179 1.034967 + 22 1 0 2.149931 -2.263310 0.015109 + 23 1 0 0.064819 -1.939916 0.151961 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.415898 0.000000 + 3 C 2.360364 1.335105 0.000000 + 4 C 3.621082 2.317667 1.396477 0.000000 + 5 N 4.772256 3.595662 2.412944 1.384077 0.000000 + 6 C 6.064802 4.778079 3.743861 2.461218 1.450911 + 7 C 5.001752 4.112257 2.780763 2.379572 1.355590 + 8 C 4.221351 3.686823 2.430149 2.769442 2.376795 + 9 C 5.253274 4.995860 3.835354 4.263850 3.708271 + 10 N 5.137513 5.226360 4.287595 5.038069 4.750829 + 11 O 6.383789 6.028335 4.800673 4.985776 4.153050 + 12 C 2.789763 2.419335 1.404940 2.425425 2.798414 + 13 H 1.100049 2.079905 2.682255 3.983149 4.990407 + 14 H 1.094608 2.018150 3.240339 4.334900 5.600255 + 15 H 1.100192 2.080044 2.691523 3.993317 5.008271 + 16 H 3.965710 2.551884 2.163866 1.087377 2.133826 + 17 H 6.664516 5.414641 4.357935 3.156564 2.107110 + 18 H 6.083534 4.704234 3.918146 2.524168 2.087555 + 19 H 6.715768 5.478797 4.399403 3.212778 2.101903 + 20 H 6.074727 5.198647 3.868395 3.352605 2.099183 + 21 H 6.036628 6.211845 5.296118 6.028972 5.660957 + 22 H 4.440258 4.687089 3.926744 4.864409 4.830865 + 23 H 2.495962 2.716826 2.175979 3.418491 3.887813 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.417977 0.000000 + 8 C 3.693461 1.373895 0.000000 + 9 C 4.848945 2.438149 1.497836 0.000000 + 10 N 5.999179 3.598603 2.400031 1.350362 0.000000 + 11 O 5.028706 2.809041 2.394712 1.226329 2.259905 + 12 C 4.249233 2.435792 1.434673 2.584096 2.900060 + 13 H 6.332185 5.043340 4.135527 4.997461 4.850831 + 14 H 6.793678 5.980621 5.285723 6.347245 6.209828 + 15 H 6.346844 5.067138 4.154961 5.030983 4.705387 + 16 H 2.662371 3.353612 3.856350 5.349491 6.110994 + 17 H 1.099844 2.766587 4.053310 5.062698 6.175396 + 18 H 1.093697 3.318877 4.463136 5.748059 6.830711 + 19 H 1.098625 2.695211 4.010011 4.975728 6.239225 + 20 H 2.587279 1.088142 2.146446 2.625107 3.910757 + 21 H 6.842104 4.436812 3.335545 2.041342 1.011697 + 22 H 6.168156 3.870289 2.574972 2.075305 1.010143 + 23 H 5.338635 3.426288 2.207301 2.847363 2.664698 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.669353 0.000000 + 13 H 6.071704 2.765855 0.000000 + 14 H 7.472030 3.862348 1.791456 0.000000 + 15 H 6.230810 2.777815 1.800145 1.791714 0.000000 + 16 H 6.039180 3.416130 4.455768 4.440715 4.460829 + 17 H 5.186454 4.741870 7.019890 7.413173 6.792324 + 18 H 6.026971 4.733572 6.440715 6.663011 6.475439 + 19 H 4.918500 4.745183 6.828850 7.476557 7.063925 + 20 H 2.514365 3.431367 6.070917 7.064456 6.102415 + 21 H 2.502776 3.903370 5.688531 7.089724 5.559835 + 22 H 3.170196 2.589820 4.253811 5.478106 3.870240 + 23 H 4.017102 1.089581 2.273400 3.580368 2.295263 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.374773 0.000000 + 18 H 2.252783 1.784747 0.000000 + 19 H 3.467748 1.784492 1.784696 0.000000 + 20 H 4.227730 2.700246 3.646895 2.558244 0.000000 + 21 H 7.106794 6.962842 7.724782 7.007065 4.576459 + 22 H 5.887634 6.351759 6.893628 6.559549 4.392267 + 23 H 4.326403 5.811797 5.803871 5.809507 4.339999 + 21 22 23 + 21 H 0.000000 + 22 H 1.732388 0.000000 + 23 H 3.588658 2.114474 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.743255 -2.229225 -0.109512 + 2 8 0 2.698635 -0.815204 -0.051868 + 3 6 0 1.502286 -0.223457 -0.018896 + 4 6 0 1.508951 1.172203 0.028400 + 5 7 0 0.318591 1.877990 0.052418 + 6 6 0 0.323814 3.327803 0.108610 + 7 6 0 -0.869999 1.226492 0.031695 + 8 6 0 -0.926553 -0.145865 -0.000313 + 9 6 0 -2.296784 -0.749022 -0.047056 + 10 7 0 -2.366628 -2.027242 0.382773 + 11 8 0 -3.277795 -0.136197 -0.454420 + 12 6 0 0.281645 -0.919020 -0.028133 + 13 1 0 2.242653 -2.600973 -1.015773 + 14 1 0 3.802829 -2.502142 -0.140904 + 15 1 0 2.277016 -2.673295 0.782590 + 16 1 0 2.446719 1.722456 0.042615 + 17 1 0 -0.107964 3.680636 1.056625 + 18 1 0 1.352309 3.691505 0.030562 + 19 1 0 -0.266179 3.743419 -0.719730 + 20 1 0 -1.779796 1.823417 0.033374 + 21 1 0 -3.266416 -2.489518 0.397426 + 22 1 0 -1.588691 -2.491928 0.829171 + 23 1 0 0.257366 -2.007058 -0.080760 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1053855 0.7690950 0.4617779 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.1893492642 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.1686059368 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.1696224059 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9947 LenP2D= 22522. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.76D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999991 0.000521 -0.002339 -0.003596 Ang= 0.50 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7652 S= 0.5076 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10580652. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 44. + Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 850 214. + Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 44. + Iteration 1 A^-1*A deviation from orthogonality is 4.93D-11 for 694 643. + Error on total polarization charges = 0.03319 + SCF Done: E(UPBE1PBE) = -570.400125860 A.U. after 17 cycles + NFock= 17 Conv=0.49D-08 -V/T= 2.0104 + = 0.0000 = 0.0000 = 0.5000 = 0.7667 S= 0.5083 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.64 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7667, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9947 LenP2D= 22522. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000870330 0.002991319 -0.000743269 + 2 8 -0.007256373 -0.005854321 -0.002151003 + 3 6 0.015929015 0.008501653 0.004517603 + 4 6 -0.011059049 -0.010103287 -0.004070085 + 5 7 0.007946679 0.009185721 0.003149264 + 6 6 0.000205149 -0.001417911 -0.000610367 + 7 6 -0.003513317 -0.008482734 0.000675471 + 8 6 0.010625333 0.007942820 0.007442456 + 9 6 -0.014107301 -0.001734288 -0.009243728 + 10 7 0.003436826 -0.003494159 0.002087220 + 11 8 0.005858450 0.004436664 0.003233244 + 12 6 -0.006635624 -0.006771839 -0.004567533 + 13 1 -0.000036933 -0.000875025 0.000184221 + 14 1 0.000047199 -0.000161892 0.000012739 + 15 1 0.000126963 -0.000838442 0.000043371 + 16 1 0.001824895 0.002832156 0.000741183 + 17 1 -0.000333474 -0.000195009 -0.000376134 + 18 1 -0.000411191 0.000195605 0.000003455 + 19 1 -0.000384499 -0.000131718 0.000132049 + 20 1 -0.000851520 0.001679165 -0.000553149 + 21 1 -0.000691888 -0.000050797 -0.000654211 + 22 1 -0.000199380 0.000183485 0.000016766 + 23 1 0.000350371 0.002162830 0.000730438 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015929015 RMS 0.004935143 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.009646088 RMS 0.002102621 + Search for a local minimum. + Step number 2 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 1 2 + DE= -1.14D-02 DEPred=-1.09D-02 R= 1.05D+00 + TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2379D-01 + Trust test= 1.05D+00 RLast= 2.75D-01 DXMaxT set to 5.05D-01 + ITU= 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00526 0.01082 0.01418 0.01486 0.01732 + Eigenvalues --- 0.01967 0.02070 0.02145 0.02192 0.02270 + Eigenvalues --- 0.02324 0.02409 0.02454 0.02546 0.02554 + Eigenvalues --- 0.02707 0.07533 0.07637 0.10155 0.10650 + Eigenvalues --- 0.15460 0.15994 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16127 0.22536 0.23511 0.23572 0.24620 + Eigenvalues --- 0.24990 0.24999 0.25000 0.25000 0.26608 + Eigenvalues --- 0.29810 0.34549 0.34571 0.34727 0.34825 + Eigenvalues --- 0.35083 0.35144 0.35929 0.36090 0.36568 + Eigenvalues --- 0.38823 0.41987 0.42341 0.43566 0.45725 + Eigenvalues --- 0.46251 0.46455 0.47001 0.54685 0.57092 + Eigenvalues --- 0.57818 0.62562 0.99791 + RFO step: Lambda=-2.71110390D-03 EMin= 5.25949509D-03 + Quartic linear search produced a step of 0.18659. + Iteration 1 RMS(Cart)= 0.08552208 RMS(Int)= 0.00785949 + Iteration 2 RMS(Cart)= 0.01337147 RMS(Int)= 0.00018454 + Iteration 3 RMS(Cart)= 0.00022244 RMS(Int)= 0.00012202 + Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012202 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67566 -0.00117 -0.00169 -0.00204 -0.00373 2.67193 + R2 2.07879 0.00041 0.00279 -0.00056 0.00222 2.08102 + R3 2.06851 0.00001 0.00238 -0.00164 0.00074 2.06925 + R4 2.07906 0.00039 0.00277 -0.00062 0.00215 2.08121 + R5 2.52298 0.00965 0.00418 0.01555 0.01973 2.54271 + R6 2.63896 -0.00253 -0.00253 -0.00444 -0.00703 2.63193 + R7 2.65495 -0.00272 0.00018 -0.00721 -0.00702 2.64793 + R8 2.61553 0.00660 0.01919 -0.00017 0.01897 2.63450 + R9 2.05484 -0.00059 0.00281 -0.00389 -0.00107 2.05377 + R10 2.74182 -0.00140 0.00169 -0.00539 -0.00370 2.73813 + R11 2.56169 -0.00077 0.00766 -0.00687 0.00078 2.56247 + R12 2.07840 -0.00003 0.00313 -0.00230 0.00083 2.07923 + R13 2.06679 0.00043 0.00230 -0.00018 0.00212 2.06891 + R14 2.07610 -0.00002 0.00294 -0.00210 0.00083 2.07693 + R15 2.59629 -0.00322 -0.00484 -0.00482 -0.00961 2.58667 + R16 2.05629 0.00028 0.00269 -0.00098 0.00171 2.05800 + R17 2.83050 -0.00650 -0.00720 -0.01979 -0.02699 2.80351 + R18 2.71114 0.00542 0.01679 0.00118 0.01803 2.72917 + R19 2.55181 0.00345 0.00281 0.00516 0.00797 2.55978 + R20 2.31743 0.00781 0.00699 0.00414 0.01113 2.32855 + R21 1.91183 -0.00080 0.00100 -0.00272 -0.00172 1.91011 + R22 1.90889 -0.00002 0.00211 -0.00151 0.00060 1.90949 + R23 2.05901 -0.00204 0.00403 -0.00937 -0.00534 2.05367 + A1 1.93552 0.00099 -0.00111 0.00821 0.00707 1.94259 + A2 1.85529 -0.00016 0.00338 -0.00401 -0.00064 1.85465 + A3 1.93556 0.00094 -0.00102 0.00779 0.00674 1.94230 + A4 1.90988 -0.00054 0.00023 -0.00463 -0.00441 1.90547 + A5 1.91640 -0.00075 -0.00162 -0.00336 -0.00502 1.91138 + A6 1.91010 -0.00049 0.00038 -0.00429 -0.00393 1.90618 + A7 2.06222 0.00331 -0.00652 0.01995 0.01343 2.07565 + A8 2.02586 -0.00374 0.00076 -0.01822 -0.01748 2.00838 + A9 2.16389 0.00050 -0.00736 0.00717 -0.00021 2.16368 + A10 2.09343 0.00324 0.00660 0.01105 0.01770 2.11113 + A11 2.10147 -0.00188 -0.00444 -0.00539 -0.00985 2.09163 + A12 2.10633 0.00442 0.00550 0.02559 0.03109 2.13742 + A13 2.07537 -0.00255 -0.00105 -0.02018 -0.02123 2.05414 + A14 2.10264 -0.00111 -0.00002 -0.00548 -0.00554 2.09710 + A15 2.10453 -0.00161 -0.00049 -0.00658 -0.00707 2.09746 + A16 2.07600 0.00272 0.00050 0.01199 0.01245 2.08845 + A17 1.93107 -0.00010 0.00211 -0.00153 0.00057 1.93164 + A18 1.91019 0.00003 -0.00402 0.00190 -0.00212 1.90807 + A19 1.92504 -0.00010 0.00113 -0.00103 0.00008 1.92512 + A20 1.90076 -0.00011 -0.00012 -0.00159 -0.00170 1.89906 + A21 1.89411 0.00045 0.00124 0.00454 0.00576 1.89986 + A22 1.90224 -0.00017 -0.00029 -0.00233 -0.00262 1.89962 + A23 2.11357 0.00263 -0.00001 0.01321 0.01328 2.12685 + A24 2.05944 -0.00331 -0.00360 -0.01844 -0.02215 2.03729 + A25 2.11015 0.00068 0.00364 0.00533 0.00885 2.11900 + A26 2.02708 0.00254 0.00209 0.01150 0.01300 2.04008 + A27 2.09912 -0.00112 0.00203 -0.00740 -0.00566 2.09347 + A28 2.15650 -0.00139 -0.00368 -0.00279 -0.00705 2.14945 + A29 2.00265 0.00288 -0.00491 0.01687 0.01189 2.01454 + A30 2.14235 -0.00045 0.01173 -0.01022 0.00144 2.14380 + A31 2.13813 -0.00243 -0.00681 -0.00645 -0.01334 2.12479 + A32 2.07502 0.00076 0.00505 0.00177 0.00682 2.08184 + A33 2.13681 -0.00063 -0.00487 -0.00132 -0.00619 2.13063 + A34 2.05821 -0.00014 0.00004 -0.00117 -0.00113 2.05708 + A35 2.05414 -0.00125 -0.00368 -0.00483 -0.00836 2.04578 + A36 2.11071 0.00150 0.00140 0.00908 0.01039 2.12110 + A37 2.11802 -0.00025 0.00231 -0.00424 -0.00201 2.11601 + D1 1.05541 0.00029 -0.00131 0.00989 0.00861 1.06402 + D2 3.12983 0.00009 0.00037 0.00640 0.00677 3.13660 + D3 -1.07865 -0.00009 0.00228 0.00309 0.00535 -1.07330 + D4 -3.13425 -0.00008 -0.00102 -0.00261 -0.00360 -3.13785 + D5 0.00839 -0.00016 -0.00045 -0.00563 -0.00611 0.00228 + D6 3.13091 0.00005 0.00145 0.00290 0.00432 3.13523 + D7 -0.00603 -0.00003 0.00010 -0.00152 -0.00148 -0.00751 + D8 -0.01169 0.00013 0.00092 0.00578 0.00674 -0.00495 + D9 3.13456 0.00005 -0.00043 0.00136 0.00094 3.13550 + D10 -3.13272 -0.00004 -0.00015 -0.00157 -0.00176 -3.13449 + D11 -0.01817 -0.00003 0.00095 -0.00165 -0.00076 -0.01894 + D12 0.00995 -0.00012 0.00043 -0.00468 -0.00439 0.00556 + D13 3.12450 -0.00011 0.00152 -0.00475 -0.00339 3.12111 + D14 3.13595 -0.00034 -0.00281 -0.01586 -0.01850 3.11745 + D15 0.00108 -0.00010 -0.00123 -0.00340 -0.00455 -0.00348 + D16 -0.01022 -0.00025 -0.00144 -0.01140 -0.01283 -0.02304 + D17 3.13810 -0.00001 0.00014 0.00106 0.00111 3.13921 + D18 -2.00241 0.00041 0.00289 0.01451 0.01745 -1.98496 + D19 0.09219 0.00023 0.00151 0.01281 0.01434 0.10654 + D20 2.18487 -0.00003 -0.00069 0.01050 0.00983 2.19470 + D21 1.13257 0.00016 0.00133 0.00219 0.00350 1.13608 + D22 -3.05601 -0.00002 -0.00005 0.00049 0.00040 -3.05561 + D23 -0.96333 -0.00028 -0.00225 -0.00183 -0.00411 -0.96744 + D24 0.01121 0.00008 0.00014 0.00001 0.00010 0.01131 + D25 -3.12227 -0.00033 -0.00238 -0.01500 -0.01734 -3.13961 + D26 -3.12377 0.00033 0.00170 0.01235 0.01404 -3.10972 + D27 0.02594 -0.00008 -0.00082 -0.00267 -0.00340 0.02254 + D28 -3.12206 -0.00091 -0.00732 -0.04279 -0.05050 3.11063 + D29 -0.01266 -0.00008 0.00118 0.00097 0.00215 -0.01051 + D30 0.01119 -0.00051 -0.00482 -0.02744 -0.03239 -0.02120 + D31 3.12059 0.00032 0.00368 0.01632 0.02026 3.14084 + D32 -2.75727 -0.00083 -0.00866 -0.16660 -0.17512 -2.93239 + D33 0.39511 -0.00114 -0.00972 -0.18716 -0.19687 0.19824 + D34 0.41769 -0.00170 -0.01777 -0.21187 -0.22965 0.18803 + D35 -2.71312 -0.00201 -0.01883 -0.23243 -0.25141 -2.96452 + D36 0.00194 0.00010 -0.00138 0.00135 0.00002 0.00196 + D37 -3.11249 0.00007 -0.00247 0.00120 -0.00118 -3.11367 + D38 3.10886 0.00107 0.00807 0.04875 0.05649 -3.11784 + D39 -0.00557 0.00103 0.00699 0.04861 0.05529 0.04972 + D40 3.11805 -0.00032 -0.00070 -0.01701 -0.01765 3.10040 + D41 0.15364 -0.00023 -0.00224 -0.01211 -0.01429 0.13935 + D42 -0.03431 0.00000 0.00055 0.00346 0.00395 -0.03036 + D43 -2.99872 0.00009 -0.00099 0.00836 0.00730 -2.99141 + Item Value Threshold Converged? + Maximum Force 0.009646 0.000450 NO + RMS Force 0.002103 0.000300 NO + Maximum Displacement 0.530333 0.001800 NO + RMS Displacement 0.094519 0.001200 NO + Predicted change in Energy=-1.633380D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.214269 -2.401349 -0.768124 + 2 8 0 -2.258451 -0.990318 -0.847016 + 3 6 0 -1.183310 -0.282591 -0.454981 + 4 6 0 -1.315537 1.099727 -0.562174 + 5 7 0 -0.263753 1.929244 -0.175896 + 6 6 0 -0.382608 3.366838 -0.312514 + 7 6 0 0.884615 1.393776 0.307083 + 8 6 0 1.059282 0.040894 0.420386 + 9 6 0 2.374115 -0.425957 0.924567 + 10 7 0 2.611213 -1.752712 0.788955 + 11 8 0 3.206309 0.333626 1.423413 + 12 6 0 -0.002126 -0.858112 0.031859 + 13 1 0 -2.066629 -2.739596 0.269417 + 14 1 0 -3.184397 -2.759166 -1.128465 + 15 1 0 -1.416409 -2.812669 -1.406221 + 16 1 0 -2.218021 1.571776 -0.941446 + 17 1 0 0.327483 3.745792 -1.062704 + 18 1 0 -1.399662 3.617653 -0.630825 + 19 1 0 -0.180016 3.859299 0.648934 + 20 1 0 1.668613 2.093237 0.593648 + 21 1 0 3.503527 -2.127748 1.080176 + 22 1 0 1.991603 -2.358121 0.268769 + 23 1 0 0.104228 -1.934521 0.137058 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.413925 0.000000 + 3 C 2.376988 1.345547 0.000000 + 4 C 3.620452 2.310522 1.392759 0.000000 + 5 N 4.786365 3.599037 2.411574 1.394116 0.000000 + 6 C 6.069147 4.773812 3.738951 2.464239 1.448954 + 7 C 5.016186 4.110317 2.768982 2.383850 1.356002 + 8 C 4.253615 3.698250 2.429018 2.779625 2.381562 + 9 C 5.274528 4.991761 3.818243 4.260474 3.703557 + 10 N 5.111800 5.193387 4.255237 5.037988 4.770028 + 11 O 6.454889 6.063933 4.814234 4.997655 4.140666 + 12 C 2.813384 2.425057 1.401226 2.431267 2.807306 + 13 H 1.101227 2.084033 2.709590 3.999511 5.024613 + 14 H 1.095001 2.016287 3.254436 4.324856 5.605243 + 15 H 1.101332 2.083916 2.713021 4.003677 5.032698 + 16 H 3.976905 2.564152 2.178521 1.086810 2.129088 + 17 H 6.658425 5.400400 4.345077 3.154632 2.106142 + 18 H 6.075428 4.692297 3.910196 2.520266 2.085180 + 19 H 6.733644 5.484209 4.402327 3.220470 2.100588 + 20 H 6.093644 5.196697 3.857156 3.350842 2.086416 + 21 H 6.015336 6.181279 5.265715 6.028042 5.677086 + 22 H 4.332018 4.602046 3.861569 4.856373 4.864757 + 23 H 2.532334 2.728035 2.176497 3.422181 3.893845 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.425433 0.000000 + 8 C 3.698390 1.368808 0.000000 + 9 C 4.849245 2.431321 1.483555 0.000000 + 10 N 6.032080 3.621288 2.400283 1.354580 0.000000 + 11 O 5.009406 2.785745 2.387778 1.232218 2.260417 + 12 C 4.256003 2.435786 1.444213 2.574918 2.864095 + 13 H 6.361062 5.078979 4.186316 5.049986 4.808957 + 14 H 6.785552 5.988705 5.314893 6.368349 6.186966 + 15 H 6.360129 5.091591 4.196232 5.049459 4.707870 + 16 H 2.643207 3.349158 3.865087 5.344217 6.112938 + 17 H 1.100282 2.778254 4.057260 5.053854 6.235192 + 18 H 1.094819 3.323134 4.465943 5.745556 6.851548 + 19 H 1.099066 2.707232 4.020983 4.996296 6.269388 + 20 H 2.578895 1.089045 2.147886 2.636964 3.964589 + 21 H 6.872562 4.456176 3.333567 2.048385 1.010785 + 22 H 6.224944 3.911985 2.578272 2.075969 1.010460 + 23 H 5.342615 3.422787 2.212389 2.836956 2.596728 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.694688 0.000000 + 13 H 6.211303 2.803318 0.000000 + 14 H 7.544440 3.884226 1.789934 0.000000 + 15 H 6.267019 2.808659 1.798857 1.790473 0.000000 + 16 H 6.045571 3.429559 4.480741 4.441387 4.481289 + 17 H 5.109921 4.743696 7.040354 7.392707 6.795041 + 18 H 6.018280 4.735476 6.455223 6.640538 6.476925 + 19 H 4.949483 4.760924 6.873773 7.482616 7.089956 + 20 H 2.479768 3.437650 6.116653 7.075535 6.130640 + 21 H 2.502901 3.873054 5.662008 7.071430 5.554913 + 22 H 3.170839 2.506214 4.076123 5.376252 3.824494 + 23 H 4.052420 1.086754 2.319114 3.618929 2.337775 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.349723 0.000000 + 18 H 2.225267 1.784928 0.000000 + 19 H 3.451889 1.788895 1.784296 0.000000 + 20 H 4.211219 2.696863 3.638336 2.557237 0.000000 + 21 H 7.107007 7.012679 7.744574 7.042669 4.628211 + 22 H 5.884696 6.465283 6.929634 6.596724 4.474870 + 23 H 4.341674 5.809925 5.803272 5.823329 4.344952 + 21 22 23 + 21 H 0.000000 + 22 H 1.731290 0.000000 + 23 H 3.532993 1.938806 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.795565 -2.189921 -0.053014 + 2 8 0 2.706292 -0.779243 -0.018328 + 3 6 0 1.489894 -0.204057 -0.012565 + 4 6 0 1.495613 1.188363 0.017616 + 5 7 0 0.289293 1.887184 0.018416 + 6 6 0 0.286779 3.334828 0.079942 + 7 6 0 -0.887877 1.214909 -0.014166 + 8 6 0 -0.938476 -0.152798 -0.035396 + 9 6 0 -2.285455 -0.774529 -0.029520 + 10 7 0 -2.309144 -2.108690 0.203590 + 11 8 0 -3.319672 -0.129704 -0.211057 + 12 6 0 0.285366 -0.919585 -0.036386 + 13 1 0 2.330222 -2.597953 -0.963874 + 14 1 0 3.864010 -2.429586 -0.056676 + 15 1 0 2.325663 -2.642205 0.834433 + 16 1 0 2.414887 1.767580 0.042104 + 17 1 0 -0.150615 3.682607 1.027759 + 18 1 0 1.315766 3.702193 0.010256 + 19 1 0 -0.295871 3.750930 -0.753919 + 20 1 0 -1.795679 1.816503 -0.013629 + 21 1 0 -3.198774 -2.585644 0.256120 + 22 1 0 -1.482156 -2.620174 0.478368 + 23 1 0 0.270097 -2.005396 -0.078973 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1072929 0.7706714 0.4585606 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.8100405029 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.7893036382 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.7903679389 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22517. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.50D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999974 -0.001116 -0.000513 -0.007137 Ang= -0.83 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7667 S= 0.5083 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10614483. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 550. + Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 838 86. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 550. + Iteration 1 A^-1*A deviation from orthogonality is 3.25D-11 for 696 645. + Error on total polarization charges = 0.03300 + SCF Done: E(UPBE1PBE) = -570.401692278 A.U. after 19 cycles + NFock= 19 Conv=0.97D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.67 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7672, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22517. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000671330 0.001941586 0.000053423 + 2 8 -0.002332594 -0.002037663 -0.000682649 + 3 6 0.005210307 -0.001684533 0.001832198 + 4 6 -0.001474040 0.000868129 -0.001170794 + 5 7 0.003928162 -0.002081403 0.002692107 + 6 6 -0.000042693 0.000016796 -0.000106653 + 7 6 -0.005364842 0.003821492 -0.002226956 + 8 6 0.004149416 -0.002106441 0.002159593 + 9 6 -0.002657990 -0.000472064 -0.003891698 + 10 7 -0.000410988 -0.001152879 0.000849942 + 11 8 0.001816808 0.001328508 0.001882363 + 12 6 -0.004026803 0.001162634 -0.002327426 + 13 1 0.000102488 -0.000033596 -0.000058544 + 14 1 0.000138095 -0.000027477 0.000023763 + 15 1 0.000045212 -0.000035083 0.000176106 + 16 1 0.000630149 0.000199385 0.000413287 + 17 1 -0.000380250 -0.000232317 0.000182863 + 18 1 0.000348833 0.000083558 0.000264234 + 19 1 -0.000048181 -0.000155891 -0.000447472 + 20 1 0.000141803 -0.000346021 -0.000057791 + 21 1 -0.000163253 0.000665134 -0.000360444 + 22 1 0.001278905 -0.000002427 0.000809431 + 23 1 -0.001559872 0.000280573 -0.000008882 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005364842 RMS 0.001772308 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004622132 RMS 0.001086654 + Search for a local minimum. + Step number 3 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 2 3 + DE= -1.57D-03 DEPred=-1.63D-03 R= 9.59D-01 + TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 8.4853D-01 1.3576D+00 + Trust test= 9.59D-01 RLast= 4.53D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00515 0.01079 0.01417 0.01517 0.01768 + Eigenvalues --- 0.01955 0.02061 0.02143 0.02178 0.02283 + Eigenvalues --- 0.02324 0.02404 0.02453 0.02549 0.02561 + Eigenvalues --- 0.02706 0.07510 0.07662 0.10088 0.10628 + Eigenvalues --- 0.14502 0.15999 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16094 + Eigenvalues --- 0.16498 0.20768 0.23548 0.23653 0.24489 + Eigenvalues --- 0.24995 0.24997 0.25000 0.25881 0.28048 + Eigenvalues --- 0.30082 0.34548 0.34568 0.34727 0.34828 + Eigenvalues --- 0.35083 0.35159 0.35925 0.36099 0.36463 + Eigenvalues --- 0.38754 0.41403 0.42352 0.43596 0.45038 + Eigenvalues --- 0.46243 0.46978 0.47496 0.54779 0.57068 + Eigenvalues --- 0.58864 0.62091 0.98887 + RFO step: Lambda=-6.42406324D-04 EMin= 5.15246437D-03 + Quartic linear search produced a step of 0.12308. + Iteration 1 RMS(Cart)= 0.04954077 RMS(Int)= 0.00167187 + Iteration 2 RMS(Cart)= 0.00288683 RMS(Int)= 0.00008457 + Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00008449 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008449 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.67193 -0.00181 -0.00046 -0.00509 -0.00555 2.66638 + R2 2.08102 -0.00003 0.00027 0.00018 0.00045 2.08147 + R3 2.06925 -0.00012 0.00009 -0.00022 -0.00013 2.06912 + R4 2.08121 -0.00006 0.00026 0.00009 0.00036 2.08157 + R5 2.54271 0.00135 0.00243 0.00410 0.00653 2.54924 + R6 2.63193 0.00046 -0.00086 0.00046 -0.00041 2.63152 + R7 2.64793 -0.00352 -0.00086 -0.00899 -0.00985 2.63808 + R8 2.63450 -0.00027 0.00233 0.00148 0.00381 2.63830 + R9 2.05377 -0.00058 -0.00013 -0.00175 -0.00188 2.05189 + R10 2.73813 -0.00026 -0.00046 -0.00097 -0.00142 2.73670 + R11 2.56247 -0.00462 0.00010 -0.00857 -0.00847 2.55400 + R12 2.07923 -0.00045 0.00010 -0.00123 -0.00113 2.07810 + R13 2.06891 -0.00038 0.00026 -0.00096 -0.00070 2.06821 + R14 2.07693 -0.00047 0.00010 -0.00131 -0.00121 2.07572 + R15 2.58667 0.00199 -0.00118 0.00373 0.00255 2.58922 + R16 2.05800 -0.00014 0.00021 -0.00018 0.00003 2.05803 + R17 2.80351 -0.00048 -0.00332 -0.00408 -0.00740 2.79611 + R18 2.72917 0.00228 0.00222 0.00756 0.00979 2.73896 + R19 2.55978 0.00048 0.00098 0.00165 0.00263 2.56242 + R20 2.32855 0.00281 0.00137 0.00417 0.00554 2.33409 + R21 1.91011 -0.00050 -0.00021 -0.00128 -0.00149 1.90861 + R22 1.90949 -0.00120 0.00007 -0.00270 -0.00262 1.90687 + R23 2.05367 -0.00043 -0.00066 -0.00156 -0.00221 2.05145 + A1 1.94259 -0.00000 0.00087 0.00030 0.00116 1.94375 + A2 1.85465 0.00014 -0.00008 0.00140 0.00132 1.85597 + A3 1.94230 0.00004 0.00083 0.00062 0.00145 1.94375 + A4 1.90547 0.00001 -0.00054 0.00003 -0.00051 1.90495 + A5 1.91138 -0.00019 -0.00062 -0.00228 -0.00290 1.90848 + A6 1.90618 0.00000 -0.00048 0.00004 -0.00044 1.90574 + A7 2.07565 -0.00298 0.00165 -0.01248 -0.01083 2.06482 + A8 2.00838 0.00033 -0.00215 0.00000 -0.00216 2.00622 + A9 2.16368 -0.00108 -0.00003 -0.00530 -0.00533 2.15835 + A10 2.11113 0.00076 0.00218 0.00529 0.00746 2.11858 + A11 2.09163 -0.00080 -0.00121 -0.00565 -0.00688 2.08475 + A12 2.13742 0.00091 0.00383 0.00849 0.01232 2.14974 + A13 2.05414 -0.00011 -0.00261 -0.00284 -0.00545 2.04869 + A14 2.09710 -0.00046 -0.00068 -0.00204 -0.00274 2.09436 + A15 2.09746 0.00071 -0.00087 0.00160 0.00071 2.09816 + A16 2.08845 -0.00025 0.00153 0.00027 0.00178 2.09023 + A17 1.93164 -0.00014 0.00007 -0.00086 -0.00079 1.93085 + A18 1.90807 0.00024 -0.00026 0.00133 0.00107 1.90913 + A19 1.92512 0.00007 0.00001 0.00052 0.00053 1.92565 + A20 1.89906 -0.00005 -0.00021 -0.00053 -0.00074 1.89831 + A21 1.89986 0.00003 0.00071 0.00072 0.00143 1.90129 + A22 1.89962 -0.00015 -0.00032 -0.00121 -0.00153 1.89809 + A23 2.12685 0.00115 0.00164 0.00634 0.00798 2.13484 + A24 2.03729 -0.00023 -0.00273 -0.00210 -0.00484 2.03245 + A25 2.11900 -0.00092 0.00109 -0.00420 -0.00313 2.11587 + A26 2.04008 -0.00135 0.00160 -0.00516 -0.00363 2.03645 + A27 2.09347 -0.00217 -0.00070 -0.00941 -0.01014 2.08333 + A28 2.14945 0.00352 -0.00087 0.01467 0.01374 2.16319 + A29 2.01454 0.00336 0.00146 0.01576 0.01675 2.03129 + A30 2.14380 -0.00125 0.00018 -0.00477 -0.00507 2.13872 + A31 2.12479 -0.00210 -0.00164 -0.01042 -0.01253 2.11226 + A32 2.08184 -0.00118 0.00084 -0.00786 -0.00703 2.07481 + A33 2.13063 0.00146 -0.00076 0.00892 0.00814 2.13877 + A34 2.05708 -0.00031 -0.00014 -0.00269 -0.00285 2.05423 + A35 2.04578 0.00036 -0.00103 0.00194 0.00091 2.04669 + A36 2.12110 -0.00163 0.00128 -0.01069 -0.00943 2.11167 + A37 2.11601 0.00127 -0.00025 0.00848 0.00820 2.12421 + D1 1.06402 -0.00005 0.00106 0.00353 0.00460 1.06861 + D2 3.13660 0.00005 0.00083 0.00458 0.00541 -3.14117 + D3 -1.07330 0.00016 0.00066 0.00581 0.00647 -1.06683 + D4 -3.13785 0.00001 -0.00044 0.00089 0.00043 -3.13742 + D5 0.00228 -0.00011 -0.00075 -0.00558 -0.00631 -0.00403 + D6 3.13523 -0.00008 0.00053 -0.00361 -0.00307 3.13216 + D7 -0.00751 0.00003 -0.00018 0.00104 0.00086 -0.00665 + D8 -0.00495 0.00004 0.00083 0.00266 0.00351 -0.00144 + D9 3.13550 0.00015 0.00012 0.00731 0.00744 -3.14024 + D10 -3.13449 -0.00001 -0.00022 -0.00070 -0.00093 -3.13542 + D11 -0.01894 -0.00022 -0.00009 -0.01203 -0.01209 -0.03102 + D12 0.00556 -0.00014 -0.00054 -0.00754 -0.00810 -0.00254 + D13 3.12111 -0.00035 -0.00042 -0.01888 -0.01926 3.10186 + D14 3.11745 -0.00002 -0.00228 -0.00329 -0.00555 3.11190 + D15 -0.00348 0.00014 -0.00056 0.00642 0.00585 0.00237 + D16 -0.02304 -0.00013 -0.00158 -0.00772 -0.00927 -0.03232 + D17 3.13921 0.00003 0.00014 0.00199 0.00213 3.14134 + D18 -1.98496 0.00019 0.00215 0.01733 0.01948 -1.96549 + D19 0.10654 0.00019 0.00177 0.01698 0.01875 0.12529 + D20 2.19470 0.00020 0.00121 0.01665 0.01786 2.21256 + D21 1.13608 0.00005 0.00043 0.00768 0.00811 1.14419 + D22 -3.05561 0.00004 0.00005 0.00734 0.00738 -3.04823 + D23 -0.96744 0.00005 -0.00051 0.00700 0.00649 -0.96095 + D24 0.01131 -0.00021 0.00001 -0.01036 -0.01036 0.00095 + D25 -3.13961 -0.00009 -0.00213 -0.00643 -0.00856 3.13502 + D26 -3.10972 -0.00006 0.00173 -0.00067 0.00107 -3.10865 + D27 0.02254 0.00007 -0.00042 0.00326 0.00287 0.02541 + D28 3.11063 0.00033 -0.00622 0.01041 0.00418 3.11481 + D29 -0.01051 0.00012 0.00026 0.00520 0.00546 -0.00505 + D30 -0.02120 0.00019 -0.00399 0.00628 0.00230 -0.01890 + D31 3.14084 -0.00001 0.00249 0.00107 0.00358 -3.13876 + D32 -2.93239 -0.00071 -0.02155 -0.09432 -0.11591 -3.04831 + D33 0.19824 0.00013 -0.02423 -0.03544 -0.05961 0.13863 + D34 0.18803 -0.00058 -0.02827 -0.08925 -0.11758 0.07045 + D35 -2.96452 0.00026 -0.03094 -0.03037 -0.06127 -3.02580 + D36 0.00196 0.00005 0.00000 0.00375 0.00375 0.00571 + D37 -3.11367 0.00031 -0.00015 0.01535 0.01527 -3.09839 + D38 -3.11784 -0.00010 0.00695 -0.00154 0.00537 -3.11247 + D39 0.04972 0.00015 0.00680 0.01007 0.01689 0.06661 + D40 3.10040 0.00013 -0.00217 0.01615 0.01392 3.11432 + D41 0.13935 0.00039 -0.00176 0.02716 0.02534 0.16469 + D42 -0.03036 -0.00070 0.00049 -0.04206 -0.04152 -0.07188 + D43 -2.99141 -0.00045 0.00090 -0.03106 -0.03010 -3.02151 + Item Value Threshold Converged? + Maximum Force 0.004622 0.000450 NO + RMS Force 0.001087 0.000300 NO + Maximum Displacement 0.281827 0.001800 NO + RMS Displacement 0.049904 0.001200 NO + Predicted change in Energy=-3.270582D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.204825 -2.394046 -0.784847 + 2 8 0 -2.268145 -0.986068 -0.851779 + 3 6 0 -1.186564 -0.278071 -0.466132 + 4 6 0 -1.327035 1.104469 -0.555710 + 5 7 0 -0.268223 1.928416 -0.169435 + 6 6 0 -0.387729 3.366439 -0.292277 + 7 6 0 0.883936 1.387352 0.284862 + 8 6 0 1.067428 0.033308 0.385991 + 9 6 0 2.390296 -0.423848 0.865946 + 10 7 0 2.604651 -1.762744 0.857527 + 11 8 0 3.245075 0.354977 1.299972 + 12 6 0 -0.006843 -0.860246 0.000965 + 13 1 0 -2.042003 -2.739813 0.248189 + 14 1 0 -3.173068 -2.763098 -1.138655 + 15 1 0 -1.407298 -2.791190 -1.432591 + 16 1 0 -2.231171 1.587821 -0.913341 + 17 1 0 0.301987 3.748464 -1.058861 + 18 1 0 -1.411868 3.622499 -0.581056 + 19 1 0 -0.159353 3.851659 0.666338 + 20 1 0 1.671411 2.086239 0.563246 + 21 1 0 3.503421 -2.114712 1.154888 + 22 1 0 1.968964 -2.411482 0.417905 + 23 1 0 0.082756 -1.937325 0.102754 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410989 0.000000 + 3 C 2.369765 1.349000 0.000000 + 4 C 3.614226 2.311643 1.392542 0.000000 + 5 N 4.776278 3.599931 2.408311 1.396130 0.000000 + 6 C 6.060335 4.774236 3.735080 2.463372 1.448200 + 7 C 4.998369 4.106177 2.761267 2.382221 1.351519 + 8 C 4.239169 3.700980 2.429723 2.787049 2.384092 + 9 C 5.265162 4.996774 3.819635 4.263263 3.697686 + 10 N 5.121230 5.221982 4.281313 5.067180 4.788812 + 11 O 6.450195 6.068281 4.812411 4.990941 4.120453 + 12 C 2.793057 2.420019 1.396012 2.431646 2.806063 + 13 H 1.101466 2.082472 2.702259 3.991984 5.011293 + 14 H 1.094931 2.014700 3.251745 4.325013 5.602483 + 15 H 1.101520 2.082514 2.701579 3.993936 5.016745 + 16 H 3.984027 2.574891 2.184663 1.085813 2.126633 + 17 H 6.640001 5.391127 4.333601 3.146042 2.104470 + 18 H 6.071995 4.695252 3.908761 2.519586 2.085012 + 19 H 6.730433 5.491384 4.403672 3.225513 2.099818 + 20 H 6.075814 5.192444 3.849364 3.347628 2.079401 + 21 H 6.035285 6.213817 5.291211 6.051659 5.685596 + 22 H 4.343666 4.647257 3.910284 4.916650 4.917792 + 23 H 2.495888 2.709753 2.165163 3.416665 3.891173 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.422191 0.000000 + 8 C 3.699634 1.370157 0.000000 + 9 C 4.839957 2.426361 1.479638 0.000000 + 10 N 6.048547 3.634820 2.410644 1.355973 0.000000 + 11 O 4.980104 2.769698 2.383480 1.235150 2.256245 + 12 C 4.253932 2.434292 1.449394 2.585519 2.892767 + 13 H 6.349412 5.059244 4.168663 5.038908 4.787207 + 14 H 6.785698 5.975945 5.303418 6.359366 6.194150 + 15 H 6.344780 5.065531 4.172445 5.030835 4.732660 + 16 H 2.635808 3.343616 3.871115 5.345150 6.143894 + 17 H 1.099683 2.778327 4.059048 5.047188 6.272816 + 18 H 1.094450 3.319098 4.468151 5.737873 6.870429 + 19 H 1.098425 2.703107 4.020372 4.982020 6.260815 + 20 H 2.571165 1.089063 2.147263 2.628490 3.971424 + 21 H 6.875926 4.459046 3.337552 2.044885 1.009995 + 22 H 6.280345 3.952989 2.605913 2.080612 1.009071 + 23 H 5.339225 3.424694 2.221081 2.863182 2.638203 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.706637 0.000000 + 13 H 6.215880 2.781325 0.000000 + 14 H 7.540680 3.865820 1.789745 0.000000 + 15 H 6.245786 2.782966 1.797363 1.790289 0.000000 + 16 H 6.033899 3.431709 4.484790 4.457402 4.485991 + 17 H 5.073619 4.739073 7.021424 7.381247 6.769667 + 18 H 5.991835 4.733693 6.446993 6.647450 6.469972 + 19 H 4.921221 4.761096 6.867803 7.489693 7.077451 + 20 H 2.452846 3.437218 6.097498 7.062685 6.103370 + 21 H 2.487399 3.902201 5.653723 7.089164 5.591764 + 22 H 3.171718 2.546367 4.027960 5.383959 3.868806 + 23 H 4.085124 1.085582 2.275904 3.580976 2.303613 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.332633 0.000000 + 18 H 2.218465 1.783666 0.000000 + 19 H 3.451490 1.788797 1.782498 0.000000 + 20 H 4.202247 2.696209 3.629894 2.545394 0.000000 + 21 H 7.132451 7.037520 7.751719 7.017989 4.621070 + 22 H 5.950443 6.550158 6.988338 6.619546 4.509895 + 23 H 4.337437 5.807375 5.797684 5.821390 4.350281 + 21 22 23 + 21 H 0.000000 + 22 H 1.727939 0.000000 + 23 H 3.583210 1.970260 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.779143 -2.197734 -0.027729 + 2 8 0 2.710301 -0.788535 -0.010139 + 3 6 0 1.492804 -0.207608 -0.005052 + 4 6 0 1.506438 1.184814 0.007210 + 5 7 0 0.297512 1.883132 0.001860 + 6 6 0 0.297156 3.330474 0.051704 + 7 6 0 -0.875547 1.212060 -0.012311 + 8 6 0 -0.936334 -0.156722 -0.020827 + 9 6 0 -2.286393 -0.761923 -0.000756 + 10 7 0 -2.339691 -2.112800 0.103891 + 11 8 0 -3.316802 -0.091627 -0.121398 + 12 6 0 0.294035 -0.922837 -0.020913 + 13 1 0 2.307217 -2.611338 -0.932962 + 14 1 0 3.843628 -2.454143 -0.028574 + 15 1 0 2.302318 -2.634031 0.864251 + 16 1 0 2.421063 1.769899 0.018430 + 17 1 0 -0.121646 3.685232 1.004623 + 18 1 0 1.324210 3.697361 -0.039799 + 19 1 0 -0.299269 3.740657 -0.774470 + 20 1 0 -1.780822 1.817474 -0.009357 + 21 1 0 -3.242563 -2.563592 0.145114 + 22 1 0 -1.525526 -2.674258 0.304207 + 23 1 0 0.290837 -2.007419 -0.067378 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1099069 0.7704729 0.4579196 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.8887010978 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.8679685769 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.8690536505 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22500. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.42D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999997 -0.000144 0.000065 0.002578 Ang= -0.30 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5085 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10479483. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 977. + Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 778 151. + Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 977. + Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 903 222. + Error on total polarization charges = 0.03298 + SCF Done: E(UPBE1PBE) = -570.401995375 A.U. after 16 cycles + NFock= 16 Conv=0.75D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7673, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22500. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000232324 0.000124360 -0.000116996 + 2 8 -0.000011990 -0.000135526 -0.000077530 + 3 6 0.000116618 -0.002530947 0.000843121 + 4 6 0.001090874 0.003276740 -0.000494299 + 5 7 0.001274813 -0.003994014 0.001415097 + 6 6 -0.000139807 0.000719213 -0.000041871 + 7 6 -0.003191046 0.004540170 -0.001582651 + 8 6 0.001851429 -0.003378249 -0.001537536 + 9 6 -0.001834081 -0.000436798 0.005152995 + 10 7 -0.001127394 0.000474029 -0.001625093 + 11 8 0.001231241 0.000724531 -0.001498695 + 12 6 0.000215018 0.002390519 -0.000240961 + 13 1 -0.000126460 -0.000059032 -0.000091485 + 14 1 0.000036433 -0.000122518 -0.000008625 + 15 1 -0.000102320 -0.000021638 0.000032041 + 16 1 -0.000140254 -0.000382622 -0.000002660 + 17 1 -0.000132521 -0.000048015 0.000006738 + 18 1 0.000095749 -0.000007397 0.000203177 + 19 1 0.000166906 -0.000115293 -0.000209418 + 20 1 0.000462820 -0.000635772 0.000095057 + 21 1 0.000364063 0.000382514 -0.000145777 + 22 1 0.000425556 -0.000462812 0.000160459 + 23 1 -0.000293322 -0.000301441 -0.000235089 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.005152995 RMS 0.001405690 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003003569 RMS 0.000618676 + Search for a local minimum. + Step number 4 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 3 4 + DE= -3.03D-04 DEPred=-3.27D-04 R= 9.27D-01 + TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.4270D+00 6.2282D-01 + Trust test= 9.27D-01 RLast= 2.08D-01 DXMaxT set to 8.49D-01 + ITU= 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00382 0.01060 0.01414 0.01745 0.01911 + Eigenvalues --- 0.02035 0.02110 0.02168 0.02280 0.02308 + Eigenvalues --- 0.02401 0.02435 0.02544 0.02560 0.02702 + Eigenvalues --- 0.02950 0.07513 0.07658 0.10085 0.10612 + Eigenvalues --- 0.14243 0.15926 0.15998 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16100 + Eigenvalues --- 0.16177 0.20283 0.23359 0.23592 0.24346 + Eigenvalues --- 0.24808 0.24988 0.24999 0.25775 0.28461 + Eigenvalues --- 0.30550 0.34550 0.34574 0.34724 0.34801 + Eigenvalues --- 0.35083 0.35141 0.35929 0.36081 0.36497 + Eigenvalues --- 0.38897 0.41600 0.42312 0.43542 0.44733 + Eigenvalues --- 0.46242 0.46567 0.47139 0.54783 0.56016 + Eigenvalues --- 0.57132 0.62064 0.98438 + RFO step: Lambda=-4.73554419D-04 EMin= 3.81833887D-03 + Quartic linear search produced a step of -0.10401. + Iteration 1 RMS(Cart)= 0.03767221 RMS(Int)= 0.00117979 + Iteration 2 RMS(Cart)= 0.00145826 RMS(Int)= 0.00010772 + Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00010770 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010770 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66638 0.00004 0.00058 -0.00428 -0.00370 2.66268 + R2 2.08147 -0.00008 -0.00005 0.00007 0.00002 2.08149 + R3 2.06912 0.00001 0.00001 -0.00008 -0.00006 2.06906 + R4 2.08157 -0.00009 -0.00004 -0.00003 -0.00007 2.08150 + R5 2.54924 0.00054 -0.00068 0.00490 0.00422 2.55346 + R6 2.63152 0.00150 0.00004 0.00305 0.00309 2.63461 + R7 2.63808 -0.00044 0.00102 -0.00832 -0.00730 2.63078 + R8 2.63830 -0.00138 -0.00040 0.00004 -0.00036 2.63794 + R9 2.05189 -0.00005 0.00020 -0.00155 -0.00136 2.05053 + R10 2.73670 0.00055 0.00015 0.00035 0.00050 2.73720 + R11 2.55400 -0.00300 0.00088 -0.01155 -0.01067 2.54333 + R12 2.07810 -0.00011 0.00012 -0.00119 -0.00107 2.07702 + R13 2.06821 -0.00015 0.00007 -0.00104 -0.00097 2.06724 + R14 2.07572 -0.00019 0.00013 -0.00148 -0.00136 2.07437 + R15 2.58922 0.00193 -0.00027 0.00617 0.00591 2.59513 + R16 2.05803 -0.00005 -0.00000 -0.00015 -0.00015 2.05788 + R17 2.79611 -0.00039 0.00077 -0.00556 -0.00479 2.79132 + R18 2.73896 -0.00029 -0.00102 0.00678 0.00577 2.74472 + R19 2.56242 -0.00042 -0.00027 0.00103 0.00076 2.56317 + R20 2.33409 0.00078 -0.00058 0.00459 0.00402 2.33811 + R21 1.90861 0.00015 0.00016 -0.00082 -0.00066 1.90795 + R22 1.90687 -0.00003 0.00027 -0.00223 -0.00196 1.90491 + R23 2.05145 0.00025 0.00023 -0.00077 -0.00054 2.05091 + A1 1.94375 0.00010 -0.00012 0.00105 0.00093 1.94468 + A2 1.85597 0.00011 -0.00014 0.00176 0.00162 1.85759 + A3 1.94375 0.00005 -0.00015 0.00104 0.00089 1.94464 + A4 1.90495 -0.00015 0.00005 -0.00104 -0.00098 1.90397 + A5 1.90848 -0.00001 0.00030 -0.00196 -0.00166 1.90683 + A6 1.90574 -0.00012 0.00005 -0.00083 -0.00078 1.90495 + A7 2.06482 0.00128 0.00113 -0.00552 -0.00439 2.06042 + A8 2.00622 -0.00041 0.00022 -0.00219 -0.00196 2.00426 + A9 2.15835 0.00113 0.00055 -0.00076 -0.00021 2.15814 + A10 2.11858 -0.00072 -0.00078 0.00294 0.00217 2.12075 + A11 2.08475 -0.00011 0.00072 -0.00586 -0.00517 2.07959 + A12 2.14974 -0.00035 -0.00128 0.00634 0.00505 2.15479 + A13 2.04869 0.00047 0.00057 -0.00049 0.00007 2.04877 + A14 2.09436 -0.00035 0.00029 -0.00281 -0.00253 2.09183 + A15 2.09816 0.00101 -0.00007 0.00389 0.00379 2.10195 + A16 2.09023 -0.00066 -0.00018 -0.00139 -0.00158 2.08864 + A17 1.93085 0.00000 0.00008 -0.00062 -0.00054 1.93032 + A18 1.90913 0.00006 -0.00011 0.00139 0.00128 1.91041 + A19 1.92565 -0.00010 -0.00005 -0.00018 -0.00024 1.92541 + A20 1.89831 0.00002 0.00008 -0.00013 -0.00005 1.89826 + A21 1.90129 -0.00002 -0.00015 0.00045 0.00030 1.90159 + A22 1.89809 0.00003 0.00016 -0.00092 -0.00077 1.89732 + A23 2.13484 0.00007 -0.00083 0.00545 0.00461 2.13945 + A24 2.03245 0.00078 0.00050 0.00198 0.00247 2.03492 + A25 2.11587 -0.00085 0.00033 -0.00737 -0.00706 2.10882 + A26 2.03645 -0.00057 0.00038 -0.00584 -0.00549 2.03096 + A27 2.08333 -0.00075 0.00105 -0.01030 -0.00926 2.07407 + A28 2.16319 0.00133 -0.00143 0.01637 0.01492 2.17811 + A29 2.03129 -0.00004 -0.00174 0.01370 0.01134 2.04264 + A30 2.13872 -0.00002 0.00053 -0.00321 -0.00330 2.13542 + A31 2.11226 0.00014 0.00130 -0.00804 -0.00735 2.10492 + A32 2.07481 -0.00098 0.00073 -0.01186 -0.01116 2.06365 + A33 2.13877 0.00109 -0.00085 0.01254 0.01166 2.15043 + A34 2.05423 -0.00015 0.00030 -0.00346 -0.00320 2.05103 + A35 2.04669 0.00051 -0.00010 0.00388 0.00378 2.05047 + A36 2.11167 -0.00066 0.00098 -0.01206 -0.01110 2.10057 + A37 2.12421 0.00015 -0.00085 0.00779 0.00691 2.13112 + D1 1.06861 0.00011 -0.00048 0.00687 0.00640 1.07501 + D2 -3.14117 0.00005 -0.00056 0.00727 0.00671 -3.13447 + D3 -1.06683 0.00000 -0.00067 0.00791 0.00724 -1.05959 + D4 -3.13742 -0.00003 -0.00004 -0.00072 -0.00077 -3.13819 + D5 -0.00403 0.00007 0.00066 -0.00213 -0.00148 -0.00551 + D6 3.13216 -0.00000 0.00032 -0.00300 -0.00265 3.12951 + D7 -0.00665 0.00011 -0.00009 0.00501 0.00493 -0.00172 + D8 -0.00144 -0.00011 -0.00037 -0.00161 -0.00195 -0.00338 + D9 -3.14024 0.00001 -0.00077 0.00640 0.00563 -3.13461 + D10 -3.13542 -0.00002 0.00010 -0.00186 -0.00175 -3.13717 + D11 -0.03102 -0.00009 0.00126 -0.01360 -0.01230 -0.04332 + D12 -0.00254 0.00008 0.00084 -0.00338 -0.00252 -0.00506 + D13 3.10186 0.00002 0.00200 -0.01512 -0.01307 3.08878 + D14 3.11190 0.00009 0.00058 -0.00019 0.00035 3.11225 + D15 0.00237 0.00016 -0.00061 0.01093 0.01031 0.01269 + D16 -0.03232 -0.00002 0.00096 -0.00773 -0.00677 -0.03908 + D17 3.14134 0.00005 -0.00022 0.00339 0.00320 -3.13865 + D18 -1.96549 0.00013 -0.00203 0.02793 0.02590 -1.93958 + D19 0.12529 0.00020 -0.00195 0.02827 0.02632 0.15161 + D20 2.21256 0.00021 -0.00186 0.02789 0.02603 2.23859 + D21 1.14419 0.00009 -0.00084 0.01695 0.01611 1.16030 + D22 -3.04823 0.00016 -0.00077 0.01730 0.01653 -3.03169 + D23 -0.96095 0.00017 -0.00068 0.01691 0.01624 -0.94471 + D24 0.00095 -0.00020 0.00108 -0.01536 -0.01434 -0.01339 + D25 3.13502 -0.00002 0.00089 -0.00661 -0.00575 3.12927 + D26 -3.10865 -0.00014 -0.00011 -0.00424 -0.00437 -3.11303 + D27 0.02541 0.00005 -0.00030 0.00451 0.00422 0.02963 + D28 3.11481 0.00041 -0.00043 0.02194 0.02142 3.13623 + D29 -0.00505 0.00018 -0.00057 0.01011 0.00956 0.00451 + D30 -0.01890 0.00022 -0.00024 0.01273 0.01243 -0.00647 + D31 -3.13876 -0.00002 -0.00037 0.00091 0.00057 -3.13819 + D32 -3.04831 0.00070 0.01206 -0.05973 -0.04767 -3.09598 + D33 0.13863 -0.00119 0.00620 -0.12088 -0.11476 0.02387 + D34 0.07045 0.00092 0.01223 -0.04768 -0.03537 0.03508 + D35 -3.02580 -0.00098 0.00637 -0.10884 -0.10246 -3.12826 + D36 0.00571 -0.00012 -0.00039 -0.00063 -0.00102 0.00469 + D37 -3.09839 -0.00004 -0.00159 0.01165 0.01013 -3.08826 + D38 -3.11247 -0.00034 -0.00056 -0.01304 -0.01366 -3.12613 + D39 0.06661 -0.00026 -0.00176 -0.00076 -0.00250 0.06410 + D40 3.11432 -0.00117 -0.00145 -0.04910 -0.05050 3.06382 + D41 0.16469 -0.00090 -0.00264 -0.03141 -0.03400 0.13069 + D42 -0.07188 0.00069 0.00432 0.01118 0.01545 -0.05642 + D43 -3.02151 0.00095 0.00313 0.02887 0.03195 -2.98955 + Item Value Threshold Converged? + Maximum Force 0.003004 0.000450 NO + RMS Force 0.000619 0.000300 NO + Maximum Displacement 0.220943 0.001800 NO + RMS Displacement 0.037456 0.001200 NO + Predicted change in Energy=-2.455016D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.208611 -2.389654 -0.801598 + 2 8 0 -2.276331 -0.983502 -0.860940 + 3 6 0 -1.190637 -0.278115 -0.474253 + 4 6 0 -1.332294 1.106438 -0.555977 + 5 7 0 -0.269882 1.922960 -0.164543 + 6 6 0 -0.387098 3.362252 -0.277459 + 7 6 0 0.881807 1.380551 0.272243 + 8 6 0 1.069522 0.023749 0.371053 + 9 6 0 2.390030 -0.421862 0.860465 + 10 7 0 2.609307 -1.759413 0.911675 + 11 8 0 3.277005 0.374942 1.190962 + 12 6 0 -0.013701 -0.863284 -0.015467 + 13 1 0 -2.047004 -2.741471 0.229598 + 14 1 0 -3.174132 -2.761619 -1.159670 + 15 1 0 -1.408004 -2.781492 -1.448712 + 16 1 0 -2.236598 1.595897 -0.902527 + 17 1 0 0.283046 3.744578 -1.060265 + 18 1 0 -1.416912 3.624777 -0.536808 + 19 1 0 -0.131113 3.841512 0.676345 + 20 1 0 1.673146 2.075091 0.550233 + 21 1 0 3.527879 -2.083054 1.177883 + 22 1 0 1.967210 -2.438995 0.534823 + 23 1 0 0.059165 -1.941288 0.086838 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.409032 0.000000 + 3 C 2.366859 1.351233 0.000000 + 4 C 3.612606 2.313451 1.394178 0.000000 + 5 N 4.771074 3.599767 2.405917 1.395940 0.000000 + 6 C 6.056158 4.774435 3.733185 2.461639 1.448465 + 7 C 4.991820 4.104471 2.757436 2.379776 1.345874 + 8 C 4.236246 3.705009 2.431868 2.792905 2.384925 + 9 C 5.270878 5.005357 3.824043 4.265877 3.691065 + 10 N 5.152169 5.254870 4.307507 5.089531 4.796649 + 11 O 6.457962 6.074143 4.812406 4.983225 4.100508 + 12 C 2.786653 2.418423 1.392151 2.431182 2.801965 + 13 H 1.101479 2.081422 2.701276 3.991784 5.007037 + 14 H 1.094899 2.014196 3.251437 4.326508 5.600912 + 15 H 1.101484 2.081402 2.695128 3.989825 5.007621 + 16 H 3.986927 2.580040 2.188464 1.085096 2.125926 + 17 H 6.626014 5.380044 4.324027 3.134232 2.103886 + 18 H 6.072090 4.698925 3.909946 2.519833 2.085771 + 19 H 6.732588 5.499633 4.406562 3.231422 2.099332 + 20 H 6.068725 5.190834 3.845568 3.345842 2.075911 + 21 H 6.076156 6.249373 5.315237 6.066335 5.680955 + 22 H 4.384740 4.698325 3.957226 4.964541 4.951802 + 23 H 2.476521 2.696326 2.154756 3.411452 3.886371 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.416492 0.000000 + 8 C 3.699718 1.373285 0.000000 + 9 C 4.829785 2.422691 1.477103 0.000000 + 10 N 6.051771 3.640398 2.417205 1.356373 0.000000 + 11 O 4.950347 2.755407 2.380876 1.237275 2.253728 + 12 C 4.250085 2.433004 1.452445 2.596157 2.922809 + 13 H 6.345693 5.056759 4.168834 5.046369 4.807380 + 14 H 6.785841 5.971481 5.301884 6.365163 6.224392 + 15 H 6.337166 5.052476 4.161617 5.032416 4.770205 + 16 H 2.632750 3.339298 3.876092 5.346511 6.167028 + 17 H 1.099114 2.778977 4.063469 5.048545 6.292373 + 18 H 1.093937 3.312888 4.469225 5.728915 6.877357 + 19 H 1.097707 2.691772 4.013732 4.956452 6.239843 + 20 H 2.566410 1.088981 2.145803 2.616283 3.963642 + 21 H 6.862684 4.451791 3.336632 2.038386 1.009646 + 22 H 6.313243 3.979444 2.626361 2.086539 1.008037 + 23 H 5.334735 3.427204 2.227773 2.887921 2.686385 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.717180 0.000000 + 13 H 6.243502 2.778841 0.000000 + 14 H 7.548553 3.860206 1.789103 0.000000 + 15 H 6.235404 2.770882 1.796287 1.789734 0.000000 + 16 H 6.022728 3.431577 4.486693 4.464643 4.488476 + 17 H 5.038478 4.734137 7.011541 7.368348 6.752786 + 18 H 5.964854 4.731120 6.443098 6.652957 6.470852 + 19 H 4.888477 4.756837 6.870654 7.498817 7.071810 + 20 H 2.423511 3.435043 6.094389 7.057877 6.088978 + 21 H 2.470800 3.931248 5.693160 7.130326 5.634692 + 22 H 3.172431 2.590307 4.037148 5.422987 3.929858 + 23 H 4.115642 1.085296 2.257569 3.561029 2.283952 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.315165 0.000000 + 18 H 2.218556 1.782755 0.000000 + 19 H 3.459580 1.787942 1.781009 0.000000 + 20 H 4.198361 2.704305 3.623761 2.528141 0.000000 + 21 H 7.147866 7.035591 7.744060 6.981422 4.596102 + 22 H 6.001528 6.604339 7.026380 6.623274 4.523680 + 23 H 4.331403 5.804743 5.792134 5.815884 4.353271 + 21 22 23 + 21 H 0.000000 + 22 H 1.725081 0.000000 + 23 H 3.639019 2.022138 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.793256 -2.184077 -0.007389 + 2 8 0 2.721410 -0.776903 0.000940 + 3 6 0 1.498091 -0.203039 0.000262 + 4 6 0 1.505289 1.191114 0.004477 + 5 7 0 0.289813 1.877438 -0.010581 + 6 6 0 0.278780 3.325281 0.030399 + 7 6 0 -0.874388 1.202160 -0.014213 + 8 6 0 -0.933473 -0.169845 -0.019060 + 9 6 0 -2.283912 -0.768290 -0.015535 + 10 7 0 -2.358362 -2.121681 0.034845 + 11 8 0 -3.312651 -0.081105 -0.033547 + 12 6 0 0.307543 -0.924468 -0.014583 + 13 1 0 2.329683 -2.605208 -0.913483 + 14 1 0 3.857803 -2.439911 0.002167 + 15 1 0 2.309711 -2.616827 0.882655 + 16 1 0 2.413620 1.784697 0.009609 + 17 1 0 -0.122207 3.681940 0.989594 + 18 1 0 1.299620 3.700920 -0.085703 + 19 1 0 -0.338303 3.724970 -0.784720 + 20 1 0 -1.784647 1.799914 -0.014168 + 21 1 0 -3.270937 -2.547541 0.107203 + 22 1 0 -1.555381 -2.713830 0.178781 + 23 1 0 0.323697 -2.008374 -0.067066 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1143162 0.7674843 0.4572233 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.8180465353 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.7973299975 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.7984356625 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9938 LenP2D= 22492. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.39D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 0.000000 0.000045 -0.001340 Ang= 0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10569387. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1623. + Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1651 219. + Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 966. + Iteration 1 A^-1*A deviation from orthogonality is 5.79D-15 for 1163 771. + Error on total polarization charges = 0.03294 + SCF Done: E(UPBE1PBE) = -570.401979787 A.U. after 16 cycles + NFock= 16 Conv=0.56D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7674 S= 0.5087 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.69 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7674, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9938 LenP2D= 22492. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000592589 -0.001053523 -0.000170715 + 2 8 0.001536711 0.001286663 0.000432375 + 3 6 -0.002861576 -0.001287154 -0.000213067 + 4 6 0.001742407 0.002613099 -0.000057884 + 5 7 -0.000930811 -0.002660336 -0.000403683 + 6 6 -0.000180135 0.000983994 -0.000203332 + 7 6 -0.000224664 0.001692763 0.000484629 + 8 6 -0.001363477 -0.002046857 0.000231762 + 9 6 0.003212033 0.000900460 -0.003861846 + 10 7 -0.001454721 0.000790391 0.000285214 + 11 8 -0.001359885 -0.000428809 0.001943776 + 12 6 0.002585228 0.001448858 0.001863939 + 13 1 -0.000167161 -0.000074581 0.000000088 + 14 1 -0.000063200 -0.000071682 -0.000041608 + 15 1 -0.000090488 -0.000044068 -0.000103610 + 16 1 -0.000516577 -0.000362879 -0.000228291 + 17 1 0.000034148 0.000087672 -0.000250244 + 18 1 -0.000267613 -0.000101271 0.000110756 + 19 1 0.000329568 -0.000128011 0.000092398 + 20 1 0.000318590 -0.000371860 0.000104769 + 21 1 0.000407836 -0.000072884 0.000274994 + 22 1 -0.001272088 -0.000533140 -0.000096043 + 23 1 0.001178465 -0.000566842 -0.000194377 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.003861846 RMS 0.001178057 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.003698257 RMS 0.000863711 + Search for a local minimum. + Step number 5 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 + DE= 1.56D-05 DEPred=-2.46D-04 R=-6.35D-02 + Trust test=-6.35D-02 RLast= 1.96D-01 DXMaxT set to 4.24D-01 + ITU= -1 1 1 1 0 + Eigenvalues --- 0.00411 0.01025 0.01412 0.01728 0.01935 + Eigenvalues --- 0.02066 0.02149 0.02246 0.02271 0.02305 + Eigenvalues --- 0.02401 0.02416 0.02539 0.02588 0.02706 + Eigenvalues --- 0.04363 0.07517 0.07651 0.10077 0.10599 + Eigenvalues --- 0.14609 0.15691 0.15998 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16093 + Eigenvalues --- 0.16254 0.20797 0.23069 0.23587 0.24560 + Eigenvalues --- 0.24933 0.24989 0.25166 0.26583 0.28781 + Eigenvalues --- 0.33745 0.34552 0.34603 0.34736 0.34788 + Eigenvalues --- 0.35083 0.35151 0.35937 0.36081 0.36678 + Eigenvalues --- 0.39039 0.42282 0.43058 0.43696 0.44609 + Eigenvalues --- 0.46240 0.46496 0.48708 0.54738 0.54788 + Eigenvalues --- 0.57122 0.62122 0.98296 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 + RFO step: Lambda=-3.57447381D-04. + DidBck=T Rises=T En-DIIS coefs: 0.49203 0.50797 + Iteration 1 RMS(Cart)= 0.01550701 RMS(Int)= 0.00023262 + Iteration 2 RMS(Cart)= 0.00027677 RMS(Int)= 0.00002720 + Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002720 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66268 0.00119 0.00188 0.00050 0.00238 2.66506 + R2 2.08149 0.00000 -0.00001 -0.00016 -0.00017 2.08132 + R3 2.06906 0.00009 0.00003 0.00006 0.00009 2.06915 + R4 2.08150 0.00001 0.00003 -0.00017 -0.00014 2.08137 + R5 2.55346 -0.00056 -0.00214 0.00011 -0.00203 2.55142 + R6 2.63461 0.00118 -0.00157 0.00300 0.00143 2.63604 + R7 2.63078 0.00157 0.00371 -0.00015 0.00355 2.63434 + R8 2.63794 -0.00115 0.00018 -0.00235 -0.00216 2.63578 + R9 2.05053 0.00034 0.00069 0.00006 0.00075 2.05128 + R10 2.73720 0.00086 -0.00025 0.00154 0.00128 2.73848 + R11 2.54333 0.00015 0.00542 -0.00384 0.00157 2.54491 + R12 2.07702 0.00023 0.00055 -0.00010 0.00044 2.07747 + R13 2.06724 0.00020 0.00049 -0.00019 0.00031 2.06755 + R14 2.07437 0.00010 0.00069 -0.00039 0.00030 2.07466 + R15 2.59513 0.00056 -0.00300 0.00325 0.00025 2.59538 + R16 2.05788 0.00002 0.00008 -0.00013 -0.00005 2.05783 + R17 2.79132 -0.00110 0.00243 -0.00193 0.00050 2.79182 + R18 2.74472 -0.00238 -0.00293 -0.00165 -0.00458 2.74014 + R19 2.56317 -0.00054 -0.00038 -0.00073 -0.00111 2.56206 + R20 2.33811 -0.00073 -0.00204 0.00037 -0.00167 2.33644 + R21 1.90795 0.00047 0.00034 0.00041 0.00074 1.90870 + R22 1.90491 0.00120 0.00099 0.00056 0.00155 1.90647 + R23 2.05091 0.00062 0.00027 0.00093 0.00121 2.05212 + A1 1.94468 0.00013 -0.00047 0.00059 0.00012 1.94479 + A2 1.85759 -0.00004 -0.00082 0.00031 -0.00051 1.85708 + A3 1.94464 0.00006 -0.00045 0.00031 -0.00015 1.94450 + A4 1.90397 -0.00013 0.00050 -0.00082 -0.00032 1.90365 + A5 1.90683 0.00008 0.00084 0.00029 0.00113 1.90795 + A6 1.90495 -0.00013 0.00040 -0.00074 -0.00034 1.90461 + A7 2.06042 0.00296 0.00223 0.00492 0.00715 2.06758 + A8 2.00426 -0.00059 0.00100 -0.00136 -0.00037 2.00389 + A9 2.15814 0.00161 0.00011 0.00385 0.00395 2.16209 + A10 2.12075 -0.00102 -0.00110 -0.00245 -0.00355 2.11720 + A11 2.07959 0.00021 0.00262 -0.00054 0.00209 2.08167 + A12 2.15479 -0.00070 -0.00257 -0.00232 -0.00488 2.14990 + A13 2.04877 0.00049 -0.00004 0.00283 0.00280 2.05156 + A14 2.09183 -0.00039 0.00128 -0.00132 -0.00003 2.09180 + A15 2.10195 0.00051 -0.00193 0.00286 0.00095 2.10290 + A16 2.08864 -0.00012 0.00080 -0.00163 -0.00083 2.08782 + A17 1.93032 0.00012 0.00027 0.00017 0.00044 1.93076 + A18 1.91041 -0.00018 -0.00065 0.00011 -0.00054 1.90987 + A19 1.92541 -0.00029 0.00012 -0.00107 -0.00094 1.92447 + A20 1.89826 0.00009 0.00003 0.00050 0.00052 1.89879 + A21 1.90159 0.00005 -0.00015 -0.00021 -0.00037 1.90122 + A22 1.89732 0.00023 0.00039 0.00053 0.00092 1.89824 + A23 2.13945 -0.00079 -0.00234 -0.00103 -0.00337 2.13608 + A24 2.03492 0.00091 -0.00125 0.00484 0.00359 2.03851 + A25 2.10882 -0.00012 0.00358 -0.00381 -0.00022 2.10859 + A26 2.03096 0.00186 0.00279 0.00076 0.00356 2.03452 + A27 2.07407 0.00083 0.00470 -0.00137 0.00334 2.07741 + A28 2.17811 -0.00269 -0.00758 0.00070 -0.00687 2.17124 + A29 2.04264 -0.00370 -0.00576 -0.00405 -0.00967 2.03297 + A30 2.13542 0.00177 0.00168 0.00194 0.00376 2.13919 + A31 2.10492 0.00197 0.00373 0.00214 0.00602 2.11093 + A32 2.06365 0.00018 0.00567 -0.00376 0.00191 2.06556 + A33 2.15043 -0.00044 -0.00592 0.00383 -0.00209 2.14834 + A34 2.05103 0.00035 0.00163 0.00020 0.00183 2.05286 + A35 2.05047 0.00026 -0.00192 0.00250 0.00057 2.05105 + A36 2.10057 0.00088 0.00564 -0.00157 0.00407 2.10464 + A37 2.13112 -0.00112 -0.00351 -0.00085 -0.00436 2.12676 + D1 1.07501 0.00015 -0.00325 0.00378 0.00053 1.07554 + D2 -3.13447 0.00004 -0.00341 0.00331 -0.00010 -3.13457 + D3 -1.05959 -0.00010 -0.00368 0.00277 -0.00091 -1.06049 + D4 -3.13819 -0.00014 0.00039 -0.00315 -0.00277 -3.14096 + D5 -0.00551 0.00012 0.00075 0.00301 0.00377 -0.00174 + D6 3.12951 0.00008 0.00135 0.00068 0.00200 3.13151 + D7 -0.00172 0.00011 -0.00251 0.00446 0.00194 0.00022 + D8 -0.00338 -0.00019 0.00099 -0.00538 -0.00440 -0.00778 + D9 -3.13461 -0.00017 -0.00286 -0.00159 -0.00445 -3.13906 + D10 -3.13717 -0.00013 0.00089 -0.00332 -0.00245 -3.13962 + D11 -0.04332 0.00011 0.00625 -0.00148 0.00476 -0.03856 + D12 -0.00506 0.00015 0.00128 0.00325 0.00452 -0.00054 + D13 3.08878 0.00039 0.00664 0.00509 0.01173 3.10051 + D14 3.11225 0.00004 -0.00018 0.00246 0.00230 3.11455 + D15 0.01269 0.00003 -0.00524 0.00488 -0.00036 0.01233 + D16 -0.03908 0.00001 0.00344 -0.00112 0.00231 -0.03677 + D17 -3.13865 0.00000 -0.00162 0.00129 -0.00035 -3.13900 + D18 -1.93958 0.00014 -0.01316 0.01603 0.00287 -1.93671 + D19 0.15161 0.00020 -0.01337 0.01682 0.00345 0.15506 + D20 2.23859 0.00019 -0.01322 0.01688 0.00366 2.24225 + D21 1.16030 0.00016 -0.00818 0.01374 0.00555 1.16586 + D22 -3.03169 0.00022 -0.00840 0.01453 0.00613 -3.02556 + D23 -0.94471 0.00021 -0.00825 0.01459 0.00634 -0.93837 + D24 -0.01339 0.00017 0.00728 -0.00234 0.00498 -0.00841 + D25 3.12927 -0.00001 0.00292 -0.00095 0.00199 3.13126 + D26 -3.11303 0.00017 0.00222 0.00007 0.00230 -3.11073 + D27 0.02963 -0.00001 -0.00214 0.00146 -0.00069 0.02894 + D28 3.13623 -0.00015 -0.01088 0.00897 -0.00185 3.13438 + D29 0.00451 -0.00021 -0.00486 0.00017 -0.00470 -0.00018 + D30 -0.00647 0.00004 -0.00632 0.00753 0.00125 -0.00522 + D31 -3.13819 -0.00002 -0.00029 -0.00128 -0.00159 -3.13978 + D32 -3.09598 -0.00079 0.02422 -0.01246 0.01177 -3.08421 + D33 0.02387 0.00114 0.05829 -0.01040 0.04793 0.07180 + D34 0.03508 -0.00070 0.01797 -0.00308 0.01486 0.04994 + D35 -3.12826 0.00122 0.05205 -0.00102 0.05102 -3.07724 + D36 0.00469 0.00004 0.00052 -0.00060 -0.00008 0.00461 + D37 -3.08826 -0.00026 -0.00515 -0.00246 -0.00764 -3.09590 + D38 -3.12613 -0.00005 0.00694 -0.01021 -0.00323 -3.12936 + D39 0.06410 -0.00036 0.00127 -0.01207 -0.01079 0.05331 + D40 3.06382 0.00104 0.02565 -0.00385 0.02179 3.08562 + D41 0.13069 0.00054 0.01727 -0.00534 0.01193 0.14262 + D42 -0.05642 -0.00084 -0.00785 -0.00587 -0.01371 -0.07014 + D43 -2.98955 -0.00134 -0.01623 -0.00736 -0.02358 -3.01314 + Item Value Threshold Converged? + Maximum Force 0.003698 0.000450 NO + RMS Force 0.000864 0.000300 NO + Maximum Displacement 0.095293 0.001800 NO + RMS Displacement 0.015587 0.001200 NO + Predicted change in Energy=-1.800417D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.211434 -2.393667 -0.797326 + 2 8 0 -2.270388 -0.985770 -0.854502 + 3 6 0 -1.186185 -0.280095 -0.467917 + 4 6 0 -1.327768 1.104933 -0.554472 + 5 7 0 -0.267809 1.924379 -0.166596 + 6 6 0 -0.388845 3.363765 -0.282935 + 7 6 0 0.885855 1.386778 0.273475 + 8 6 0 1.074839 0.029989 0.371880 + 9 6 0 2.394189 -0.419622 0.861557 + 10 7 0 2.603169 -1.758840 0.892770 + 11 8 0 3.267244 0.369151 1.241389 + 12 6 0 -0.003996 -0.860209 -0.010506 + 13 1 0 -2.053532 -2.748262 0.233396 + 14 1 0 -3.179170 -2.758519 -1.156886 + 15 1 0 -1.413295 -2.789319 -1.445047 + 16 1 0 -2.234527 1.588725 -0.903796 + 17 1 0 0.277246 3.746059 -1.069536 + 18 1 0 -1.420729 3.622737 -0.538282 + 19 1 0 -0.129126 3.845350 0.668868 + 20 1 0 1.676888 2.081747 0.551165 + 21 1 0 3.512243 -2.095905 1.175879 + 22 1 0 1.960580 -2.426047 0.493134 + 23 1 0 0.080352 -1.938355 0.088187 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410290 0.000000 + 3 C 2.372094 1.350156 0.000000 + 4 C 3.616635 2.312918 1.394934 0.000000 + 5 N 4.777135 3.598959 2.407056 1.394795 0.000000 + 6 C 6.060896 4.773400 3.734660 2.461225 1.449143 + 7 C 5.003157 4.106481 2.760703 2.380139 1.346707 + 8 C 4.247440 3.704905 2.431798 2.790368 2.383564 + 9 C 5.278306 5.002365 3.821786 4.264079 3.692923 + 10 N 5.141968 5.234706 4.289214 5.074246 4.788619 + 11 O 6.465713 6.074038 4.814175 4.988049 4.110689 + 12 C 2.800600 2.421699 1.394032 2.431060 2.801409 + 13 H 1.101390 2.082529 2.708501 3.999322 5.018204 + 14 H 1.094949 2.014934 3.254113 4.326298 5.602342 + 15 H 1.101412 2.082340 2.702326 3.995702 5.016525 + 16 H 3.983882 2.575217 2.186664 1.085492 2.126994 + 17 H 6.630526 5.378372 4.325910 3.133195 2.104971 + 18 H 6.073667 4.696834 3.910506 2.519571 2.086095 + 19 H 6.738773 5.499580 4.407829 3.231592 2.099372 + 20 H 6.080034 5.192932 3.848898 3.347321 2.078892 + 21 H 6.061574 6.228456 5.298534 6.055179 5.679236 + 22 H 4.367155 4.668148 3.928213 4.937462 4.932258 + 23 H 2.498745 2.705930 2.159443 3.414296 3.886753 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.417216 0.000000 + 8 C 3.699353 1.373417 0.000000 + 9 C 4.834166 2.425694 1.477369 0.000000 + 10 N 6.047769 3.636977 2.409777 1.355784 0.000000 + 11 O 4.965709 2.764676 2.382796 1.236390 2.256297 + 12 C 4.250209 2.433399 1.450019 2.589576 2.901854 + 13 H 6.355679 5.073475 4.186234 5.059582 4.806099 + 14 H 6.784693 5.979452 5.311261 6.372353 6.215778 + 15 H 6.345112 5.067464 4.176186 5.043096 4.760174 + 16 H 2.634915 3.341188 3.874133 5.345553 6.151190 + 17 H 1.099349 2.782138 4.064851 5.056033 6.290029 + 18 H 1.094099 3.313426 4.468119 5.731825 6.870300 + 19 H 1.097865 2.689070 4.011821 4.959258 6.238790 + 20 H 2.570320 1.088956 2.145767 2.620632 3.965450 + 21 H 6.866923 4.454360 3.332684 2.039306 1.010040 + 22 H 6.296348 3.967482 2.613685 2.085543 1.008858 + 23 H 5.335762 3.426321 2.223480 2.873759 2.654088 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.712086 0.000000 + 13 H 6.248597 2.797289 0.000000 + 14 H 7.555812 3.872918 1.788869 0.000000 + 15 H 6.253024 2.786664 1.796875 1.789497 0.000000 + 16 H 6.029815 3.430817 4.487251 4.455888 4.487164 + 17 H 5.067936 4.734801 7.021849 7.366409 6.760925 + 18 H 5.977470 4.731012 6.448686 6.647948 6.475858 + 19 H 4.893575 4.755995 6.882491 7.499815 7.080717 + 20 H 2.436930 3.434523 6.111136 7.065898 6.104209 + 21 H 2.478067 3.911316 5.682578 7.117293 5.622366 + 22 H 3.174962 2.562238 4.035391 5.408339 3.907882 + 23 H 4.100090 1.085935 2.287027 3.584321 2.303459 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.315202 0.000000 + 18 H 2.221052 1.783412 0.000000 + 19 H 3.463862 1.788028 1.781854 0.000000 + 20 H 4.202279 2.712121 3.627227 2.527021 0.000000 + 21 H 7.136309 7.045257 7.744380 6.986783 4.605602 + 22 H 5.972330 6.585624 7.006058 6.612728 4.517084 + 23 H 4.333934 5.804451 5.794087 5.816555 4.350229 + 21 22 23 + 21 H 0.000000 + 22 H 1.727076 0.000000 + 23 H 3.603578 1.984208 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.803649 -2.179488 -0.015320 + 2 8 0 2.718492 -0.771802 -0.005984 + 3 6 0 1.494854 -0.201164 -0.004281 + 4 6 0 1.499418 1.193736 0.004324 + 5 7 0 0.285036 1.879762 -0.005520 + 6 6 0 0.274486 3.328236 0.037222 + 7 6 0 -0.880657 1.205395 -0.008833 + 8 6 0 -0.936688 -0.166874 -0.012582 + 9 6 0 -2.283873 -0.773233 -0.006417 + 10 7 0 -2.337500 -2.126352 0.059482 + 11 8 0 -3.317733 -0.098434 -0.073045 + 12 6 0 0.301441 -0.921588 -0.013238 + 13 1 0 2.343152 -2.604464 -0.921077 + 14 1 0 3.870747 -2.424759 -0.007726 + 15 1 0 2.326431 -2.617095 0.875675 + 16 1 0 2.409859 1.784809 0.009113 + 17 1 0 -0.120236 3.684381 0.999471 + 18 1 0 1.294882 3.703377 -0.085721 + 19 1 0 -0.348759 3.728030 -0.773356 + 20 1 0 -1.792360 1.800893 -0.006548 + 21 1 0 -3.244040 -2.568249 0.115105 + 22 1 0 -1.525545 -2.702479 0.222582 + 23 1 0 0.311266 -2.006544 -0.058275 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1127733 0.7681000 0.4572823 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.7811174543 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.7603990231 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.7614944287 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9940 LenP2D= 22494. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.40D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999999 0.000016 -0.000089 -0.001492 Ang= 0.17 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7674 S= 0.5087 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10580652. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 185. + Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1310 317. + Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1477. + Iteration 1 A^-1*A deviation from orthogonality is 5.01D-15 for 1163 776. + Error on total polarization charges = 0.03297 + SCF Done: E(UPBE1PBE) = -570.402177132 A.U. after 16 cycles + NFock= 16 Conv=0.24D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7674 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.69 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7674, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9940 LenP2D= 22494. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000030572 -0.000253910 0.000000212 + 2 8 0.000716088 0.000702887 0.000375091 + 3 6 -0.000899830 -0.000945855 -0.000347286 + 4 6 0.000639318 0.001088765 -0.000223094 + 5 7 -0.000064855 -0.001236979 0.000206029 + 6 6 -0.000140491 0.000602003 -0.000129014 + 7 6 -0.000491258 0.000555160 0.000017595 + 8 6 -0.000000818 -0.000493964 -0.000369286 + 9 6 -0.000230765 0.000377987 0.000483913 + 10 7 0.000101603 0.000048367 -0.000320322 + 11 8 -0.000094000 -0.000219507 -0.000099424 + 12 6 0.000306308 0.000575330 0.000639011 + 13 1 0.000004705 0.000014236 0.000051339 + 14 1 -0.000023355 0.000015208 -0.000025859 + 15 1 0.000023639 0.000012682 -0.000036596 + 16 1 -0.000160342 -0.000126558 -0.000056757 + 17 1 -0.000063740 -0.000007193 -0.000195390 + 18 1 -0.000151313 -0.000051769 0.000149686 + 19 1 0.000232934 -0.000114684 -0.000022334 + 20 1 0.000132245 -0.000121874 0.000067318 + 21 1 0.000116995 -0.000105807 0.000090132 + 22 1 -0.000218240 -0.000074345 0.000008735 + 23 1 0.000234600 -0.000240179 -0.000263700 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.001236979 RMS 0.000371992 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000963302 RMS 0.000194860 + Search for a local minimum. + Step number 6 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 + DE= -1.97D-04 DEPred=-1.80D-04 R= 1.10D+00 + TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 7.1352D-01 2.6413D-01 + Trust test= 1.10D+00 RLast= 8.80D-02 DXMaxT set to 4.24D-01 + ITU= 1 -1 1 1 1 0 + Eigenvalues --- 0.00452 0.00831 0.01416 0.01717 0.01942 + Eigenvalues --- 0.02056 0.02141 0.02209 0.02278 0.02311 + Eigenvalues --- 0.02401 0.02418 0.02550 0.02576 0.02707 + Eigenvalues --- 0.04956 0.07516 0.07655 0.10075 0.10603 + Eigenvalues --- 0.15020 0.15213 0.15998 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16006 0.16048 0.16061 + Eigenvalues --- 0.16243 0.21025 0.22892 0.23571 0.24563 + Eigenvalues --- 0.24952 0.25001 0.25293 0.26205 0.28871 + Eigenvalues --- 0.33752 0.34552 0.34624 0.34730 0.34798 + Eigenvalues --- 0.35083 0.35151 0.35930 0.36088 0.36463 + Eigenvalues --- 0.38527 0.42256 0.42770 0.43390 0.45053 + Eigenvalues --- 0.45231 0.46249 0.47319 0.54308 0.55112 + Eigenvalues --- 0.57442 0.63017 0.98463 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 + RFO step: Lambda=-4.91814346D-05. + DidBck=F Rises=F RFO-DIIS coefs: 2.13103 -0.69643 -0.43461 + Iteration 1 RMS(Cart)= 0.01097229 RMS(Int)= 0.00013698 + Iteration 2 RMS(Cart)= 0.00013915 RMS(Int)= 0.00003441 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003441 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66506 0.00021 0.00108 -0.00061 0.00047 2.66553 + R2 2.08132 0.00005 -0.00018 0.00032 0.00014 2.08146 + R3 2.06915 0.00002 0.00008 -0.00003 0.00005 2.06920 + R4 2.08137 0.00003 -0.00018 0.00024 0.00006 2.08143 + R5 2.55142 -0.00096 -0.00047 -0.00205 -0.00252 2.54890 + R6 2.63604 0.00041 0.00296 -0.00099 0.00197 2.63801 + R7 2.63434 0.00005 0.00085 -0.00138 -0.00053 2.63381 + R8 2.63578 -0.00056 -0.00260 0.00040 -0.00221 2.63357 + R9 2.05128 0.00010 0.00026 -0.00002 0.00024 2.05152 + R10 2.73848 0.00045 0.00167 0.00031 0.00197 2.74046 + R11 2.54491 -0.00021 -0.00286 0.00096 -0.00190 2.54301 + R12 2.07747 0.00010 0.00003 0.00024 0.00028 2.07774 + R13 2.06755 0.00009 -0.00007 0.00034 0.00026 2.06781 + R14 2.07466 -0.00001 -0.00025 -0.00004 -0.00029 2.07438 + R15 2.59538 0.00020 0.00285 -0.00132 0.00153 2.59691 + R16 2.05783 0.00004 -0.00012 0.00018 0.00006 2.05789 + R17 2.79182 -0.00024 -0.00151 0.00010 -0.00141 2.79041 + R18 2.74014 -0.00063 -0.00268 0.00049 -0.00218 2.73796 + R19 2.56206 0.00013 -0.00093 0.00121 0.00028 2.56234 + R20 2.33644 -0.00024 -0.00015 -0.00010 -0.00024 2.33620 + R21 1.90870 0.00017 0.00055 -0.00004 0.00051 1.90921 + R22 1.90647 0.00019 0.00091 -0.00048 0.00043 1.90689 + R23 2.05212 0.00023 0.00113 -0.00013 0.00100 2.05312 + A1 1.94479 -0.00003 0.00053 -0.00080 -0.00026 1.94453 + A2 1.85708 -0.00003 0.00013 -0.00035 -0.00022 1.85686 + A3 1.94450 -0.00003 0.00022 -0.00048 -0.00026 1.94424 + A4 1.90365 0.00003 -0.00079 0.00111 0.00032 1.90398 + A5 1.90795 0.00004 0.00056 -0.00022 0.00034 1.90829 + A6 1.90461 0.00002 -0.00073 0.00081 0.00008 1.90469 + A7 2.06758 -0.00003 0.00618 -0.00712 -0.00094 2.06664 + A8 2.00389 0.00010 -0.00127 0.00195 0.00067 2.00456 + A9 2.16209 0.00003 0.00438 -0.00420 0.00017 2.16227 + A10 2.11720 -0.00013 -0.00307 0.00223 -0.00084 2.11636 + A11 2.08167 -0.00008 0.00012 -0.00099 -0.00088 2.08079 + A12 2.14990 -0.00015 -0.00333 0.00167 -0.00166 2.14825 + A13 2.05156 0.00023 0.00319 -0.00068 0.00252 2.05408 + A14 2.09180 -0.00026 -0.00113 -0.00085 -0.00198 2.08982 + A15 2.10290 0.00019 0.00272 -0.00102 0.00169 2.10459 + A16 2.08782 0.00008 -0.00162 0.00182 0.00019 2.08801 + A17 1.93076 0.00002 0.00027 -0.00017 0.00010 1.93086 + A18 1.90987 -0.00008 -0.00006 -0.00049 -0.00055 1.90932 + A19 1.92447 -0.00018 -0.00117 -0.00085 -0.00202 1.92245 + A20 1.89879 0.00006 0.00057 0.00026 0.00083 1.89962 + A21 1.90122 0.00007 -0.00028 0.00076 0.00048 1.90170 + A22 1.89824 0.00013 0.00070 0.00052 0.00123 1.89947 + A23 2.13608 -0.00010 -0.00181 0.00125 -0.00056 2.13552 + A24 2.03851 0.00024 0.00514 -0.00210 0.00303 2.04154 + A25 2.10859 -0.00015 -0.00332 0.00085 -0.00247 2.10612 + A26 2.03452 0.00041 0.00164 0.00061 0.00222 2.03674 + A27 2.07741 0.00005 -0.00025 -0.00039 -0.00065 2.07676 + A28 2.17124 -0.00047 -0.00129 -0.00024 -0.00155 2.16969 + A29 2.03297 -0.00042 -0.00600 0.00431 -0.00189 2.03109 + A30 2.13919 0.00032 0.00282 -0.00098 0.00165 2.14084 + A31 2.11093 0.00010 0.00361 -0.00316 0.00026 2.11119 + A32 2.06556 0.00012 -0.00269 0.00310 0.00039 2.06595 + A33 2.14834 -0.00012 0.00271 -0.00222 0.00047 2.14881 + A34 2.05286 0.00002 0.00068 -0.00024 0.00042 2.05327 + A35 2.05105 0.00007 0.00229 -0.00108 0.00121 2.05226 + A36 2.10464 0.00007 -0.00022 -0.00009 -0.00033 2.10431 + A37 2.12676 -0.00014 -0.00192 0.00137 -0.00058 2.12618 + D1 1.07554 0.00000 0.00338 -0.00253 0.00085 1.07639 + D2 -3.13457 0.00001 0.00280 -0.00184 0.00096 -3.13361 + D3 -1.06049 -0.00001 0.00212 -0.00134 0.00078 -1.05971 + D4 -3.14096 -0.00002 -0.00347 0.00210 -0.00137 3.14085 + D5 -0.00174 -0.00001 0.00362 -0.00458 -0.00095 -0.00269 + D6 3.13151 -0.00003 0.00111 -0.00403 -0.00292 3.12858 + D7 0.00022 -0.00001 0.00434 -0.00474 -0.00040 -0.00018 + D8 -0.00778 -0.00004 -0.00582 0.00247 -0.00333 -0.01111 + D9 -3.13906 -0.00002 -0.00259 0.00177 -0.00081 -3.13988 + D10 -3.13962 0.00002 -0.00353 0.00462 0.00109 -3.13853 + D11 -0.03856 0.00015 0.00004 0.01016 0.01021 -0.02836 + D12 -0.00054 0.00003 0.00401 -0.00248 0.00153 0.00099 + D13 3.10051 0.00015 0.00758 0.00305 0.01065 3.11116 + D14 3.11455 -0.00001 0.00276 -0.00304 -0.00029 3.11426 + D15 0.01233 0.00002 0.00408 -0.00156 0.00252 0.01485 + D16 -0.03677 -0.00003 -0.00033 -0.00236 -0.00270 -0.03947 + D17 -3.13900 -0.00001 0.00099 -0.00088 0.00011 -3.13888 + D18 -1.93671 0.00018 0.01450 0.01689 0.03140 -1.90532 + D19 0.15506 0.00021 0.01534 0.01679 0.03213 0.18719 + D20 2.24225 0.00020 0.01545 0.01661 0.03206 2.27431 + D21 1.16586 0.00016 0.01328 0.01536 0.02865 1.19450 + D22 -3.02556 0.00019 0.01412 0.01526 0.02938 -2.99618 + D23 -0.93837 0.00018 0.01423 0.01507 0.02931 -0.90906 + D24 -0.00841 0.00001 -0.00060 0.00074 0.00012 -0.00829 + D25 3.13126 0.00000 -0.00025 -0.00018 -0.00044 3.13082 + D26 -3.11073 0.00004 0.00070 0.00228 0.00298 -3.10775 + D27 0.02894 0.00003 0.00105 0.00136 0.00242 0.03136 + D28 3.13438 0.00000 0.00721 -0.00440 0.00280 3.13718 + D29 -0.00018 -0.00003 -0.00116 -0.00078 -0.00194 -0.00212 + D30 -0.00522 0.00002 0.00682 -0.00344 0.00338 -0.00184 + D31 -3.13978 -0.00001 -0.00155 0.00018 -0.00137 -3.14115 + D32 -3.08421 0.00009 -0.00740 0.01384 0.00644 -3.07777 + D33 0.07180 -0.00003 0.00434 0.00039 0.00470 0.07650 + D34 0.04994 0.00013 0.00143 0.01001 0.01147 0.06140 + D35 -3.07724 0.00000 0.01317 -0.00344 0.00973 -3.06752 + D36 0.00461 0.00000 -0.00054 0.00162 0.00108 0.00569 + D37 -3.09590 -0.00013 -0.00423 -0.00395 -0.00817 -3.10407 + D38 -3.12936 -0.00003 -0.00960 0.00554 -0.00407 -3.13343 + D39 0.05331 -0.00017 -0.01329 -0.00004 -0.01332 0.04000 + D40 3.08562 -0.00002 0.00270 -0.00262 0.00009 3.08571 + D41 0.14262 -0.00015 -0.00129 -0.00643 -0.00771 0.13491 + D42 -0.07014 0.00010 -0.00880 0.01061 0.00181 -0.06833 + D43 -3.01314 -0.00003 -0.01278 0.00681 -0.00599 -3.01913 + Item Value Threshold Converged? + Maximum Force 0.000963 0.000450 NO + RMS Force 0.000195 0.000300 YES + Maximum Displacement 0.051294 0.001800 NO + RMS Displacement 0.010971 0.001200 NO + Predicted change in Energy=-2.295458D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.206841 -2.393390 -0.795750 + 2 8 0 -2.268069 -0.985382 -0.853918 + 3 6 0 -1.185315 -0.279485 -0.468334 + 4 6 0 -1.326537 1.106513 -0.556747 + 5 7 0 -0.267986 1.924515 -0.166191 + 6 6 0 -0.389860 3.364652 -0.285332 + 7 6 0 0.884723 1.388551 0.275301 + 8 6 0 1.074789 0.031027 0.372791 + 9 6 0 2.390693 -0.420764 0.867457 + 10 7 0 2.598661 -1.760485 0.888588 + 11 8 0 3.262111 0.364391 1.257982 + 12 6 0 -0.003095 -0.858218 -0.010114 + 13 1 0 -2.048867 -2.746780 0.235454 + 14 1 0 -3.173853 -2.759845 -1.155702 + 15 1 0 -1.407685 -2.787928 -1.442950 + 16 1 0 -2.233744 1.588585 -0.907678 + 17 1 0 0.254832 3.742581 -1.091825 + 18 1 0 -1.428427 3.623911 -0.512314 + 19 1 0 -0.101982 3.847746 0.657387 + 20 1 0 1.676443 2.081854 0.555309 + 21 1 0 3.505735 -2.101034 1.174891 + 22 1 0 1.955273 -2.424722 0.484742 + 23 1 0 0.084800 -1.937293 0.080853 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410538 0.000000 + 3 C 2.370508 1.348822 0.000000 + 4 C 3.616819 2.313184 1.395977 0.000000 + 5 N 4.774914 3.597332 2.406325 1.393625 0.000000 + 6 C 6.059455 4.772186 3.734431 2.459720 1.450188 + 7 C 5.000800 4.104972 2.760507 2.379395 1.345701 + 8 C 4.244099 3.703053 2.431456 2.790533 2.383032 + 9 C 5.272080 4.998599 3.819965 4.263652 3.692876 + 10 N 5.131316 5.227061 4.284048 5.071080 4.786382 + 11 O 6.460077 6.071646 4.813973 4.989957 4.113860 + 12 C 2.798298 2.420389 1.393751 2.431147 2.799666 + 13 H 1.101463 2.082619 2.707136 3.999651 5.015361 + 14 H 1.094974 2.015003 3.252528 4.326667 5.600573 + 15 H 1.101444 2.082400 2.700298 3.994823 5.013596 + 16 H 3.983639 2.574757 2.186759 1.085620 2.127641 + 17 H 6.617978 5.364258 4.317381 3.120238 2.106063 + 18 H 6.074057 4.697582 3.911207 2.519850 2.086713 + 19 H 6.744910 5.507731 4.413037 3.238520 2.098727 + 20 H 6.077258 5.191631 3.848822 3.347514 2.079934 + 21 H 6.049993 6.220736 5.293786 6.052915 5.678426 + 22 H 4.354748 4.658361 3.920929 4.931998 4.927724 + 23 H 2.495611 2.704796 2.159427 3.415137 3.885750 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.417405 0.000000 + 8 C 3.700187 1.374228 0.000000 + 9 C 4.836298 2.427388 1.476622 0.000000 + 10 N 6.047841 3.637325 2.407852 1.355932 0.000000 + 11 O 4.971949 2.768851 2.383080 1.236263 2.256483 + 12 C 4.249467 2.432623 1.448864 2.586835 2.896702 + 13 H 6.353985 5.070355 4.182379 5.051680 4.795714 + 14 H 6.783629 5.977374 5.308127 6.366211 6.204817 + 15 H 6.342735 5.064632 4.172061 5.036777 4.747895 + 16 H 2.634699 3.341301 3.874530 5.345466 6.147763 + 17 H 1.099495 2.794146 4.073458 5.072881 6.300738 + 18 H 1.094238 3.311772 4.467473 5.731391 6.868165 + 19 H 1.097712 2.677166 4.004139 4.947498 6.228900 + 20 H 2.573297 1.088987 2.145039 2.621199 3.965493 + 21 H 6.868889 4.456026 3.331448 2.039888 1.010310 + 22 H 6.293610 3.966232 2.611224 2.086124 1.009084 + 23 H 5.335731 3.426212 2.222519 2.869800 2.646355 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.710041 0.000000 + 13 H 6.239505 2.795023 0.000000 + 14 H 7.550387 3.870693 1.789156 0.000000 + 15 H 6.248130 2.783823 1.797177 1.789595 0.000000 + 16 H 6.032674 3.430491 4.487351 4.455801 4.485839 + 17 H 5.096811 4.733284 7.012881 7.351292 6.747947 + 18 H 5.979930 4.730038 6.444362 6.649270 6.479057 + 19 H 4.879713 4.754097 6.888843 7.508924 7.081556 + 20 H 2.440855 3.432867 6.107041 7.063638 6.100792 + 21 H 2.478826 3.906496 5.670373 7.105110 5.609510 + 22 H 3.175669 2.556173 4.024798 5.395488 3.893250 + 23 H 4.096179 1.086464 2.287292 3.581128 2.296315 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.296456 0.000000 + 18 H 2.224275 1.784174 0.000000 + 19 H 3.478167 1.788328 1.782627 0.000000 + 20 H 4.203952 2.737159 3.627393 2.508305 0.000000 + 21 H 7.133863 7.060751 7.743876 6.976491 4.607249 + 22 H 5.966015 6.588830 7.002107 6.603481 4.515745 + 23 H 4.334127 5.802159 5.793850 5.816697 4.348791 + 21 22 23 + 21 H 0.000000 + 22 H 1.727719 0.000000 + 23 H 3.595348 1.974686 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.792766 -2.187458 -0.018190 + 2 8 0 2.713992 -0.779152 -0.008768 + 3 6 0 1.493622 -0.204694 -0.004637 + 4 6 0 1.502278 1.191219 0.005618 + 5 7 0 0.290343 1.879177 -0.005239 + 6 6 0 0.285560 3.328662 0.039645 + 7 6 0 -0.877006 1.209699 -0.008174 + 8 6 0 -0.937473 -0.163196 -0.010392 + 9 6 0 -2.284594 -0.767903 -0.007699 + 10 7 0 -2.337399 -2.120714 0.067581 + 11 8 0 -3.318442 -0.094255 -0.083196 + 12 6 0 0.297734 -0.920471 -0.012242 + 13 1 0 2.329187 -2.610106 -0.923553 + 14 1 0 3.858827 -2.437338 -0.011725 + 15 1 0 2.314594 -2.622637 0.873521 + 16 1 0 2.415530 1.778178 0.010162 + 17 1 0 -0.079249 3.684869 1.013770 + 18 1 0 1.303206 3.700344 -0.113995 + 19 1 0 -0.361229 3.729315 -0.751628 + 20 1 0 -1.788299 1.805883 -0.006328 + 21 1 0 -3.243919 -2.563517 0.121170 + 22 1 0 -1.524907 -2.695817 0.232999 + 23 1 0 0.303925 -2.006307 -0.048656 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1120701 0.7693458 0.4576462 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.9438164149 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.9230897020 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.9241805193 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22499. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.40D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 0.000010 -0.000162 0.001284 Ang= 0.15 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7674 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10546875. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 588. + Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 705 133. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 206. + Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 751 148. + Error on total polarization charges = 0.03296 + SCF Done: E(UPBE1PBE) = -570.402226426 A.U. after 14 cycles + NFock= 14 Conv=0.62D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7673, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22499. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000138826 -0.000242970 -0.000082373 + 2 8 0.000135051 0.000110293 0.000090378 + 3 6 -0.000218796 0.000118490 -0.000227935 + 4 6 0.000028073 -0.000333211 -0.000348192 + 5 7 -0.000120225 0.000486121 0.000231871 + 6 6 0.000034611 0.000014811 -0.000079418 + 7 6 0.000415566 -0.000611990 0.000347686 + 8 6 -0.000023944 0.000543315 -0.000073597 + 9 6 -0.000250319 0.000021766 0.000202606 + 10 7 0.000389372 -0.000204527 -0.000114126 + 11 8 0.000038036 0.000053189 -0.000102290 + 12 6 -0.000128090 -0.000335029 0.000208354 + 13 1 0.000002689 0.000036950 -0.000015219 + 14 1 0.000004783 0.000001723 0.000000093 + 15 1 -0.000026605 0.000010189 -0.000006315 + 16 1 0.000016641 0.000037964 0.000061924 + 17 1 -0.000143348 0.000003606 -0.000202512 + 18 1 -0.000084861 -0.000005566 0.000199263 + 19 1 0.000201549 -0.000057833 -0.000114290 + 20 1 -0.000087867 0.000121043 0.000036286 + 21 1 -0.000138657 -0.000032670 0.000040696 + 22 1 0.000022916 0.000099345 0.000070260 + 23 1 0.000072253 0.000164993 -0.000123150 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000611990 RMS 0.000191551 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000510490 RMS 0.000124243 + Search for a local minimum. + Step number 7 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + DE= -4.93D-05 DEPred=-2.30D-05 R= 2.15D+00 + TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 7.1352D-01 2.4430D-01 + Trust test= 2.15D+00 RLast= 8.14D-02 DXMaxT set to 4.24D-01 + ITU= 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00122 0.00500 0.01418 0.01764 0.01939 + Eigenvalues --- 0.02091 0.02116 0.02251 0.02282 0.02314 + Eigenvalues --- 0.02409 0.02453 0.02544 0.02604 0.02710 + Eigenvalues --- 0.04880 0.07536 0.07663 0.10080 0.10606 + Eigenvalues --- 0.15004 0.15927 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16006 0.16025 0.16047 0.16234 + Eigenvalues --- 0.16688 0.20973 0.23307 0.23580 0.24626 + Eigenvalues --- 0.24949 0.25006 0.25679 0.28417 0.30378 + Eigenvalues --- 0.34149 0.34552 0.34652 0.34738 0.34799 + Eigenvalues --- 0.35083 0.35148 0.35954 0.36089 0.37089 + Eigenvalues --- 0.39690 0.42338 0.42748 0.43754 0.45295 + Eigenvalues --- 0.46251 0.46986 0.51591 0.55241 0.57445 + Eigenvalues --- 0.63367 0.68487 0.98507 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 + RFO step: Lambda=-1.94289898D-04. + DidBck=F Rises=F RFO-DIIS coefs: 2.67312 0.09888 -0.91593 -0.85607 + Iteration 1 RMS(Cart)= 0.02812412 RMS(Int)= 0.00104035 + Iteration 2 RMS(Cart)= 0.00107519 RMS(Int)= 0.00005999 + Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00005998 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005998 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66553 0.00018 0.00183 -0.00116 0.00067 2.66620 + R2 2.08146 -0.00002 -0.00005 0.00027 0.00023 2.08169 + R3 2.06920 -0.00000 0.00019 -0.00008 0.00011 2.06931 + R4 2.08143 -0.00002 -0.00020 0.00025 0.00005 2.08148 + R5 2.54890 0.00007 -0.00421 0.00026 -0.00395 2.54495 + R6 2.63801 -0.00007 0.00848 -0.00326 0.00520 2.64321 + R7 2.63381 0.00022 -0.00084 -0.00131 -0.00213 2.63167 + R8 2.63357 0.00023 -0.00784 0.00316 -0.00471 2.62886 + R9 2.05152 -0.00002 0.00057 -0.00033 0.00024 2.05176 + R10 2.74046 -0.00003 0.00600 -0.00159 0.00441 2.74487 + R11 2.54301 0.00028 -0.00952 0.00307 -0.00647 2.53654 + R12 2.07774 0.00007 0.00033 0.00014 0.00047 2.07821 + R13 2.06781 0.00004 0.00015 0.00025 0.00040 2.06821 + R14 2.07438 -0.00007 -0.00112 0.00009 -0.00103 2.07335 + R15 2.59691 -0.00031 0.00807 -0.00352 0.00456 2.60148 + R16 2.05789 0.00002 -0.00012 0.00022 0.00011 2.05799 + R17 2.79041 0.00011 -0.00557 0.00104 -0.00453 2.78588 + R18 2.73796 0.00034 -0.00684 0.00351 -0.00330 2.73465 + R19 2.56234 0.00018 -0.00086 0.00160 0.00074 2.56308 + R20 2.33620 0.00003 0.00007 0.00042 0.00049 2.33669 + R21 1.90921 -0.00010 0.00161 -0.00073 0.00088 1.91009 + R22 1.90689 -0.00011 0.00179 -0.00115 0.00064 1.90753 + R23 2.05312 -0.00017 0.00335 -0.00148 0.00187 2.05499 + A1 1.94453 -0.00005 0.00056 -0.00081 -0.00025 1.94428 + A2 1.85686 0.00000 0.00012 -0.00020 -0.00008 1.85678 + A3 1.94424 0.00000 0.00007 -0.00022 -0.00015 1.94408 + A4 1.90398 0.00002 -0.00086 0.00108 0.00022 1.90419 + A5 1.90829 0.00003 0.00115 -0.00063 0.00052 1.90881 + A6 1.90469 -0.00000 -0.00114 0.00088 -0.00027 1.90442 + A7 2.06664 0.00051 0.00734 -0.00702 0.00032 2.06695 + A8 2.00456 -0.00013 -0.00121 0.00129 0.00006 2.00462 + A9 2.16227 0.00025 0.00711 -0.00500 0.00209 2.16436 + A10 2.11636 -0.00013 -0.00585 0.00369 -0.00215 2.11421 + A11 2.08079 0.00014 -0.00220 -0.00034 -0.00257 2.07822 + A12 2.14825 -0.00001 -0.00710 0.00436 -0.00276 2.14549 + A13 2.05408 -0.00012 0.00923 -0.00398 0.00524 2.05932 + A14 2.08982 -0.00007 -0.00552 0.00044 -0.00510 2.08472 + A15 2.10459 -0.00007 0.00775 -0.00309 0.00462 2.10921 + A16 2.08801 0.00013 -0.00250 0.00260 0.00008 2.08808 + A17 1.93086 0.00003 0.00049 -0.00018 0.00031 1.93117 + A18 1.90932 -0.00004 -0.00079 -0.00027 -0.00106 1.90826 + A19 1.92245 -0.00006 -0.00526 0.00062 -0.00465 1.91780 + A20 1.89962 0.00000 0.00227 -0.00049 0.00178 1.90140 + A21 1.90170 0.00002 0.00041 0.00073 0.00113 1.90284 + A22 1.89947 0.00004 0.00302 -0.00043 0.00259 1.90206 + A23 2.13552 -0.00002 -0.00296 0.00234 -0.00060 2.13493 + A24 2.04154 -0.00013 0.01355 -0.00632 0.00721 2.04876 + A25 2.10612 0.00015 -0.01058 0.00398 -0.00662 2.09950 + A26 2.03674 -0.00022 0.00532 -0.00154 0.00366 2.04040 + A27 2.07676 0.00010 -0.00309 0.00004 -0.00308 2.07368 + A28 2.16969 0.00012 -0.00200 0.00147 -0.00064 2.16905 + A29 2.03109 0.00027 -0.01057 0.00802 -0.00285 2.02824 + A30 2.14084 -0.00018 0.00660 -0.00315 0.00316 2.14400 + A31 2.11119 -0.00009 0.00481 -0.00485 -0.00034 2.11086 + A32 2.06595 0.00012 -0.00552 0.00407 -0.00153 2.06442 + A33 2.14881 -0.00009 0.00706 -0.00340 0.00358 2.15239 + A34 2.05327 -0.00001 0.00120 -0.00058 0.00053 2.05381 + A35 2.05226 -0.00001 0.00628 -0.00260 0.00365 2.05590 + A36 2.10431 0.00005 -0.00284 0.00037 -0.00260 2.10171 + A37 2.12618 -0.00003 -0.00278 0.00223 -0.00067 2.12551 + D1 1.07639 -0.00002 0.00783 -0.00449 0.00334 1.07973 + D2 -3.13361 -0.00002 0.00717 -0.00375 0.00342 -3.13019 + D3 -1.05971 -0.00002 0.00590 -0.00294 0.00296 -1.05675 + D4 3.14085 -0.00002 -0.00786 0.00315 -0.00473 3.13612 + D5 -0.00269 -0.00004 0.00382 -0.00591 -0.00207 -0.00476 + D6 3.12858 0.00002 -0.00361 -0.00184 -0.00544 3.12315 + D7 -0.00018 0.00000 0.00699 -0.00536 0.00159 0.00141 + D8 -0.01111 0.00003 -0.01503 0.00697 -0.00802 -0.01913 + D9 -3.13988 0.00002 -0.00443 0.00344 -0.00099 -3.14087 + D10 -3.13853 -0.00000 -0.00402 0.00423 0.00020 -3.13833 + D11 -0.02836 0.00006 0.01498 0.00446 0.01945 -0.00891 + D12 0.00099 -0.00002 0.00841 -0.00539 0.00303 0.00402 + D13 3.11116 0.00005 0.02742 -0.00516 0.02227 3.13344 + D14 3.11426 -0.00008 0.00389 -0.00609 -0.00220 3.11206 + D15 0.01485 -0.00002 0.01241 -0.00462 0.00781 0.02266 + D16 -0.03947 -0.00007 -0.00621 -0.00269 -0.00893 -0.04840 + D17 -3.13888 -0.00001 0.00231 -0.00122 0.00108 -3.13781 + D18 -1.90532 0.00025 0.07979 0.00539 0.08516 -1.82016 + D19 0.18719 0.00025 0.08240 0.00451 0.08689 0.27407 + D20 2.27431 0.00024 0.08240 0.00419 0.08657 2.36088 + D21 1.19450 0.00019 0.07156 0.00380 0.07539 1.26989 + D22 -2.99618 0.00019 0.07418 0.00291 0.07711 -2.91906 + D23 -0.90906 0.00018 0.07418 0.00260 0.07680 -0.83226 + D24 -0.00829 0.00000 -0.00325 0.00079 -0.00251 -0.01080 + D25 3.13082 0.00002 -0.00213 -0.00011 -0.00226 3.12856 + D26 -3.10775 0.00006 0.00532 0.00231 0.00764 -3.10011 + D27 0.03136 0.00008 0.00644 0.00142 0.00789 0.03925 + D28 3.13718 -0.00000 0.01974 -0.00921 0.01051 -3.13550 + D29 -0.00212 0.00001 -0.00339 0.00076 -0.00262 -0.00475 + D30 -0.00184 -0.00002 0.01851 -0.00827 0.01023 0.00839 + D31 -3.14115 -0.00000 -0.00462 0.00170 -0.00290 3.13914 + D32 -3.07777 0.00004 -0.00918 0.00178 -0.00742 -3.08518 + D33 0.07650 -0.00005 -0.00544 -0.00007 -0.00556 0.07093 + D34 0.06140 0.00002 0.01523 -0.00878 0.00650 0.06791 + D35 -3.06752 -0.00007 0.01896 -0.01063 0.00835 -3.05916 + D36 0.00569 -0.00000 0.00078 0.00153 0.00228 0.00797 + D37 -3.10407 -0.00007 -0.01853 0.00133 -0.01720 -3.12127 + D38 -3.13343 0.00001 -0.02423 0.01232 -0.01189 3.13786 + D39 0.04000 -0.00005 -0.04354 0.01213 -0.03138 0.00862 + D40 3.08571 0.00002 -0.00446 0.00451 0.00007 3.08578 + D41 0.13491 -0.00008 -0.02087 0.00401 -0.01686 0.11805 + D42 -0.06833 0.00011 -0.00804 0.00634 -0.00171 -0.07004 + D43 -3.01913 0.00001 -0.02446 0.00583 -0.01864 -3.03777 + Item Value Threshold Converged? + Maximum Force 0.000510 0.000450 NO + RMS Force 0.000124 0.000300 YES + Maximum Displacement 0.149838 0.001800 NO + RMS Displacement 0.028125 0.001200 NO + Predicted change in Energy=-6.371210D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.200827 -2.393021 -0.799488 + 2 8 0 -2.263945 -0.984560 -0.853103 + 3 6 0 -1.182819 -0.279276 -0.469143 + 4 6 0 -1.324509 1.109369 -0.558747 + 5 7 0 -0.268241 1.923578 -0.163000 + 6 6 0 -0.392677 3.365417 -0.287254 + 7 6 0 0.883800 1.392055 0.275175 + 8 6 0 1.078614 0.032471 0.368560 + 9 6 0 2.387689 -0.420826 0.872725 + 10 7 0 2.589319 -1.761894 0.895033 + 11 8 0 3.259511 0.359931 1.271891 + 12 6 0 0.000964 -0.854411 -0.013868 + 13 1 0 -2.042803 -2.749336 0.230828 + 14 1 0 -3.167236 -2.759543 -1.161163 + 15 1 0 -1.401051 -2.784241 -1.447982 + 16 1 0 -2.233796 1.588476 -0.908746 + 17 1 0 0.188548 3.732264 -1.145761 + 18 1 0 -1.445348 3.627061 -0.433023 + 19 1 0 -0.027311 3.851535 0.625968 + 20 1 0 1.677674 2.081509 0.558781 + 21 1 0 3.493514 -2.105442 1.188417 + 22 1 0 1.940939 -2.426798 0.499511 + 23 1 0 0.095792 -1.935318 0.058292 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410894 0.000000 + 3 C 2.369259 1.346731 0.000000 + 4 C 3.618373 2.313811 1.398728 0.000000 + 5 N 4.772110 3.593931 2.404733 1.391134 0.000000 + 6 C 6.057343 4.769081 3.733792 2.455967 1.452524 + 7 C 4.999663 4.102390 2.760122 2.377387 1.342279 + 8 C 4.242886 3.701285 2.431668 2.791882 2.381776 + 9 C 5.266909 4.993394 3.816959 4.262749 3.690924 + 10 N 5.120081 5.216742 4.276465 5.067118 4.782028 + 11 O 6.456364 6.068922 4.813946 4.992608 4.116908 + 12 C 2.798643 2.418898 1.392622 2.431091 2.794984 + 13 H 1.101582 2.082845 2.707532 4.003621 5.014010 + 14 H 1.095031 2.015292 3.250927 4.327474 5.597510 + 15 H 1.101471 2.082623 2.698258 3.994596 5.009790 + 16 H 3.983132 2.573814 2.187762 1.085747 2.128811 + 17 H 6.583930 5.324358 4.293124 3.084397 2.108511 + 18 H 6.078358 4.702511 3.915316 2.523724 2.088145 + 19 H 6.763918 5.529737 4.426971 3.256647 2.097031 + 20 H 6.075285 5.189466 3.848682 3.347690 2.081465 + 21 H 6.038211 6.210677 5.286821 6.049871 5.675397 + 22 H 4.340826 4.646576 3.912544 4.928239 4.923938 + 23 H 2.493940 2.702395 2.157662 3.415862 3.882340 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.416584 0.000000 + 8 C 3.701799 1.376642 0.000000 + 9 C 4.838556 2.430080 1.474225 0.000000 + 10 N 6.048093 3.638739 2.403987 1.356324 0.000000 + 11 O 4.980196 2.775378 2.383180 1.236522 2.256838 + 12 C 4.246957 2.430958 1.447115 2.582731 2.889500 + 13 H 6.354647 5.071301 4.183379 5.046113 4.782548 + 14 H 6.780637 5.975762 5.306848 6.361092 6.193640 + 15 H 6.338959 5.062733 4.169224 5.032491 4.738984 + 16 H 2.633153 3.340607 3.876173 5.345004 6.143374 + 17 H 1.099742 2.824714 4.095589 5.114554 6.333586 + 18 H 1.094451 3.304804 4.464750 5.725605 6.861714 + 19 H 1.097167 2.646171 3.984291 4.913877 6.199173 + 20 H 2.578865 1.089043 2.143272 2.619994 3.964330 + 21 H 6.870981 4.458375 3.327849 2.039715 1.010775 + 22 H 6.294007 3.968817 2.609360 2.088731 1.009421 + 23 H 5.334398 3.426282 2.221351 2.865271 2.635885 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.707550 0.000000 + 13 H 6.234251 2.797784 0.000000 + 14 H 7.546783 3.870827 1.789439 0.000000 + 15 H 6.245347 2.783266 1.797628 1.789493 0.000000 + 16 H 6.036631 3.429673 4.489067 4.454245 4.483848 + 17 H 5.162217 4.727997 6.991785 7.307878 6.714387 + 18 H 5.976334 4.727696 6.438640 6.654607 6.491294 + 19 H 4.838566 4.749329 6.913020 7.533878 7.086745 + 20 H 2.444293 3.429127 6.106273 7.061668 6.097637 + 21 H 2.477859 3.899804 5.655297 7.093234 5.600726 + 22 H 3.178216 2.549404 4.005798 5.381636 3.884507 + 23 H 4.092689 1.087455 2.294773 3.579633 2.286935 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.243417 0.000000 + 18 H 2.236916 1.785687 0.000000 + 19 H 3.513596 1.788811 1.784007 0.000000 + 20 H 4.206699 2.801419 3.622937 2.458552 0.000000 + 21 H 7.130582 7.102816 7.738412 6.942488 4.606981 + 22 H 5.961042 6.611493 6.998984 6.580841 4.516377 + 23 H 4.333505 5.794811 5.792803 5.815934 4.346003 + 21 22 23 + 21 H 0.000000 + 22 H 1.728685 0.000000 + 23 H 3.584779 1.959794 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.782162 -2.196278 -0.018168 + 2 8 0 2.707888 -0.787347 -0.013812 + 3 6 0 1.491457 -0.209493 -0.005731 + 4 6 0 1.505011 1.189128 0.005078 + 5 7 0 0.295913 1.876989 -0.008433 + 6 6 0 0.299696 3.328701 0.039977 + 7 6 0 -0.872203 1.215772 -0.005421 + 8 6 0 -0.939687 -0.159209 -0.001614 + 9 6 0 -2.285432 -0.761113 -0.006589 + 10 7 0 -2.336577 -2.114536 0.065843 + 11 8 0 -3.320290 -0.089166 -0.087469 + 12 6 0 0.292531 -0.917992 -0.006855 + 13 1 0 2.315537 -2.620567 -0.921342 + 14 1 0 3.847503 -2.449478 -0.012551 + 15 1 0 2.304452 -2.626467 0.876243 + 16 1 0 2.422011 1.770468 0.005587 + 17 1 0 0.016867 3.684050 1.041560 + 18 1 0 1.302767 3.696574 -0.197384 + 19 1 0 -0.410147 3.728389 -0.694970 + 20 1 0 -1.784486 1.810543 -0.003929 + 21 1 0 -3.243773 -2.557613 0.114272 + 22 1 0 -1.523610 -2.692740 0.219781 + 23 1 0 0.295547 -2.005324 -0.022954 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1116733 0.7706840 0.4580523 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.1772847198 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.1565489664 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.1576361442 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22507. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.39D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 0.000000 0.000000 + Rot= 0.999999 0.000032 -0.000411 0.001464 Ang= 0.17 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10501923. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1479. + Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 723 25. + Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1128. + Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1807 827. + Error on total polarization charges = 0.03297 + SCF Done: E(UPBE1PBE) = -570.402292732 A.U. after 15 cycles + NFock= 15 Conv=0.72D-08 -V/T= 2.0104 + = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7673, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22507. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000247681 -0.000241191 -0.000130369 + 2 8 -0.000772687 -0.000756651 -0.000336105 + 3 6 0.000711456 0.002532369 -0.000375208 + 4 6 -0.001130018 -0.003509456 -0.000472000 + 5 7 -0.000724689 0.004572156 -0.000085419 + 6 6 0.000330757 -0.001257237 0.000006537 + 7 6 0.003021284 -0.003780892 0.001365415 + 8 6 -0.000650887 0.003118488 0.000226607 + 9 6 -0.000286453 -0.000645500 0.000340572 + 10 7 0.001354132 -0.000666648 0.000153831 + 11 8 0.000123345 0.000294643 -0.000467338 + 12 6 -0.000822271 -0.002440184 -0.000442783 + 13 1 0.000053195 0.000100182 -0.000096546 + 14 1 0.000041377 0.000032739 0.000046712 + 15 1 -0.000059737 0.000035734 0.000035500 + 16 1 0.000315588 0.000431325 0.000267380 + 17 1 -0.000305028 -0.000002318 -0.000265551 + 18 1 -0.000054110 0.000104555 0.000286702 + 19 1 0.000160605 0.000059169 -0.000248897 + 20 1 -0.000603348 0.000693084 -0.000036988 + 21 1 -0.000634659 -0.000017996 -0.000004199 + 22 1 0.000314052 0.000477099 0.000068672 + 23 1 -0.000134223 0.000866529 0.000163476 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.004572156 RMS 0.001167743 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.002136154 RMS 0.000559464 + Search for a local minimum. + Step number 8 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 3 4 5 6 7 + 8 + DE= -6.63D-05 DEPred=-6.37D-05 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 7.1352D-01 6.3021D-01 + Trust test= 1.04D+00 RLast= 2.10D-01 DXMaxT set to 6.30D-01 + ITU= 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00078 0.00491 0.01419 0.01772 0.01943 + Eigenvalues --- 0.02101 0.02116 0.02249 0.02281 0.02319 + Eigenvalues --- 0.02411 0.02454 0.02529 0.02648 0.02719 + Eigenvalues --- 0.05012 0.07557 0.07685 0.10082 0.10608 + Eigenvalues --- 0.14966 0.15953 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16006 0.16023 0.16052 0.16251 + Eigenvalues --- 0.17249 0.21112 0.23521 0.23625 0.24646 + Eigenvalues --- 0.24928 0.25042 0.25813 0.27938 0.30596 + Eigenvalues --- 0.34264 0.34553 0.34702 0.34790 0.34826 + Eigenvalues --- 0.35082 0.35155 0.35944 0.36096 0.36978 + Eigenvalues --- 0.39898 0.42356 0.43027 0.43958 0.45316 + Eigenvalues --- 0.46246 0.47111 0.50436 0.55242 0.57436 + Eigenvalues --- 0.63408 0.79665 0.98610 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 + RFO step: Lambda=-1.84541709D-04. + DidBck=F Rises=F RFO-DIIS coefs: 1.72252 -0.82376 1.57385 -0.69882 -0.77379 + Iteration 1 RMS(Cart)= 0.03062916 RMS(Int)= 0.00114054 + Iteration 2 RMS(Cart)= 0.00118027 RMS(Int)= 0.00006095 + Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00006094 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006094 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66620 0.00006 0.00108 -0.00124 -0.00017 2.66604 + R2 2.08169 -0.00011 -0.00008 0.00029 0.00021 2.08190 + R3 2.06931 -0.00006 0.00017 -0.00010 0.00006 2.06937 + R4 2.08148 -0.00008 -0.00022 0.00028 0.00006 2.08154 + R5 2.54495 0.00136 -0.00233 0.00041 -0.00192 2.54303 + R6 2.64321 -0.00129 0.00805 -0.00400 0.00403 2.64725 + R7 2.63167 0.00059 -0.00190 -0.00122 -0.00312 2.62856 + R8 2.62886 0.00181 -0.00664 0.00386 -0.00281 2.62606 + R9 2.05176 -0.00016 0.00020 -0.00036 -0.00016 2.05160 + R10 2.74487 -0.00108 0.00526 -0.00205 0.00321 2.74808 + R11 2.53654 0.00214 -0.01042 0.00406 -0.00637 2.53017 + R12 2.07821 0.00004 0.00013 0.00018 0.00031 2.07853 + R13 2.06821 0.00004 -0.00003 0.00032 0.00029 2.06850 + R14 2.07335 -0.00013 -0.00133 0.00013 -0.00119 2.07215 + R15 2.60148 -0.00157 0.00808 -0.00433 0.00377 2.60524 + R16 2.05799 -0.00001 -0.00012 0.00025 0.00013 2.05812 + R17 2.78588 0.00098 -0.00610 0.00146 -0.00464 2.78124 + R18 2.73465 0.00185 -0.00446 0.00404 -0.00039 2.73426 + R19 2.56308 0.00036 -0.00055 0.00180 0.00125 2.56433 + R20 2.33669 0.00012 0.00102 0.00040 0.00142 2.33811 + R21 1.91009 -0.00056 0.00117 -0.00088 0.00029 1.91038 + R22 1.90753 -0.00054 0.00119 -0.00128 -0.00009 1.90744 + R23 2.05499 -0.00086 0.00261 -0.00179 0.00082 2.05581 + A1 1.94428 -0.00010 0.00073 -0.00094 -0.00020 1.94407 + A2 1.85678 0.00002 0.00047 -0.00025 0.00022 1.85701 + A3 1.94408 0.00000 0.00039 -0.00027 0.00012 1.94420 + A4 1.90419 0.00005 -0.00110 0.00125 0.00014 1.90434 + A5 1.90881 0.00001 0.00072 -0.00070 0.00002 1.90883 + A6 1.90442 0.00003 -0.00132 0.00102 -0.00030 1.90412 + A7 2.06695 0.00058 0.00746 -0.00777 -0.00031 2.06664 + A8 2.00462 -0.00019 -0.00209 0.00149 -0.00063 2.00399 + A9 2.16436 0.00004 0.00715 -0.00570 0.00143 2.16579 + A10 2.11421 0.00014 -0.00502 0.00421 -0.00081 2.11340 + A11 2.07822 0.00051 -0.00269 -0.00011 -0.00285 2.07537 + A12 2.14549 0.00032 -0.00511 0.00504 -0.00009 2.14540 + A13 2.05932 -0.00083 0.00770 -0.00485 0.00283 2.06214 + A14 2.08472 0.00020 -0.00548 0.00059 -0.00494 2.07978 + A15 2.10921 -0.00079 0.00750 -0.00379 0.00364 2.11286 + A16 2.08808 0.00059 -0.00241 0.00313 0.00068 2.08876 + A17 1.93117 0.00001 0.00045 -0.00021 0.00024 1.93141 + A18 1.90826 0.00005 -0.00052 -0.00030 -0.00082 1.90744 + A19 1.91780 0.00017 -0.00473 0.00086 -0.00388 1.91392 + A20 1.90140 -0.00009 0.00194 -0.00064 0.00130 1.90270 + A21 1.90284 -0.00003 0.00047 0.00082 0.00128 1.90412 + A22 1.90206 -0.00011 0.00251 -0.00055 0.00195 1.90400 + A23 2.13493 0.00003 -0.00177 0.00255 0.00081 2.13574 + A24 2.04876 -0.00094 0.01211 -0.00763 0.00445 2.05321 + A25 2.09950 0.00091 -0.01032 0.00508 -0.00526 2.09424 + A26 2.04040 -0.00107 0.00341 -0.00165 0.00158 2.04198 + A27 2.07368 0.00037 -0.00441 0.00043 -0.00403 2.06966 + A28 2.16905 0.00070 0.00112 0.00135 0.00230 2.17134 + A29 2.02824 0.00146 -0.00732 0.00894 0.00137 2.02961 + A30 2.14400 -0.00102 0.00511 -0.00364 0.00123 2.14522 + A31 2.11086 -0.00043 0.00291 -0.00531 -0.00264 2.10822 + A32 2.06442 0.00037 -0.00696 0.00500 -0.00204 2.06238 + A33 2.15239 -0.00032 0.00849 -0.00430 0.00411 2.15650 + A34 2.05381 -0.00004 0.00056 -0.00056 -0.00008 2.05373 + A35 2.05590 -0.00027 0.00628 -0.00317 0.00308 2.05899 + A36 2.10171 0.00016 -0.00443 0.00084 -0.00373 2.09798 + A37 2.12551 0.00011 -0.00149 0.00233 0.00071 2.12621 + D1 1.07973 -0.00010 0.00805 -0.00552 0.00253 1.08226 + D2 -3.13019 -0.00008 0.00741 -0.00469 0.00273 -3.12746 + D3 -1.05675 -0.00004 0.00633 -0.00376 0.00257 -1.05418 + D4 3.13612 -0.00003 -0.00795 0.00352 -0.00445 3.13166 + D5 -0.00476 -0.00012 0.00301 -0.00686 -0.00383 -0.00859 + D6 3.12315 0.00010 -0.00274 -0.00152 -0.00425 3.11890 + D7 0.00141 -0.00000 0.00787 -0.00610 0.00172 0.00313 + D8 -0.01913 0.00020 -0.01344 0.00853 -0.00485 -0.02399 + D9 -3.14087 0.00009 -0.00283 0.00395 0.00111 -3.13976 + D10 -3.13833 -0.00002 -0.00492 0.00461 -0.00030 -3.13863 + D11 -0.00891 -0.00005 0.01051 0.00470 0.01519 0.00628 + D12 0.00402 -0.00012 0.00673 -0.00639 0.00036 0.00438 + D13 3.13344 -0.00015 0.02217 -0.00631 0.01585 -3.13389 + D14 3.11206 -0.00024 0.00210 -0.00751 -0.00539 3.10667 + D15 0.02266 -0.00015 0.01284 -0.00597 0.00692 0.02958 + D16 -0.04840 -0.00013 -0.00801 -0.00304 -0.01110 -0.05950 + D17 -3.13781 -0.00003 0.00272 -0.00150 0.00121 -3.13660 + D18 -1.82016 0.00043 0.08262 0.00579 0.08837 -1.73179 + D19 0.27407 0.00035 0.08497 0.00468 0.08960 0.36367 + D20 2.36088 0.00035 0.08484 0.00434 0.08913 2.45001 + D21 1.26989 0.00029 0.07221 0.00406 0.07632 1.34621 + D22 -2.91906 0.00021 0.07456 0.00295 0.07755 -2.84151 + D23 -0.83226 0.00021 0.07443 0.00261 0.07708 -0.75517 + D24 -0.01080 0.00002 -0.00559 0.00131 -0.00436 -0.01516 + D25 3.12856 0.00006 -0.00311 0.00009 -0.00307 3.12549 + D26 -3.10011 0.00013 0.00522 0.00293 0.00819 -3.09192 + D27 0.03925 0.00017 0.00771 0.00170 0.00947 0.04872 + D28 -3.13550 -0.00009 0.02115 -0.01151 0.00958 -3.12592 + D29 -0.00475 0.00007 -0.00122 0.00085 -0.00037 -0.00512 + D30 0.00839 -0.00013 0.01852 -0.01023 0.00826 0.01665 + D31 3.13914 0.00003 -0.00386 0.00212 -0.00170 3.13744 + D32 -3.08518 0.00013 -0.02556 0.00256 -0.02305 -3.10823 + D33 0.07093 -0.00015 -0.02271 0.00295 -0.01984 0.05110 + D34 0.06791 -0.00004 -0.00195 -0.01053 -0.01241 0.05550 + D35 -3.05916 -0.00032 0.00089 -0.01014 -0.00919 -3.06836 + D36 0.00797 -0.00001 0.00063 0.00171 0.00230 0.01027 + D37 -3.12127 0.00002 -0.01501 0.00163 -0.01343 -3.13470 + D38 3.13786 0.00015 -0.02351 0.01502 -0.00847 3.12940 + D39 0.00862 0.00018 -0.03915 0.01494 -0.02419 -0.01557 + D40 3.08578 0.00003 -0.00694 0.00709 0.00017 3.08595 + D41 0.11805 -0.00004 -0.02014 0.00608 -0.01406 0.10399 + D42 -0.07004 0.00030 -0.00966 0.00672 -0.00294 -0.07298 + D43 -3.03777 0.00023 -0.02287 0.00571 -0.01717 -3.05494 + Item Value Threshold Converged? + Maximum Force 0.002136 0.000450 NO + RMS Force 0.000559 0.000300 NO + Maximum Displacement 0.163649 0.001800 NO + RMS Displacement 0.030635 0.001200 NO + Predicted change in Energy=-6.329211D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.196633 -2.391743 -0.808761 + 2 8 0 -2.262428 -0.983206 -0.854250 + 3 6 0 -1.181498 -0.279052 -0.471226 + 4 6 0 -1.324662 1.111768 -0.558065 + 5 7 0 -0.269132 1.922075 -0.157587 + 6 6 0 -0.395082 3.365092 -0.286439 + 7 6 0 0.882778 1.393061 0.273597 + 8 6 0 1.082460 0.031826 0.361932 + 9 6 0 2.387354 -0.420378 0.870724 + 10 7 0 2.583262 -1.762452 0.913929 + 11 8 0 3.264191 0.360597 1.260705 + 12 6 0 0.002917 -0.852436 -0.020451 + 13 1 0 -2.036099 -2.753441 0.219408 + 14 1 0 -3.162891 -2.758231 -1.170973 + 15 1 0 -1.397278 -2.777922 -1.460840 + 16 1 0 -2.235523 1.590735 -0.903876 + 17 1 0 0.115546 3.719753 -1.193782 + 18 1 0 -1.455049 3.631602 -0.346424 + 19 1 0 0.048604 3.853779 0.589185 + 20 1 0 1.678480 2.079683 0.559206 + 21 1 0 3.487008 -2.103408 1.212208 + 22 1 0 1.928529 -2.434194 0.541208 + 23 1 0 0.100945 -1.934507 0.034470 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410806 0.000000 + 3 C 2.368098 1.345715 0.000000 + 4 C 3.619084 2.314314 1.400863 0.000000 + 5 N 4.769519 3.591549 2.403278 1.389649 0.000000 + 6 C 6.054713 4.766244 3.732611 2.452624 1.454223 + 7 C 4.997900 4.100122 2.758978 2.375622 1.338907 + 8 C 4.242247 3.701036 2.432346 2.794084 2.381123 + 9 C 5.264967 4.991270 3.815430 4.262390 3.688011 + 10 N 5.119674 5.216742 4.276980 5.069495 4.781218 + 11 O 6.455901 6.068143 4.813822 4.992970 4.115111 + 12 C 2.798021 2.417460 1.390973 2.430965 2.791188 + 13 H 1.101694 2.082714 2.707382 4.006301 5.012459 + 14 H 1.095064 2.015406 3.249906 4.328006 5.595182 + 15 H 1.101503 2.082653 2.696340 3.993741 5.006112 + 16 H 3.983803 2.574560 2.189579 1.085662 2.129184 + 17 H 6.545594 5.280897 4.265543 3.046296 2.110290 + 18 H 6.086409 4.712345 3.922196 2.532065 2.089148 + 19 H 6.782468 5.551648 4.440486 3.274242 2.095257 + 20 H 6.073012 5.187475 3.847713 3.347239 2.081303 + 21 H 6.039141 6.211370 5.287455 6.051727 5.673574 + 22 H 4.340643 4.649387 3.916878 4.936142 4.929007 + 23 H 2.489772 2.698209 2.154279 3.415149 3.879055 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.415673 0.000000 + 8 C 3.703266 1.378636 0.000000 + 9 C 4.838466 2.430816 1.471769 0.000000 + 10 N 6.050052 3.641282 2.403443 1.356986 0.000000 + 11 O 4.981057 2.776957 2.382400 1.237275 2.256381 + 12 C 4.244607 2.429583 1.446910 2.581937 2.891259 + 13 H 6.354940 5.071120 4.183711 5.043245 4.775240 + 14 H 6.777776 5.973897 5.306338 6.359190 6.193276 + 15 H 6.334054 5.060042 4.167287 5.031664 4.745041 + 16 H 2.629979 3.339059 3.878335 5.344601 6.145646 + 17 H 1.099908 2.855757 4.117764 5.154026 6.370765 + 18 H 1.094602 3.295592 4.460842 5.715246 6.855090 + 19 H 1.096536 2.617360 3.965832 4.880310 6.170251 + 20 H 2.582063 1.089111 2.141933 2.617222 3.963138 + 21 H 6.871758 4.459630 3.326266 2.039226 1.010929 + 22 H 6.302054 3.976568 2.613279 2.091544 1.009373 + 23 H 5.332427 3.426536 2.221952 2.866980 2.639120 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.707925 0.000000 + 13 H 6.234950 2.798024 0.000000 + 14 H 7.546358 3.870155 1.789649 0.000000 + 15 H 6.243909 2.782583 1.797755 1.789357 0.000000 + 16 H 6.037010 3.429305 4.491481 4.454757 4.483082 + 17 H 5.217509 4.721684 6.966271 7.260369 6.676807 + 18 H 5.962680 4.726364 6.436346 6.665326 6.505940 + 19 H 4.795128 4.745755 6.938161 7.558474 7.090320 + 20 H 2.441687 3.426489 6.105132 7.059589 6.094030 + 21 H 2.474534 3.901701 5.649151 7.094329 5.608601 + 22 H 3.180019 2.554487 3.990457 5.381368 3.897094 + 23 H 4.096008 1.087890 2.296042 3.575505 2.278590 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 3.185010 0.000000 + 18 H 2.255001 1.786772 0.000000 + 19 H 3.545114 1.789250 1.784853 0.000000 + 20 H 4.207029 2.864535 3.612148 2.409317 0.000000 + 21 H 7.132451 7.145961 7.729398 6.906436 4.603851 + 22 H 5.968890 6.645914 7.002169 6.563156 4.520833 + 23 H 4.332078 5.786145 5.792043 5.815041 4.344846 + 21 22 23 + 21 H 0.000000 + 22 H 1.728733 0.000000 + 23 H 3.589014 1.961259 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.776679 -2.201361 -0.012042 + 2 8 0 2.705144 -0.792375 -0.016177 + 3 6 0 1.490617 -0.212920 -0.005915 + 4 6 0 1.507418 1.187822 0.001711 + 5 7 0 0.299262 1.874263 -0.015076 + 6 6 0 0.309161 3.327517 0.037054 + 7 6 0 -0.867999 1.218474 -0.004285 + 8 6 0 -0.941083 -0.158184 0.006090 + 9 6 0 -2.285976 -0.755913 -0.003181 + 10 7 0 -2.341845 -2.110790 0.047779 + 11 8 0 -3.320949 -0.081473 -0.072554 + 12 6 0 0.290938 -0.916878 -0.001274 + 13 1 0 2.307092 -2.630116 -0.911701 + 14 1 0 3.841513 -2.456840 -0.007063 + 15 1 0 2.300145 -2.625251 0.886034 + 16 1 0 2.425707 1.766942 -0.003292 + 17 1 0 0.112288 3.680521 1.060004 + 18 1 0 1.289157 3.694188 -0.284372 + 19 1 0 -0.460750 3.726001 -0.634392 + 20 1 0 -1.781079 1.812146 -0.002963 + 21 1 0 -3.251512 -2.549523 0.092452 + 22 1 0 -1.531277 -2.698177 0.177353 + 23 1 0 0.294710 -2.004761 -0.000078 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1122507 0.7708905 0.4581474 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.2989722855 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.2782344494 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.2793248850 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22510. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.38D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 0.999999 0.000020 -0.000395 0.001096 Ang= 0.13 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10513152. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. + Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1214 309. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1481. + Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1311 292. + Error on total polarization charges = 0.03298 + SCF Done: E(UPBE1PBE) = -570.402365843 A.U. after 15 cycles + NFock= 15 Conv=0.66D-08 -V/T= 2.0104 + = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7673, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22510. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000343495 -0.000415702 -0.000122303 + 2 8 -0.001142947 -0.001123129 -0.000620539 + 3 6 0.000589323 0.004321583 -0.000559891 + 4 6 -0.001533633 -0.005410450 -0.000428895 + 5 7 -0.001658828 0.007454715 -0.000732502 + 6 6 0.000495061 -0.002276062 0.000113656 + 7 6 0.005435423 -0.005954640 0.002320445 + 8 6 -0.001796039 0.004504375 0.000047706 + 9 6 0.000433796 -0.001059133 0.001053404 + 10 7 0.001744718 -0.000620140 0.000074842 + 11 8 -0.000146958 0.000251227 -0.000889830 + 12 6 -0.000454890 -0.003727072 -0.000571945 + 13 1 0.000064761 0.000124174 -0.000156863 + 14 1 0.000052161 0.000058660 0.000078602 + 15 1 -0.000080632 0.000062011 0.000044800 + 16 1 0.000392663 0.000673330 0.000348036 + 17 1 -0.000457930 -0.000035968 -0.000313851 + 18 1 -0.000110963 0.000203572 0.000320783 + 19 1 0.000170073 0.000172172 -0.000292553 + 20 1 -0.000956350 0.001040458 -0.000087797 + 21 1 -0.000868841 -0.000027968 0.000023780 + 22 1 0.000191358 0.000555663 -0.000049378 + 23 1 -0.000017831 0.001228323 0.000400294 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.007454715 RMS 0.001864811 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.004036594 RMS 0.000834077 + Search for a local minimum. + Step number 9 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 4 5 6 7 8 + 9 + DE= -7.31D-05 DEPred=-6.33D-05 R= 1.16D+00 + TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 1.0599D+00 6.4021D-01 + Trust test= 1.16D+00 RLast= 2.13D-01 DXMaxT set to 6.40D-01 + ITU= 1 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00022 0.00493 0.01421 0.01780 0.01960 + Eigenvalues --- 0.02110 0.02137 0.02250 0.02280 0.02323 + Eigenvalues --- 0.02412 0.02455 0.02522 0.02683 0.02740 + Eigenvalues --- 0.05039 0.07583 0.07716 0.10083 0.10607 + Eigenvalues --- 0.14988 0.15966 0.15999 0.16000 0.16000 + Eigenvalues --- 0.16005 0.16009 0.16020 0.16054 0.16258 + Eigenvalues --- 0.17769 0.21732 0.23565 0.23871 0.24643 + Eigenvalues --- 0.24980 0.25261 0.26725 0.27918 0.30565 + Eigenvalues --- 0.34269 0.34554 0.34716 0.34792 0.34849 + Eigenvalues --- 0.35083 0.35179 0.35943 0.36106 0.36973 + Eigenvalues --- 0.40343 0.42372 0.43035 0.44114 0.45867 + Eigenvalues --- 0.46270 0.47269 0.50233 0.55348 0.57427 + Eigenvalues --- 0.63339 0.98064 1.52735 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 + RFO step: Lambda=-3.13911803D-04. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + DIIS inversion failure, remove point 4. + RFO-DIIS uses 3 points instead of 6 + DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.24104 -0.75896 0.00000 0.00000 + RFO-DIIS coefs: 0.00000 + Iteration 1 RMS(Cart)= 0.08227064 RMS(Int)= 0.04324071 + Iteration 2 RMS(Cart)= 0.05920552 RMS(Int)= 0.00484919 + Iteration 3 RMS(Cart)= 0.00500166 RMS(Int)= 0.00027612 + Iteration 4 RMS(Cart)= 0.00002437 RMS(Int)= 0.00027554 + Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027554 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66604 0.00017 0.00018 -0.00008 0.00010 2.66614 + R2 2.08190 -0.00017 0.00059 0.00014 0.00073 2.08263 + R3 2.06937 -0.00009 0.00021 -0.00002 0.00019 2.06956 + R4 2.08154 -0.00010 0.00016 0.00003 0.00018 2.08172 + R5 2.54303 0.00205 -0.00684 -0.00162 -0.00846 2.53457 + R6 2.64725 -0.00210 0.01201 0.00379 0.01576 2.66301 + R7 2.62856 0.00129 -0.00785 -0.00341 -0.01121 2.61735 + R8 2.62606 0.00266 -0.00919 -0.00208 -0.01136 2.61470 + R9 2.05160 -0.00014 -0.00014 -0.00026 -0.00040 2.05120 + R10 2.74808 -0.00192 0.00977 0.00227 0.01204 2.76012 + R11 2.53017 0.00404 -0.01765 -0.00563 -0.02333 2.50683 + R12 2.07853 0.00003 0.00098 0.00053 0.00152 2.08004 + R13 2.06850 0.00015 0.00088 0.00087 0.00175 2.07024 + R14 2.07215 -0.00009 -0.00317 -0.00187 -0.00504 2.06712 + R15 2.60524 -0.00233 0.01100 0.00367 0.01471 2.61995 + R16 2.05812 -0.00007 0.00034 0.00004 0.00038 2.05850 + R17 2.78124 0.00155 -0.01272 -0.00481 -0.01753 2.76371 + R18 2.73426 0.00213 -0.00328 0.00074 -0.00245 2.73182 + R19 2.56433 0.00023 0.00306 0.00198 0.00504 2.56937 + R20 2.33811 -0.00022 0.00322 0.00199 0.00521 2.34332 + R21 1.91038 -0.00076 0.00125 -0.00023 0.00102 1.91140 + R22 1.90744 -0.00048 0.00030 -0.00019 0.00011 1.90755 + R23 2.05581 -0.00120 0.00306 -0.00010 0.00297 2.05878 + A1 1.94407 -0.00010 -0.00060 -0.00053 -0.00113 1.94294 + A2 1.85701 0.00001 0.00039 0.00036 0.00075 1.85776 + A3 1.94420 -0.00002 0.00012 -0.00009 0.00003 1.94423 + A4 1.90434 0.00006 0.00045 0.00051 0.00097 1.90531 + A5 1.90883 0.00001 0.00043 -0.00009 0.00033 1.90916 + A6 1.90412 0.00005 -0.00080 -0.00013 -0.00093 1.90320 + A7 2.06664 0.00078 -0.00038 -0.00031 -0.00069 2.06595 + A8 2.00399 -0.00015 -0.00121 -0.00040 -0.00174 2.00226 + A9 2.16579 -0.00008 0.00445 0.00134 0.00565 2.17144 + A10 2.11340 0.00023 -0.00324 -0.00094 -0.00393 2.10948 + A11 2.07537 0.00083 -0.00766 -0.00254 -0.01020 2.06517 + A12 2.14540 0.00042 -0.00227 0.00147 -0.00094 2.14446 + A13 2.06214 -0.00125 0.00963 0.00097 0.01046 2.07260 + A14 2.07978 0.00017 -0.01376 -0.00834 -0.02256 2.05722 + A15 2.11286 -0.00128 0.01080 0.00350 0.01385 2.12671 + A16 2.08876 0.00110 0.00141 0.00370 0.00455 2.09331 + A17 1.93141 -0.00006 0.00071 -0.00018 0.00051 1.93192 + A18 1.90744 0.00010 -0.00244 -0.00108 -0.00355 1.90390 + A19 1.91392 0.00035 -0.01128 -0.00458 -0.01590 1.89802 + A20 1.90270 -0.00017 0.00395 0.00097 0.00492 1.90762 + A21 1.90412 -0.00004 0.00343 0.00235 0.00575 1.90987 + A22 1.90400 -0.00020 0.00586 0.00261 0.00841 1.91241 + A23 2.13574 -0.00022 0.00118 0.00067 0.00208 2.13782 + A24 2.05321 -0.00133 0.01438 0.00273 0.01698 2.07019 + A25 2.09424 0.00155 -0.01555 -0.00339 -0.01907 2.07517 + A26 2.04198 -0.00116 0.00595 0.00175 0.00718 2.04916 + A27 2.06966 0.00085 -0.01039 -0.00412 -0.01442 2.05524 + A28 2.17134 0.00032 0.00411 0.00220 0.00579 2.17713 + A29 2.02961 0.00134 0.00058 0.00280 0.00337 2.03298 + A30 2.14522 -0.00123 0.00485 0.00051 0.00535 2.15057 + A31 2.10822 -0.00010 -0.00554 -0.00328 -0.00883 2.09938 + A32 2.06238 0.00057 -0.00524 -0.00107 -0.00710 2.05528 + A33 2.15650 -0.00058 0.01094 0.00419 0.01435 2.17085 + A34 2.05373 0.00002 0.00024 0.00039 -0.00016 2.05357 + A35 2.05899 -0.00041 0.00893 0.00334 0.01180 2.07079 + A36 2.09798 0.00046 -0.00943 -0.00362 -0.01409 2.08389 + A37 2.12621 -0.00005 0.00090 0.00022 0.00003 2.12624 + D1 1.08226 -0.00014 0.00759 0.00009 0.00768 1.08994 + D2 -3.12746 -0.00012 0.00805 0.00064 0.00869 -3.11877 + D3 -1.05418 -0.00006 0.00739 0.00065 0.00804 -1.04614 + D4 3.13166 -0.00004 -0.01250 -0.00808 -0.02055 3.11112 + D5 -0.00859 -0.00015 -0.00923 -0.00826 -0.01753 -0.02612 + D6 3.11890 0.00020 -0.01262 -0.00100 -0.01367 3.10523 + D7 0.00313 0.00002 0.00464 0.00350 0.00810 0.01123 + D8 -0.02399 0.00030 -0.01579 -0.00083 -0.01656 -0.04055 + D9 -3.13976 0.00012 0.00147 0.00367 0.00521 -3.13455 + D10 -3.13863 -0.00005 -0.00045 -0.00235 -0.00266 -3.14129 + D11 0.00628 -0.00012 0.04514 0.02011 0.06500 0.07128 + D12 0.00438 -0.00016 0.00302 -0.00254 0.00053 0.00491 + D13 -3.13389 -0.00024 0.04861 0.01992 0.06819 -3.06570 + D14 3.10667 -0.00032 -0.01246 -0.01552 -0.02770 3.07897 + D15 0.02958 -0.00025 0.01977 0.00501 0.02494 0.05452 + D16 -0.05950 -0.00013 -0.02899 -0.01980 -0.04871 -0.10822 + D17 -3.13660 -0.00006 0.00324 0.00073 0.00393 -3.13267 + D18 -1.73179 0.00057 0.24137 0.15404 0.39515 -1.33663 + D19 0.36367 0.00040 0.24514 0.15444 0.39929 0.76297 + D20 2.45001 0.00043 0.24397 0.15419 0.39790 2.84791 + D21 1.34621 0.00041 0.20986 0.13380 0.34393 1.69014 + D22 -2.84151 0.00024 0.21363 0.13420 0.34807 -2.49344 + D23 -0.75517 0.00027 0.21246 0.13395 0.34668 -0.40849 + D24 -0.01516 0.00006 -0.01062 -0.00565 -0.01655 -0.03170 + D25 3.12549 0.00011 -0.00786 -0.00286 -0.01104 3.11445 + D26 -3.09192 0.00016 0.02217 0.01543 0.03814 -3.05378 + D27 0.04872 0.00022 0.02492 0.01822 0.04365 0.09237 + D28 -3.12592 -0.00015 0.02714 0.01039 0.03731 -3.08860 + D29 -0.00512 0.00011 -0.00274 0.00200 -0.00068 -0.00581 + D30 0.01665 -0.00020 0.02428 0.00753 0.03177 0.04842 + D31 3.13744 0.00006 -0.00560 -0.00086 -0.00622 3.13122 + D32 -3.10823 0.00027 -0.05173 -0.02541 -0.07732 3.09764 + D33 0.05110 -0.00021 -0.04390 -0.02684 -0.07088 -0.01978 + D34 0.05550 -0.00001 -0.01988 -0.01639 -0.03613 0.01936 + D35 -3.06836 -0.00050 -0.01205 -0.01783 -0.02970 -3.09805 + D36 0.01027 -0.00004 0.00633 0.00204 0.00827 0.01854 + D37 -3.13470 0.00004 -0.03992 -0.02081 -0.06113 3.08735 + D38 3.12940 0.00023 -0.02596 -0.00703 -0.03279 3.09661 + D39 -0.01557 0.00031 -0.07220 -0.02989 -0.10219 -0.11777 + D40 3.08595 0.00002 0.00039 0.00249 0.00289 3.08884 + D41 0.10399 -0.00011 -0.04091 -0.02381 -0.06477 0.03922 + D42 -0.07298 0.00048 -0.00718 0.00393 -0.00320 -0.07618 + D43 -3.05494 0.00036 -0.04849 -0.02236 -0.07086 -3.12579 + Item Value Threshold Converged? + Maximum Force 0.004037 0.000450 NO + RMS Force 0.000834 0.000300 NO + Maximum Displacement 0.701906 0.001800 NO + RMS Displacement 0.133169 0.001200 NO + Predicted change in Energy=-2.676307D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.176025 -2.386914 -0.850113 + 2 8 0 -2.253468 -0.978210 -0.859306 + 3 6 0 -1.175476 -0.278157 -0.476189 + 4 6 0 -1.324178 1.121150 -0.551537 + 5 7 0 -0.272541 1.916629 -0.132338 + 6 6 0 -0.405573 3.362686 -0.289045 + 7 6 0 0.878482 1.397965 0.274961 + 8 6 0 1.095949 0.030469 0.344394 + 9 6 0 2.382615 -0.420601 0.873458 + 10 7 0 2.555603 -1.764774 0.982660 + 11 8 0 3.278069 0.356686 1.236322 + 12 6 0 0.010916 -0.844141 -0.039747 + 13 1 0 -2.004752 -2.772201 0.168120 + 14 1 0 -3.141485 -2.752820 -1.215329 + 15 1 0 -1.378254 -2.749902 -1.517440 + 16 1 0 -2.240768 1.599173 -0.882533 + 17 1 0 -0.248177 3.656298 -1.338132 + 18 1 0 -1.410306 3.666097 0.025008 + 19 1 0 0.339945 3.854806 0.342281 + 20 1 0 1.680182 2.074110 0.569422 + 21 1 0 3.454978 -2.099586 1.302190 + 22 1 0 1.874822 -2.452332 0.694997 + 23 1 0 0.125239 -1.927429 -0.058206 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410860 0.000000 + 3 C 2.363846 1.341238 0.000000 + 4 C 3.622333 2.316380 1.409202 0.000000 + 5 N 4.760140 3.582268 2.398043 1.383638 0.000000 + 6 C 6.042118 4.752188 3.726059 2.436641 1.460594 + 7 C 4.992105 4.091684 2.755423 2.368847 1.326559 + 8 C 4.239859 3.699314 2.434744 2.801659 2.378579 + 9 C 5.255309 4.980628 3.808129 4.260037 3.677515 + 10 N 5.112184 5.209480 4.273081 5.072969 4.774343 + 11 O 6.451952 6.063951 4.813500 4.996150 4.112600 + 12 C 2.796346 2.411863 1.385043 2.430385 2.776827 + 13 H 1.102080 2.082274 2.706120 4.017371 5.007590 + 14 H 1.095164 2.016077 3.245840 4.330227 5.586364 + 15 H 1.101600 2.082795 2.689767 3.990105 4.991755 + 16 H 3.986744 2.577519 2.196436 1.085450 2.130138 + 17 H 6.362010 5.072389 4.133131 2.864173 2.116833 + 18 H 6.163692 4.802345 3.982899 2.610858 2.092822 + 19 H 6.834543 5.614949 4.477475 3.322814 2.087327 + 20 H 6.065158 5.179915 3.844639 3.345274 2.080960 + 21 H 6.035160 6.206118 5.284064 6.053905 5.664119 + 22 H 4.336013 4.650986 3.924670 4.955524 4.937963 + 23 H 2.476703 2.683473 2.141651 3.411454 3.865295 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.413924 0.000000 + 8 C 3.709378 1.386419 0.000000 + 9 C 4.841349 2.434706 1.462491 0.000000 + 10 N 6.056125 3.649177 2.400182 1.359652 0.000000 + 11 O 4.993195 2.786843 2.379832 1.240034 2.255414 + 12 C 4.234738 2.424614 1.445615 2.576487 2.892804 + 13 H 6.356352 5.070971 4.183346 5.027575 4.740805 + 14 H 6.763330 5.967422 5.304270 6.349642 6.185807 + 15 H 6.310214 5.050779 4.161559 5.028535 4.764054 + 16 H 2.613455 3.333166 3.885854 5.342158 6.148191 + 17 H 1.100711 2.995246 4.217132 5.332288 6.529570 + 18 H 1.095526 3.231942 4.427315 5.639788 6.792635 + 19 H 1.093870 2.516073 3.898346 4.767993 6.074448 + 20 H 2.597646 1.089312 2.137390 2.609489 3.959061 + 21 H 6.875485 4.463898 3.319566 2.037833 1.011470 + 22 H 6.323209 3.999239 2.625618 2.101817 1.009430 + 23 H 5.321689 3.425876 2.222101 2.869542 2.648873 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.707375 0.000000 + 13 H 6.232110 2.797060 0.000000 + 14 H 7.542565 3.868162 1.790661 0.000000 + 15 H 6.238224 2.783037 1.798363 1.788928 0.000000 + 16 H 6.040768 3.427849 4.502053 4.456668 4.479006 + 17 H 5.472628 4.691150 6.832273 7.033002 6.507583 + 18 H 5.865181 4.729303 6.467266 6.762981 6.598880 + 19 H 4.654968 4.725919 7.031726 7.629366 7.073397 + 20 H 2.438759 3.416683 6.101354 7.052167 6.081128 + 21 H 2.463515 3.903652 5.616688 7.090693 5.633236 + 22 H 3.186333 2.569100 3.928233 5.376149 3.945368 + 23 H 4.102843 1.089461 2.302548 3.562540 2.250848 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.899958 0.000000 + 18 H 2.405301 1.791310 0.000000 + 19 H 3.639798 1.791391 1.788757 0.000000 + 20 H 4.208038 3.140167 3.518796 2.240247 0.000000 + 21 H 7.134097 7.335861 7.651488 6.788199 4.594190 + 22 H 5.986766 6.779093 6.976828 6.500789 4.532365 + 23 H 4.326017 5.740702 5.801065 5.800064 4.338673 + 21 22 23 + 21 H 0.000000 + 22 H 1.729163 0.000000 + 23 H 3.601038 1.975823 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.748930 -2.226922 0.013770 + 2 8 0 2.690504 -0.817881 -0.027665 + 3 6 0 1.485492 -0.229191 -0.010044 + 4 6 0 1.517732 1.179633 -0.015113 + 5 7 0 0.315347 1.863736 -0.042125 + 6 6 0 0.357492 3.321755 0.033628 + 7 6 0 -0.850496 1.232126 -0.001646 + 8 6 0 -0.947596 -0.150453 0.033084 + 9 6 0 -2.289260 -0.731969 0.007442 + 10 7 0 -2.361347 -2.089580 -0.011259 + 11 8 0 -3.324665 -0.050270 -0.022666 + 12 6 0 0.280895 -0.912256 0.016654 + 13 1 0 2.264373 -2.674231 -0.869236 + 14 1 0 3.811222 -2.493227 0.014484 + 15 1 0 2.278699 -2.621922 0.928309 + 16 1 0 2.442318 1.747620 -0.042164 + 17 1 0 0.556089 3.652044 1.064663 + 18 1 0 1.151376 3.691836 -0.624373 + 19 1 0 -0.606829 3.718977 -0.296301 + 20 1 0 -1.764810 1.824264 0.000098 + 21 1 0 -3.279443 -2.513033 0.018064 + 22 1 0 -1.560807 -2.703444 0.024164 + 23 1 0 0.283967 -1.999105 0.091974 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1140862 0.7721191 0.4588247 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.8283607043 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.8076088988 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.8086939591 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22514. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.39D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 0.999985 0.000062 -0.001759 0.005278 Ang= 0.64 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7675 S= 0.5087 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10648368. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 823. + Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 840 218. + Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 190. + Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1753 823. + Error on total polarization charges = 0.03306 + SCF Done: E(UPBE1PBE) = -570.402294432 A.U. after 17 cycles + NFock= 17 Conv=0.41D-08 -V/T= 2.0104 + = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7673, after 0.7502 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22514. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000600311 -0.000821862 -0.000075381 + 2 8 -0.003016629 -0.002943908 -0.001999791 + 3 6 0.000068598 0.011938207 -0.000782120 + 4 6 -0.003445647 -0.012925055 0.000611615 + 5 7 -0.004644395 0.018912131 -0.006369418 + 6 6 0.000833206 -0.006338721 0.001749929 + 7 6 0.015201355 -0.014467732 0.006149864 + 8 6 -0.006800976 0.009648144 -0.000265841 + 9 6 0.003635422 -0.002668872 0.003493006 + 10 7 0.003153020 -0.000287651 -0.000114802 + 11 8 -0.001356771 -0.000037219 -0.002306816 + 12 6 0.001347242 -0.008491738 -0.001799707 + 13 1 0.000083351 0.000198186 -0.000392402 + 14 1 0.000090999 0.000141531 0.000206303 + 15 1 -0.000171818 0.000125713 0.000097418 + 16 1 0.000628900 0.001523766 0.000478371 + 17 1 -0.000788382 -0.000968221 0.000284090 + 18 1 -0.000663206 0.000860810 0.000159540 + 19 1 0.000018038 0.001206678 -0.000151133 + 20 1 -0.002104548 0.002293110 -0.000411531 + 21 1 -0.001646224 -0.000049456 0.000091570 + 22 1 -0.000002841 0.001123650 -0.000491198 + 23 1 0.000181618 0.002028509 0.001838435 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018912131 RMS 0.004789378 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.011811867 RMS 0.002114458 + Search for a local minimum. + Step number 10 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 4 5 6 7 8 + 10 9 + DE= 7.14D-05 DEPred=-2.68D-04 R=-2.67D-01 + Trust test=-2.67D-01 RLast= 9.47D-01 DXMaxT set to 3.20D-01 + ITU= -1 1 1 1 1 -1 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00113 0.00500 0.01419 0.01765 0.02068 + Eigenvalues --- 0.02117 0.02170 0.02244 0.02285 0.02325 + Eigenvalues --- 0.02416 0.02447 0.02487 0.02653 0.02716 + Eigenvalues --- 0.05125 0.07634 0.07842 0.10087 0.10605 + Eigenvalues --- 0.15002 0.15973 0.15993 0.16000 0.16003 + Eigenvalues --- 0.16005 0.16019 0.16052 0.16189 0.16247 + Eigenvalues --- 0.17362 0.21981 0.23542 0.23692 0.24597 + Eigenvalues --- 0.24988 0.25338 0.26328 0.28008 0.30435 + Eigenvalues --- 0.34187 0.34553 0.34747 0.34761 0.34805 + Eigenvalues --- 0.35083 0.35197 0.35946 0.36115 0.36987 + Eigenvalues --- 0.40414 0.42367 0.42875 0.44191 0.45854 + Eigenvalues --- 0.46298 0.47356 0.49748 0.55383 0.57301 + Eigenvalues --- 0.62837 0.97693 1.22125 + RFO step: Lambda=-2.87248531D-04 EMin= 1.13178864D-03 + Quartic linear search produced a step of -0.47595. + Iteration 1 RMS(Cart)= 0.04175332 RMS(Int)= 0.00195790 + Iteration 2 RMS(Cart)= 0.00204691 RMS(Int)= 0.00007244 + Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00007237 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007237 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66614 0.00036 -0.00005 -0.00008 -0.00013 2.66601 + R2 2.08263 -0.00041 -0.00035 0.00005 -0.00030 2.08233 + R3 2.06956 -0.00020 -0.00009 -0.00006 -0.00014 2.06941 + R4 2.08172 -0.00022 -0.00009 0.00003 -0.00005 2.08167 + R5 2.53457 0.00523 0.00403 -0.00007 0.00396 2.53853 + R6 2.66301 -0.00547 -0.00750 -0.00096 -0.00845 2.65455 + R7 2.61735 0.00445 0.00533 0.00014 0.00546 2.62281 + R8 2.61470 0.00600 0.00541 0.00108 0.00651 2.62120 + R9 2.05120 -0.00000 0.00019 0.00004 0.00023 2.05143 + R10 2.76012 -0.00535 -0.00573 -0.00098 -0.00671 2.75341 + R11 2.50683 0.01181 0.01111 0.00179 0.01292 2.51975 + R12 2.08004 -0.00064 -0.00072 -0.00045 -0.00117 2.07887 + R13 2.07024 0.00090 -0.00083 0.00127 0.00044 2.07068 + R14 2.06712 0.00045 0.00240 -0.00009 0.00231 2.06942 + R15 2.61995 -0.00523 -0.00700 -0.00102 -0.00802 2.61193 + R16 2.05850 -0.00024 -0.00018 0.00011 -0.00007 2.05843 + R17 2.76371 0.00417 0.00834 0.00025 0.00859 2.77230 + R18 2.73182 0.00355 0.00116 0.00171 0.00285 2.73467 + R19 2.56937 -0.00066 -0.00240 0.00098 -0.00142 2.56795 + R20 2.34332 -0.00167 -0.00248 0.00044 -0.00204 2.34128 + R21 1.91140 -0.00142 -0.00049 -0.00044 -0.00093 1.91047 + R22 1.90755 -0.00064 -0.00005 -0.00063 -0.00068 1.90687 + R23 2.05878 -0.00203 -0.00141 -0.00041 -0.00182 2.05696 + A1 1.94294 -0.00007 0.00054 -0.00061 -0.00007 1.94287 + A2 1.85776 -0.00005 -0.00036 -0.00022 -0.00057 1.85718 + A3 1.94423 -0.00005 -0.00001 -0.00005 -0.00007 1.94416 + A4 1.90531 0.00005 -0.00046 0.00059 0.00013 1.90543 + A5 1.90916 -0.00001 -0.00016 -0.00002 -0.00018 1.90898 + A6 1.90320 0.00013 0.00044 0.00035 0.00079 1.90399 + A7 2.06595 0.00154 0.00033 -0.00119 -0.00086 2.06509 + A8 2.00226 -0.00022 0.00083 0.00008 0.00094 2.00320 + A9 2.17144 -0.00050 -0.00269 -0.00088 -0.00354 2.16790 + A10 2.10948 0.00072 0.00187 0.00082 0.00261 2.11209 + A11 2.06517 0.00218 0.00485 0.00032 0.00517 2.07034 + A12 2.14446 0.00064 0.00045 0.00164 0.00212 2.14658 + A13 2.07260 -0.00281 -0.00498 -0.00197 -0.00692 2.06569 + A14 2.05722 -0.00013 0.01074 -0.00390 0.00690 2.06412 + A15 2.12671 -0.00330 -0.00659 -0.00075 -0.00728 2.11943 + A16 2.09331 0.00348 -0.00217 0.00506 0.00298 2.09629 + A17 1.93192 -0.00167 -0.00024 -0.00498 -0.00521 1.92671 + A18 1.90390 0.00078 0.00169 0.00082 0.00251 1.90640 + A19 1.89802 0.00195 0.00757 0.00183 0.00941 1.90742 + A20 1.90762 -0.00028 -0.00234 -0.00038 -0.00273 1.90489 + A21 1.90987 0.00003 -0.00274 0.00155 -0.00117 1.90870 + A22 1.91241 -0.00080 -0.00400 0.00121 -0.00280 1.90961 + A23 2.13782 -0.00112 -0.00099 0.00020 -0.00083 2.13699 + A24 2.07019 -0.00266 -0.00808 -0.00217 -0.01023 2.05996 + A25 2.07517 0.00378 0.00908 0.00196 0.01106 2.08623 + A26 2.04916 -0.00240 -0.00342 -0.00114 -0.00448 2.04468 + A27 2.05524 0.00272 0.00686 0.00037 0.00718 2.06242 + A28 2.17713 -0.00028 -0.00276 0.00094 -0.00173 2.17540 + A29 2.03298 0.00144 -0.00160 0.00371 0.00211 2.03509 + A30 2.15057 -0.00229 -0.00254 -0.00150 -0.00405 2.14652 + A31 2.09938 0.00087 0.00420 -0.00232 0.00189 2.10127 + A32 2.05528 0.00133 0.00338 0.00251 0.00616 2.06143 + A33 2.17085 -0.00158 -0.00683 -0.00166 -0.00823 2.16262 + A34 2.05357 0.00026 0.00007 0.00029 0.00063 2.05420 + A35 2.07079 -0.00118 -0.00562 -0.00078 -0.00628 2.06451 + A36 2.08389 0.00162 0.00671 0.00032 0.00730 2.09119 + A37 2.12624 -0.00041 -0.00001 0.00006 0.00033 2.12657 + D1 1.08994 -0.00025 -0.00366 -0.00283 -0.00649 1.08345 + D2 -3.11877 -0.00025 -0.00413 -0.00259 -0.00672 -3.12549 + D3 -1.04614 -0.00016 -0.00383 -0.00232 -0.00615 -1.05229 + D4 3.11112 -0.00001 0.00978 -0.00174 0.00803 3.11914 + D5 -0.02612 -0.00018 0.00834 -0.00547 0.00289 -0.02323 + D6 3.10523 0.00051 0.00651 0.00074 0.00727 3.11250 + D7 0.01123 0.00017 -0.00386 0.00101 -0.00286 0.00837 + D8 -0.04055 0.00066 0.00788 0.00432 0.01220 -0.02835 + D9 -3.13455 0.00032 -0.00248 0.00459 0.00207 -3.13247 + D10 -3.14129 -0.00010 0.00127 0.00159 0.00282 -3.13847 + D11 0.07128 -0.00056 -0.03094 0.00784 -0.02304 0.04824 + D12 0.00491 -0.00027 -0.00025 -0.00236 -0.00261 0.00230 + D13 -3.06570 -0.00074 -0.03246 0.00390 -0.02847 -3.09417 + D14 3.07897 0.00004 0.01318 0.00036 0.01342 3.09239 + D15 0.05452 -0.00072 -0.01187 -0.00405 -0.01594 0.03858 + D16 -0.10822 0.00046 0.02318 0.00020 0.02330 -0.08491 + D17 -3.13267 -0.00030 -0.00187 -0.00421 -0.00606 -3.13872 + D18 -1.33663 0.00055 -0.18807 0.06925 -0.11880 -1.45543 + D19 0.76297 -0.00033 -0.19004 0.06621 -0.12380 0.63917 + D20 2.84791 0.00030 -0.18938 0.06923 -0.12011 2.72780 + D21 1.69014 0.00083 -0.16370 0.07318 -0.09056 1.59958 + D22 -2.49344 -0.00006 -0.16567 0.07014 -0.09556 -2.58900 + D23 -0.40849 0.00058 -0.16500 0.07316 -0.09187 -0.50037 + D24 -0.03170 0.00031 0.00787 0.00175 0.00967 -0.02203 + D25 3.11445 0.00037 0.00525 0.00232 0.00764 3.12208 + D26 -3.05378 -0.00022 -0.01815 -0.00215 -0.02046 -3.07425 + D27 0.09237 -0.00015 -0.02077 -0.00158 -0.02250 0.06987 + D28 -3.08860 -0.00042 -0.01776 -0.00265 -0.02036 -3.10896 + D29 -0.00581 0.00024 0.00032 0.00035 0.00066 -0.00515 + D30 0.04842 -0.00050 -0.01512 -0.00322 -0.01835 0.03007 + D31 3.13122 0.00016 0.00296 -0.00023 0.00266 3.13388 + D32 3.09764 0.00094 0.03680 0.00284 0.03966 3.13730 + D33 -0.01978 -0.00023 0.03373 0.00810 0.04184 0.02206 + D34 0.01936 0.00013 0.01720 -0.00037 0.01682 0.03619 + D35 -3.09805 -0.00104 0.01413 0.00490 0.01901 -3.07905 + D36 0.01854 -0.00016 -0.00394 -0.00000 -0.00393 0.01461 + D37 3.08735 0.00040 0.02910 -0.00640 0.02278 3.11013 + D38 3.09661 0.00049 0.01560 0.00316 0.01873 3.11534 + D39 -0.11777 0.00104 0.04864 -0.00324 0.04544 -0.07233 + D40 3.08884 -0.00002 -0.00138 0.00918 0.00780 3.09664 + D41 0.03922 -0.00020 0.03083 -0.00587 0.02498 0.06420 + D42 -0.07618 0.00106 0.00152 0.00409 0.00559 -0.07058 + D43 -3.12579 0.00088 0.03372 -0.01096 0.02277 -3.10303 + Item Value Threshold Converged? + Maximum Force 0.011812 0.000450 NO + RMS Force 0.002114 0.000300 NO + Maximum Displacement 0.206693 0.001800 NO + RMS Displacement 0.041823 0.001200 NO + Predicted change in Energy=-3.144627D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.184020 -2.386841 -0.837695 + 2 8 0 -2.257452 -0.978161 -0.861298 + 3 6 0 -1.177884 -0.277195 -0.476956 + 4 6 0 -1.322892 1.117771 -0.556366 + 5 7 0 -0.268487 1.919862 -0.145423 + 6 6 0 -0.402914 3.363534 -0.289346 + 7 6 0 0.881752 1.393985 0.276892 + 8 6 0 1.088219 0.029645 0.356603 + 9 6 0 2.383292 -0.422197 0.877010 + 10 7 0 2.572391 -1.765592 0.955409 + 11 8 0 3.266173 0.358459 1.259242 + 12 6 0 0.005160 -0.848890 -0.029827 + 13 1 0 -2.014190 -2.762065 0.184359 + 14 1 0 -3.150616 -2.753101 -1.199306 + 15 1 0 -1.386852 -2.758794 -1.500744 + 16 1 0 -2.235824 1.598907 -0.893299 + 17 1 0 -0.138800 3.673108 -1.311405 + 18 1 0 -1.439801 3.651753 -0.083244 + 19 1 0 0.261997 3.861637 0.424103 + 20 1 0 1.679469 2.075712 0.569144 + 21 1 0 3.471019 -2.102402 1.273379 + 22 1 0 1.903863 -2.448088 0.630608 + 23 1 0 0.112197 -1.932045 -0.017940 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410790 0.000000 + 3 C 2.364963 1.343332 0.000000 + 4 C 3.619805 2.315020 1.404729 0.000000 + 5 N 4.764053 3.587060 2.400829 1.387082 0.000000 + 6 C 6.044819 4.755708 3.727020 2.441539 1.457042 + 7 C 4.993586 4.095993 2.757395 2.372987 1.333396 + 8 C 4.239493 3.700334 2.433967 2.798390 2.380253 + 9 C 5.259313 4.986714 3.812640 4.261674 3.682735 + 10 N 5.120998 5.219948 4.281537 5.076660 4.781735 + 11 O 6.452784 6.065780 4.813323 4.993246 4.111555 + 12 C 2.794718 2.414015 1.387931 2.430786 2.784643 + 13 H 1.101921 2.082040 2.703946 4.009949 5.007662 + 14 H 1.095087 2.015540 3.247086 4.328694 5.590521 + 15 H 1.101572 2.082664 2.692609 3.990451 4.997746 + 16 H 3.986472 2.577357 2.193704 1.085569 2.129025 + 17 H 6.413292 5.130847 4.169041 2.915803 2.109551 + 18 H 6.130879 4.765504 3.957302 2.580422 2.091719 + 19 H 6.827782 5.605669 4.473823 3.316926 2.091952 + 20 H 6.067958 5.183787 3.846422 3.346430 2.080727 + 21 H 6.042930 6.215799 5.292198 6.057976 5.672347 + 22 H 4.344013 4.658649 3.928949 4.953403 4.939667 + 23 H 2.480211 2.690053 2.147914 3.413321 3.872772 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.418701 0.000000 + 8 C 3.708847 1.382175 0.000000 + 9 C 4.843045 2.431724 1.467037 0.000000 + 10 N 6.058860 3.647132 2.405038 1.358902 0.000000 + 11 O 4.989067 2.778991 2.380411 1.238953 2.255048 + 12 C 4.240093 2.427546 1.447125 2.580684 2.898570 + 13 H 6.351658 5.066339 4.177111 5.029174 4.756491 + 14 H 6.766913 5.969712 5.303984 6.353607 6.194415 + 15 H 6.318110 5.054911 4.165466 5.032632 4.763900 + 16 H 2.615001 3.336258 3.882538 5.343696 6.152764 + 17 H 1.100090 2.959496 4.190782 5.284092 6.486020 + 18 H 1.095757 3.258347 4.438921 5.668791 6.820859 + 19 H 1.095090 2.548543 3.920633 4.801692 6.106219 + 20 H 2.594573 1.089273 2.140360 2.613369 3.962591 + 21 H 6.879384 4.463409 3.326235 2.040429 1.010979 + 22 H 6.320006 3.991410 2.622882 2.096378 1.009072 + 23 H 5.327491 3.426605 2.222865 2.870270 2.650975 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.708584 0.000000 + 13 H 6.226980 2.789962 0.000000 + 14 H 7.543304 3.866861 1.790551 0.000000 + 15 H 6.243832 2.783707 1.798093 1.789346 0.000000 + 16 H 6.036896 3.429185 4.497615 4.457629 4.480994 + 17 H 5.402681 4.702302 6.867740 7.097871 6.554606 + 18 H 5.898665 4.727215 6.445044 6.722695 6.565609 + 19 H 4.689860 4.739313 7.007990 7.618145 7.088995 + 20 H 2.437790 3.422773 6.098792 7.055109 6.087627 + 21 H 2.469413 3.909197 5.631043 7.098142 5.632541 + 22 H 3.182417 2.568789 3.955864 5.384177 3.932938 + 23 H 4.101850 1.088496 2.291589 3.565908 2.264811 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.979033 0.000000 + 18 H 2.346064 1.789257 0.000000 + 19 H 3.618647 1.791136 1.788175 0.000000 + 20 H 4.206614 3.065002 3.555188 2.284686 0.000000 + 21 H 7.138785 7.284808 7.685499 6.825603 4.600243 + 22 H 5.986440 6.738912 6.992691 6.523113 4.529779 + 23 H 4.329790 5.757934 5.795841 5.812452 4.343170 + 21 22 23 + 21 H 0.000000 + 22 H 1.728766 0.000000 + 23 H 3.602529 1.974077 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.752829 -2.224783 0.002455 + 2 8 0 2.694983 -0.815432 -0.024255 + 3 6 0 1.487624 -0.226736 -0.008113 + 4 6 0 1.517454 1.177676 -0.008102 + 5 7 0 0.314407 1.867821 -0.027411 + 6 6 0 0.352628 3.322987 0.035843 + 7 6 0 -0.854998 1.227676 -0.001865 + 8 6 0 -0.945022 -0.151401 0.019341 + 9 6 0 -2.290998 -0.734759 0.003928 + 10 7 0 -2.366403 -2.091474 0.019812 + 11 8 0 -3.322283 -0.050220 -0.049590 + 12 6 0 0.283281 -0.916439 0.006732 + 13 1 0 2.268171 -2.662507 -0.885089 + 14 1 0 3.815089 -2.490892 0.000159 + 15 1 0 2.282102 -2.629061 0.912639 + 16 1 0 2.440130 1.749292 -0.027765 + 17 1 0 0.439951 3.659137 1.079670 + 18 1 0 1.216395 3.686332 -0.532111 + 19 1 0 -0.566429 3.728271 -0.400394 + 20 1 0 -1.765708 1.825270 -0.000255 + 21 1 0 -3.282831 -2.517319 0.049759 + 22 1 0 -1.564231 -2.699027 0.094819 + 23 1 0 0.282943 -2.004026 0.051208 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1134428 0.7709765 0.4583148 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.4918198412 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.4710774085 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.4721739975 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22508. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.36D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Lowest energy guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 0.999987 0.000008 -0.001273 0.004933 Ang= 0.58 deg. + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000042 0.000505 -0.000343 Ang= -0.07 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10704963. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 553. + Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 830 230. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 99. + Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 899 241. + Error on total polarization charges = 0.03309 + SCF Done: E(UPBE1PBE) = -570.402742406 A.U. after 14 cycles + NFock= 14 Conv=0.90D-08 -V/T= 2.0104 + = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.69 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7673, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9942 LenP2D= 22508. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000576626 -0.000621063 -0.000048402 + 2 8 -0.002066258 -0.002101266 -0.001476405 + 3 6 0.000292675 0.007867286 -0.000341001 + 4 6 -0.002010450 -0.008486899 -0.000034833 + 5 7 -0.002879657 0.012357044 -0.002232618 + 6 6 0.000845889 -0.004743793 0.000475209 + 7 6 0.009317555 -0.008990749 0.003954015 + 8 6 -0.004344728 0.006002424 -0.000598623 + 9 6 0.002650126 -0.002049426 0.003534235 + 10 7 0.001513566 0.000229671 -0.000461706 + 11 8 -0.000776333 0.000151044 -0.002061424 + 12 6 0.001101277 -0.005482523 -0.001307425 + 13 1 0.000003760 0.000082459 -0.000327042 + 14 1 0.000078129 0.000047020 0.000153205 + 15 1 -0.000141549 0.000094610 0.000075917 + 16 1 0.000477370 0.001012659 0.000346773 + 17 1 -0.000724707 0.000121720 -0.000208021 + 18 1 -0.000190059 0.000432564 0.000328180 + 19 1 -0.000011135 0.000368187 -0.000384147 + 20 1 -0.001523608 0.001491741 -0.000257308 + 21 1 -0.001100359 0.000105582 0.000055146 + 22 1 -0.000045181 0.000464208 -0.000306351 + 23 1 0.000110302 0.001647500 0.001122626 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012357044 RMS 0.003080402 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006880899 RMS 0.001351264 + Search for a local minimum. + Step number 11 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 10 9 11 + DE= -3.77D-04 DEPred=-3.14D-04 R= 1.20D+00 + TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 5.3835D-01 1.9932D+00 + Trust test= 1.20D+00 RLast= 6.64D-01 DXMaxT set to 5.38D-01 + ITU= 1 -1 1 1 1 1 -1 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00021 0.00505 0.01418 0.01738 0.02015 + Eigenvalues --- 0.02117 0.02166 0.02218 0.02282 0.02323 + Eigenvalues --- 0.02414 0.02436 0.02478 0.02628 0.02723 + Eigenvalues --- 0.05238 0.07633 0.07779 0.10088 0.10608 + Eigenvalues --- 0.14997 0.15950 0.15996 0.15999 0.16001 + Eigenvalues --- 0.16005 0.16015 0.16047 0.16202 0.16274 + Eigenvalues --- 0.16719 0.22167 0.23551 0.23575 0.24449 + Eigenvalues --- 0.25003 0.25449 0.25958 0.28451 0.30037 + Eigenvalues --- 0.33806 0.34552 0.34644 0.34760 0.34802 + Eigenvalues --- 0.35083 0.35190 0.35949 0.36119 0.36995 + Eigenvalues --- 0.40486 0.42313 0.42493 0.44256 0.46096 + Eigenvalues --- 0.46365 0.47610 0.48183 0.55376 0.57228 + Eigenvalues --- 0.61478 0.85663 0.99778 + RFO step: Lambda=-5.22116422D-04 EMin= 2.12786519D-04 + Quartic linear search produced a step of 0.42901. + Iteration 1 RMS(Cart)= 0.07152164 RMS(Int)= 0.01211747 + Iteration 2 RMS(Cart)= 0.01569973 RMS(Int)= 0.00035523 + Iteration 3 RMS(Cart)= 0.00038021 RMS(Int)= 0.00009271 + Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009271 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66601 0.00040 -0.00001 -0.00026 -0.00027 2.66573 + R2 2.08233 -0.00032 0.00018 -0.00013 0.00006 2.08239 + R3 2.06941 -0.00014 0.00002 -0.00019 -0.00017 2.06924 + R4 2.08167 -0.00018 0.00006 -0.00005 0.00000 2.08167 + R5 2.53853 0.00392 -0.00193 0.00185 -0.00008 2.53845 + R6 2.65455 -0.00358 0.00313 -0.00378 -0.00065 2.65390 + R7 2.62281 0.00278 -0.00247 0.00049 -0.00196 2.62085 + R8 2.62120 0.00392 -0.00208 0.00343 0.00133 2.62254 + R9 2.05143 -0.00006 -0.00007 -0.00010 -0.00018 2.05125 + R10 2.75341 -0.00380 0.00229 -0.00474 -0.00245 2.75096 + R11 2.51975 0.00688 -0.00447 0.00410 -0.00039 2.51937 + R12 2.07887 0.00006 0.00015 0.00019 0.00033 2.07920 + R13 2.07068 0.00036 0.00094 0.00207 0.00301 2.07369 + R14 2.06942 -0.00010 -0.00117 -0.00111 -0.00228 2.06714 + R15 2.61193 -0.00338 0.00287 -0.00309 -0.00022 2.61171 + R16 2.05843 -0.00025 0.00013 -0.00021 -0.00008 2.05835 + R17 2.77230 0.00259 -0.00384 0.00166 -0.00218 2.77012 + R18 2.73467 0.00214 0.00017 0.00374 0.00394 2.73861 + R19 2.56795 -0.00081 0.00155 0.00069 0.00224 2.57019 + R20 2.34128 -0.00109 0.00136 0.00066 0.00202 2.34331 + R21 1.91047 -0.00099 0.00004 -0.00128 -0.00124 1.90923 + R22 1.90687 -0.00020 -0.00024 -0.00096 -0.00121 1.90566 + R23 2.05696 -0.00162 0.00049 -0.00195 -0.00146 2.05550 + A1 1.94287 0.00004 -0.00052 -0.00051 -0.00103 1.94184 + A2 1.85718 0.00003 0.00008 -0.00004 0.00004 1.85722 + A3 1.94416 -0.00005 -0.00002 -0.00029 -0.00030 1.94386 + A4 1.90543 -0.00005 0.00047 0.00055 0.00102 1.90645 + A5 1.90898 -0.00003 0.00006 -0.00038 -0.00031 1.90867 + A6 1.90399 0.00005 -0.00006 0.00073 0.00067 1.90466 + A7 2.06509 0.00163 -0.00066 -0.00160 -0.00226 2.06283 + A8 2.00320 -0.00019 -0.00034 0.00055 0.00017 2.00337 + A9 2.16790 -0.00001 0.00091 -0.00198 -0.00111 2.16679 + A10 2.11209 0.00020 -0.00056 0.00143 0.00091 2.11300 + A11 2.07034 0.00149 -0.00216 0.00172 -0.00044 2.06990 + A12 2.14658 0.00043 0.00051 0.00432 0.00481 2.15139 + A13 2.06569 -0.00192 0.00152 -0.00595 -0.00444 2.06124 + A14 2.06412 -0.00006 -0.00672 -0.00762 -0.01437 2.04975 + A15 2.11943 -0.00202 0.00282 -0.00257 0.00020 2.11963 + A16 2.09629 0.00209 0.00323 0.01044 0.01362 2.10991 + A17 1.92671 0.00011 -0.00202 -0.00217 -0.00419 1.92252 + A18 1.90640 0.00022 -0.00045 0.00011 -0.00034 1.90607 + A19 1.90742 0.00067 -0.00279 0.00124 -0.00156 1.90587 + A20 1.90489 -0.00043 0.00094 -0.00207 -0.00114 1.90376 + A21 1.90870 -0.00017 0.00197 0.00223 0.00418 1.91289 + A22 1.90961 -0.00041 0.00241 0.00067 0.00308 1.91269 + A23 2.13699 -0.00077 0.00054 0.00011 0.00067 2.13766 + A24 2.05996 -0.00180 0.00290 -0.00675 -0.00386 2.05610 + A25 2.08623 0.00257 -0.00344 0.00663 0.00318 2.08941 + A26 2.04468 -0.00147 0.00116 -0.00309 -0.00198 2.04270 + A27 2.06242 0.00180 -0.00310 0.00169 -0.00137 2.06105 + A28 2.17540 -0.00031 0.00174 0.00172 0.00341 2.17881 + A29 2.03509 0.00037 0.00235 0.00558 0.00792 2.04301 + A30 2.14652 -0.00142 0.00056 -0.00351 -0.00296 2.14356 + A31 2.10127 0.00108 -0.00298 -0.00215 -0.00514 2.09613 + A32 2.06143 0.00058 -0.00041 0.00364 0.00275 2.06419 + A33 2.16262 -0.00072 0.00263 -0.00191 0.00023 2.16285 + A34 2.05420 0.00015 0.00020 0.00071 0.00043 2.05464 + A35 2.06451 -0.00068 0.00237 -0.00211 0.00015 2.06467 + A36 2.09119 0.00102 -0.00291 0.00136 -0.00178 2.08941 + A37 2.12657 -0.00033 0.00015 0.00061 0.00053 2.12710 + D1 1.08345 -0.00014 0.00051 -0.00560 -0.00508 1.07837 + D2 -3.12549 -0.00016 0.00084 -0.00524 -0.00440 -3.12990 + D3 -1.05229 -0.00010 0.00081 -0.00455 -0.00374 -1.05603 + D4 3.11914 0.00001 -0.00537 -0.00038 -0.00574 3.11340 + D5 -0.02323 -0.00004 -0.00628 -0.00617 -0.01246 -0.03569 + D6 3.11250 0.00036 -0.00275 0.00371 0.00095 3.11345 + D7 0.00837 0.00009 0.00225 0.00092 0.00319 0.01156 + D8 -0.02835 0.00041 -0.00187 0.00930 0.00744 -0.02091 + D9 -3.13247 0.00014 0.00312 0.00651 0.00968 -3.12280 + D10 -3.13847 -0.00009 0.00007 0.00197 0.00206 -3.13641 + D11 0.04824 -0.00041 0.01800 0.00567 0.02364 0.07187 + D12 0.00230 -0.00015 -0.00089 -0.00417 -0.00506 -0.00276 + D13 -3.09417 -0.00046 0.01704 -0.00046 0.01652 -3.07766 + D14 3.09239 -0.00023 -0.00613 -0.00457 -0.01060 3.08179 + D15 0.03858 -0.00041 0.00386 -0.00833 -0.00447 0.03411 + D16 -0.08491 0.00007 -0.01090 -0.00169 -0.01252 -0.09743 + D17 -3.13872 -0.00010 -0.00091 -0.00546 -0.00639 3.13807 + D18 -1.45543 0.00065 0.11856 0.12564 0.24419 -1.21125 + D19 0.63917 0.00033 0.11819 0.12182 0.24000 0.87917 + D20 2.72780 0.00037 0.11918 0.12345 0.24261 2.97042 + D21 1.59958 0.00061 0.10870 0.12869 0.23740 1.83699 + D22 -2.58900 0.00029 0.10833 0.12487 0.23322 -2.35579 + D23 -0.50037 0.00032 0.10931 0.12650 0.23583 -0.26454 + D24 -0.02203 0.00013 -0.00295 0.00208 -0.00088 -0.02292 + D25 3.12208 0.00020 -0.00146 0.00395 0.00244 3.12453 + D26 -3.07425 0.00006 0.00758 -0.00084 0.00687 -3.06738 + D27 0.06987 0.00014 0.00907 0.00103 0.01019 0.08006 + D28 -3.10896 -0.00020 0.00727 -0.00566 0.00159 -3.10737 + D29 -0.00515 0.00020 -0.00001 0.00326 0.00326 -0.00189 + D30 0.03007 -0.00029 0.00576 -0.00757 -0.00180 0.02827 + D31 3.13388 0.00012 -0.00153 0.00135 -0.00014 3.13375 + D32 3.13730 0.00058 -0.01615 -0.01663 -0.03279 3.10450 + D33 0.02206 -0.00055 -0.01246 -0.01315 -0.02561 -0.00354 + D34 0.03619 0.00010 -0.00828 -0.02618 -0.03446 0.00173 + D35 -3.07905 -0.00103 -0.00459 -0.02270 -0.02727 -3.10632 + D36 0.01461 -0.00014 0.00186 -0.00209 -0.00024 0.01437 + D37 3.11013 0.00022 -0.01646 -0.00586 -0.02237 3.08776 + D38 3.11534 0.00027 -0.00603 0.00744 0.00143 3.11678 + D39 -0.07233 0.00063 -0.02435 0.00368 -0.02070 -0.09303 + D40 3.09664 -0.00019 0.00459 0.01578 0.02037 3.11702 + D41 0.06420 -0.00032 -0.01707 -0.01120 -0.02829 0.03591 + D42 -0.07058 0.00087 0.00103 0.01237 0.01342 -0.05716 + D43 -3.10303 0.00074 -0.02063 -0.01461 -0.03524 -3.13827 + Item Value Threshold Converged? + Maximum Force 0.006881 0.000450 NO + RMS Force 0.001351 0.000300 NO + Maximum Displacement 0.477973 0.001800 NO + RMS Displacement 0.083875 0.001200 NO + Predicted change in Energy=-4.614016D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.174930 -2.380740 -0.867621 + 2 8 0 -2.254091 -0.972335 -0.874568 + 3 6 0 -1.174456 -0.274130 -0.485568 + 4 6 0 -1.319592 1.121061 -0.553945 + 5 7 0 -0.263672 1.919904 -0.138212 + 6 6 0 -0.411285 3.360055 -0.291057 + 7 6 0 0.885193 1.390499 0.282787 + 8 6 0 1.090005 0.025767 0.357937 + 9 6 0 2.383272 -0.426260 0.879423 + 10 7 0 2.568579 -1.768676 0.995262 + 11 8 0 3.273409 0.357843 1.240668 + 12 6 0 0.004879 -0.849854 -0.037029 + 13 1 0 -1.994656 -2.765788 0.149009 + 14 1 0 -3.142878 -2.746764 -1.225557 + 15 1 0 -1.381173 -2.741571 -1.540834 + 16 1 0 -2.231470 1.609401 -0.882971 + 17 1 0 -0.391732 3.632093 -1.356983 + 18 1 0 -1.370196 3.672621 0.141337 + 19 1 0 0.407823 3.863034 0.231110 + 20 1 0 1.680351 2.072964 0.580093 + 21 1 0 3.461093 -2.101190 1.332316 + 22 1 0 1.885969 -2.457052 0.717560 + 23 1 0 0.115359 -1.931881 -0.049255 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410645 0.000000 + 3 C 2.363201 1.343288 0.000000 + 4 C 3.618371 2.314820 1.404385 0.000000 + 5 N 4.762403 3.587343 2.400827 1.387787 0.000000 + 6 C 6.033208 4.744051 3.718544 2.430479 1.455743 + 7 C 4.990996 4.096041 2.757447 2.373562 1.333192 + 8 C 4.237106 3.701114 2.434999 2.799527 2.380411 + 9 C 5.258267 4.987967 3.813630 4.261449 3.680540 + 10 N 5.132820 5.233409 4.293814 5.086108 4.786651 + 11 O 6.452064 6.066041 4.812773 4.989870 4.105154 + 12 C 2.790173 2.412347 1.386894 2.430212 2.784585 + 13 H 1.101952 2.081224 2.698847 4.007175 5.003450 + 14 H 1.094995 2.015374 3.245949 4.328452 5.590164 + 15 H 1.101574 2.082329 2.691576 3.987188 4.994548 + 16 H 3.990571 2.581848 2.196110 1.085475 2.126807 + 17 H 6.290742 4.990176 4.078063 2.794830 2.105563 + 18 H 6.189408 4.836212 4.001021 2.645078 2.091545 + 19 H 6.845622 5.629307 4.487022 3.334471 2.088794 + 20 H 6.065851 5.183600 3.846350 3.345418 2.078127 + 21 H 6.056619 6.229605 5.303882 6.065957 5.674991 + 22 H 4.359991 4.677536 3.947007 4.969430 4.950862 + 23 H 2.473181 2.686291 2.145258 3.410902 3.871411 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.426789 0.000000 + 8 C 3.713831 1.382059 0.000000 + 9 C 4.849304 2.429162 1.465884 0.000000 + 10 N 6.069439 3.649904 2.410891 1.360088 0.000000 + 11 O 4.993639 2.772633 2.378391 1.240024 2.253684 + 12 C 4.238049 2.428254 1.449210 2.583809 2.912459 + 13 H 6.342451 5.058276 4.165521 5.017286 4.746946 + 14 H 6.754859 5.968031 5.302044 6.352481 6.205597 + 15 H 6.303370 5.053317 4.167759 5.038786 4.793626 + 16 H 2.593882 3.334741 3.883290 5.342826 6.162762 + 17 H 1.100266 3.056816 4.259352 5.401147 6.592784 + 18 H 1.097348 3.211677 4.404435 5.606614 6.771326 + 19 H 1.093885 2.518727 3.899497 4.766629 6.080211 + 20 H 2.605848 1.089232 2.142167 2.613392 3.964785 + 21 H 6.888821 4.464153 3.330979 2.042597 1.010323 + 22 H 6.335094 3.999278 2.631972 2.097052 1.008433 + 23 H 5.323572 3.426530 2.224439 2.876242 2.671318 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.711379 0.000000 + 13 H 6.221037 2.775528 0.000000 + 14 H 7.542519 3.862543 1.791146 0.000000 + 15 H 6.245659 2.785886 1.797920 1.789701 0.000000 + 16 H 6.031578 3.429987 4.501482 4.463653 4.481824 + 17 H 5.558936 4.689075 6.765372 6.948085 6.452626 + 18 H 5.810281 4.730267 6.468626 6.798478 6.631115 + 19 H 4.638660 4.737677 7.051237 7.643218 7.068317 + 20 H 2.432250 3.425042 6.091390 7.053629 6.086954 + 21 H 2.467887 3.922546 5.622020 7.111393 5.666800 + 22 H 3.181550 2.586694 3.934186 5.398975 3.981898 + 23 H 4.108530 1.087721 2.277471 3.558627 2.262745 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.774996 0.000000 + 18 H 2.459243 1.789971 0.000000 + 19 H 3.644984 1.792948 1.790438 0.000000 + 20 H 4.202117 3.236769 3.472354 2.223841 0.000000 + 21 H 7.147115 7.412633 7.622118 6.790220 4.600049 + 22 H 6.004251 6.824172 6.964735 6.508843 4.536763 + 23 H 4.329361 5.738040 5.801176 5.809061 4.345580 + 21 22 23 + 21 H 0.000000 + 22 H 1.727883 0.000000 + 23 H 3.623720 1.999717 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.732424 -2.246379 0.017652 + 2 8 0 2.688406 -0.837092 -0.025854 + 3 6 0 1.485800 -0.238895 -0.007951 + 4 6 0 1.526307 1.164871 -0.017900 + 5 7 0 0.327541 1.863882 -0.035024 + 6 6 0 0.396899 3.316419 0.032174 + 7 6 0 -0.846245 1.232519 -0.003295 + 8 6 0 -0.947234 -0.145623 0.021493 + 9 6 0 -2.297935 -0.715102 0.010696 + 10 7 0 -2.397339 -2.071398 -0.009840 + 11 8 0 -3.321806 -0.016058 -0.015464 + 12 6 0 0.277745 -0.919896 0.009846 + 13 1 0 2.232073 -2.689006 -0.858720 + 14 1 0 3.791761 -2.523304 0.006221 + 15 1 0 2.267799 -2.634351 0.938013 + 16 1 0 2.450311 1.733652 -0.048895 + 17 1 0 0.738942 3.633885 1.028571 + 18 1 0 1.105715 3.679352 -0.722831 + 19 1 0 -0.594889 3.733422 -0.165434 + 20 1 0 -1.750201 1.840211 -0.002726 + 21 1 0 -3.319523 -2.483865 0.004303 + 22 1 0 -1.604506 -2.694188 0.012171 + 23 1 0 0.271734 -2.005487 0.077625 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1151549 0.7696650 0.4581142 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.4525215443 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.4317813679 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.4328778726 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9944 LenP2D= 22508. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.36D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 0.999987 -0.000025 -0.001158 0.004936 Ang= -0.58 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10693632. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 618. + Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 828 207. + Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1109. + Iteration 1 A^-1*A deviation from orthogonality is 7.11D-15 for 1761 828. + Error on total polarization charges = 0.03302 + SCF Done: E(UPBE1PBE) = -570.403179054 A.U. after 16 cycles + NFock= 16 Conv=0.35D-08 -V/T= 2.0104 + = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.69 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7673, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9944 LenP2D= 22508. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000674766 -0.000632177 0.000054655 + 2 8 -0.001970668 -0.002192650 -0.001911870 + 3 6 -0.000888162 0.008064786 0.000473075 + 4 6 -0.001275762 -0.007673687 0.000797116 + 5 7 -0.002938679 0.010923033 -0.004347913 + 6 6 0.000504841 -0.004925263 0.001404879 + 7 6 0.008661282 -0.007056969 0.003856345 + 8 6 -0.005522537 0.004132841 -0.001407165 + 9 6 0.004576090 -0.002052456 0.005935718 + 10 7 -0.000033216 0.001624286 -0.001543915 + 11 8 -0.001289331 -0.000278810 -0.002699533 + 12 6 0.003192790 -0.004256488 -0.001289431 + 13 1 -0.000146260 -0.000044599 -0.000381600 + 14 1 0.000061880 -0.000034508 0.000140188 + 15 1 -0.000175508 0.000048578 0.000046600 + 16 1 0.000205421 0.000656731 0.000045185 + 17 1 -0.000408092 -0.000064847 0.000260917 + 18 1 -0.000108186 0.000810502 0.000014068 + 19 1 0.000056747 0.000690861 -0.000149052 + 20 1 -0.001136572 0.001013845 -0.000402741 + 21 1 -0.000593942 0.000214281 0.000105457 + 22 1 -0.000395963 0.000054268 -0.000556368 + 23 1 0.000298593 0.000978440 0.001555384 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010923033 RMS 0.002988740 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.006402288 RMS 0.001360136 + Search for a local minimum. + Step number 12 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 10 11 12 + DE= -4.37D-04 DEPred=-4.61D-04 R= 9.46D-01 + TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 9.0540D-01 1.7803D+00 + Trust test= 9.46D-01 RLast= 5.93D-01 DXMaxT set to 9.05D-01 + ITU= 1 1 -1 1 1 1 1 -1 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00100 0.00535 0.00957 0.01431 0.01837 + Eigenvalues --- 0.02094 0.02122 0.02240 0.02282 0.02319 + Eigenvalues --- 0.02398 0.02415 0.02444 0.02641 0.02727 + Eigenvalues --- 0.05537 0.07601 0.07796 0.10082 0.10592 + Eigenvalues --- 0.10878 0.15065 0.15989 0.15996 0.16004 + Eigenvalues --- 0.16006 0.16027 0.16068 0.16136 0.16281 + Eigenvalues --- 0.16597 0.20327 0.22372 0.23562 0.24716 + Eigenvalues --- 0.24882 0.25022 0.25749 0.28506 0.28978 + Eigenvalues --- 0.32888 0.34544 0.34568 0.34792 0.34837 + Eigenvalues --- 0.35084 0.35193 0.35930 0.36114 0.36895 + Eigenvalues --- 0.37869 0.41307 0.42399 0.44258 0.44312 + Eigenvalues --- 0.46168 0.46365 0.47909 0.54308 0.55404 + Eigenvalues --- 0.58776 0.67111 0.98629 + RFO step: Lambda=-2.10067919D-03 EMin= 9.99370801D-04 + Quartic linear search produced a step of 0.27548. + Iteration 1 RMS(Cart)= 0.04270100 RMS(Int)= 0.00126609 + Iteration 2 RMS(Cart)= 0.00192175 RMS(Int)= 0.00039806 + Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00039805 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039805 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66573 0.00064 -0.00008 0.00013 0.00006 2.66579 + R2 2.08239 -0.00035 0.00002 -0.00175 -0.00174 2.08065 + R3 2.06924 -0.00009 -0.00005 -0.00093 -0.00098 2.06826 + R4 2.08167 -0.00016 0.00000 -0.00055 -0.00055 2.08113 + R5 2.53845 0.00440 -0.00002 0.01832 0.01829 2.55674 + R6 2.65390 -0.00331 -0.00018 -0.03474 -0.03511 2.61879 + R7 2.62085 0.00364 -0.00054 0.01866 0.01809 2.63894 + R8 2.62254 0.00354 0.00037 0.02852 0.02872 2.65126 + R9 2.05125 0.00011 -0.00005 0.00006 0.00001 2.05126 + R10 2.75096 -0.00362 -0.00068 -0.03204 -0.03271 2.71824 + R11 2.51937 0.00640 -0.00011 0.04500 0.04493 2.56430 + R12 2.07920 -0.00027 0.00009 -0.00181 -0.00172 2.07748 + R13 2.07369 0.00034 0.00083 0.00457 0.00540 2.07909 + R14 2.06714 0.00028 -0.00063 0.00305 0.00243 2.06957 + R15 2.61171 -0.00283 -0.00006 -0.03192 -0.03178 2.57993 + R16 2.05835 -0.00031 -0.00002 -0.00125 -0.00127 2.05708 + R17 2.77012 0.00258 -0.00060 0.03113 0.03053 2.80065 + R18 2.73861 0.00060 0.00109 0.01606 0.01732 2.75593 + R19 2.57019 -0.00220 0.00062 -0.00586 -0.00524 2.56496 + R20 2.34331 -0.00188 0.00056 -0.00532 -0.00476 2.33854 + R21 1.90923 -0.00056 -0.00034 -0.00586 -0.00620 1.90304 + R22 1.90566 0.00037 -0.00033 -0.00354 -0.00387 1.90179 + R23 2.05550 -0.00096 -0.00040 -0.01083 -0.01123 2.04426 + A1 1.94184 0.00026 -0.00028 -0.00011 -0.00039 1.94145 + A2 1.85722 0.00004 0.00001 -0.00112 -0.00111 1.85611 + A3 1.94386 -0.00002 -0.00008 -0.00105 -0.00113 1.94273 + A4 1.90645 -0.00021 0.00028 0.00033 0.00061 1.90706 + A5 1.90867 -0.00003 -0.00009 -0.00111 -0.00120 1.90747 + A6 1.90466 -0.00004 0.00019 0.00318 0.00336 1.90803 + A7 2.06283 0.00258 -0.00062 0.00084 0.00022 2.06305 + A8 2.00337 -0.00031 0.00005 0.00388 0.00391 2.00728 + A9 2.16679 0.00049 -0.00031 -0.01193 -0.01225 2.15454 + A10 2.11300 -0.00018 0.00025 0.00797 0.00816 2.12116 + A11 2.06990 0.00156 -0.00012 0.02141 0.02089 2.09078 + A12 2.15139 -0.00010 0.00133 0.01368 0.01488 2.16627 + A13 2.06124 -0.00146 -0.00122 -0.03376 -0.03511 2.02614 + A14 2.04975 0.00079 -0.00396 0.00939 0.00459 2.05434 + A15 2.11963 -0.00187 0.00006 -0.02849 -0.02922 2.09041 + A16 2.10991 0.00112 0.00375 0.02539 0.02834 2.13825 + A17 1.92252 -0.00032 -0.00115 -0.01026 -0.01139 1.91113 + A18 1.90607 0.00094 -0.00009 0.01287 0.01267 1.91873 + A19 1.90587 0.00086 -0.00043 0.02295 0.02242 1.92829 + A20 1.90376 -0.00054 -0.00031 -0.01414 -0.01444 1.88932 + A21 1.91289 -0.00028 0.00115 -0.00232 -0.00114 1.91175 + A22 1.91269 -0.00066 0.00085 -0.00915 -0.00853 1.90416 + A23 2.13766 -0.00102 0.00018 -0.00273 -0.00214 2.13553 + A24 2.05610 -0.00109 -0.00106 -0.04498 -0.04625 2.00984 + A25 2.08941 0.00211 0.00088 0.04773 0.04840 2.13781 + A26 2.04270 -0.00100 -0.00055 -0.02121 -0.02299 2.01971 + A27 2.06105 0.00216 -0.00038 0.02653 0.02571 2.08676 + A28 2.17881 -0.00114 0.00094 -0.00263 -0.00293 2.17588 + A29 2.04301 -0.00183 0.00218 0.01144 0.01356 2.05657 + A30 2.14356 -0.00050 -0.00082 -0.01794 -0.01882 2.12474 + A31 2.09613 0.00237 -0.00142 0.00716 0.00568 2.10180 + A32 2.06419 0.00024 0.00076 0.02312 0.02370 2.08788 + A33 2.16285 -0.00054 0.00006 -0.02639 -0.02650 2.13635 + A34 2.05464 0.00030 0.00012 0.00388 0.00382 2.05845 + A35 2.06467 -0.00065 0.00004 -0.02315 -0.02334 2.04133 + A36 2.08941 0.00128 -0.00049 0.02536 0.02415 2.11356 + A37 2.12710 -0.00060 0.00015 0.00175 0.00117 2.12828 + D1 1.07837 0.00001 -0.00140 -0.02487 -0.02627 1.05210 + D2 -3.12990 -0.00008 -0.00121 -0.02521 -0.02642 3.12687 + D3 -1.05603 -0.00012 -0.00103 -0.02263 -0.02366 -1.07968 + D4 3.11340 -0.00002 -0.00158 0.01629 0.01460 3.12800 + D5 -0.03569 0.00018 -0.00343 0.00372 0.00040 -0.03528 + D6 3.11345 0.00049 0.00026 0.03951 0.03996 -3.12978 + D7 0.01156 0.00021 0.00088 -0.00005 0.00030 0.01186 + D8 -0.02091 0.00029 0.00205 0.05175 0.05395 0.03305 + D9 -3.12280 0.00001 0.00267 0.01218 0.01430 -3.10850 + D10 -3.13641 -0.00024 0.00057 -0.00181 -0.00114 -3.13755 + D11 0.07187 -0.00070 0.00651 -0.06789 -0.06170 0.01018 + D12 -0.00276 -0.00002 -0.00139 -0.01516 -0.01626 -0.01902 + D13 -3.07766 -0.00048 0.00455 -0.08124 -0.07682 3.12871 + D14 3.08179 0.00011 -0.00292 0.01751 0.01370 3.09550 + D15 0.03411 -0.00037 -0.00123 -0.05971 -0.06041 -0.02630 + D16 -0.09743 0.00040 -0.00345 0.05602 0.05129 -0.04614 + D17 3.13807 -0.00008 -0.00176 -0.02119 -0.02282 3.11525 + D18 -1.21125 0.00014 0.06727 -0.02317 0.04352 -1.16772 + D19 0.87917 -0.00014 0.06612 -0.03880 0.02665 0.90581 + D20 2.97042 0.00013 0.06683 -0.02841 0.03796 3.00838 + D21 1.83699 0.00045 0.06540 0.05054 0.11650 1.95349 + D22 -2.35579 0.00017 0.06425 0.03490 0.09963 -2.25616 + D23 -0.26454 0.00044 0.06497 0.04530 0.11094 -0.15360 + D24 -0.02292 0.00017 -0.00024 0.02995 0.02900 0.00608 + D25 3.12453 0.00019 0.00067 0.02521 0.02541 -3.13325 + D26 -3.06738 -0.00030 0.00189 -0.04892 -0.04734 -3.11473 + D27 0.08006 -0.00028 0.00281 -0.05366 -0.05093 0.02913 + D28 -3.10737 -0.00021 0.00044 -0.06875 -0.06851 3.10730 + D29 -0.00189 0.00016 0.00090 0.00881 0.00952 0.00764 + D30 0.02827 -0.00024 -0.00050 -0.06422 -0.06499 -0.03672 + D31 3.13375 0.00013 -0.00004 0.01333 0.01305 -3.13639 + D32 3.10450 0.00106 -0.00903 0.09226 0.08250 -3.09618 + D33 -0.00354 -0.00067 -0.00705 0.06979 0.06216 0.05862 + D34 0.00173 0.00059 -0.00949 0.00827 -0.00065 0.00107 + D35 -3.10632 -0.00114 -0.00751 -0.01421 -0.02099 -3.12731 + D36 0.01437 -0.00019 -0.00007 -0.01536 -0.01568 -0.00130 + D37 3.08776 0.00035 -0.00616 0.05314 0.04634 3.13410 + D38 3.11678 0.00022 0.00039 0.06846 0.06944 -3.09697 + D39 -0.09303 0.00077 -0.00570 0.13696 0.13146 0.03843 + D40 3.11702 -0.00055 0.00561 0.04251 0.04805 -3.11812 + D41 0.03591 -0.00053 -0.00779 0.03010 0.02222 0.05813 + D42 -0.05716 0.00107 0.00370 0.06383 0.06761 0.01044 + D43 -3.13827 0.00109 -0.00971 0.05141 0.04178 -3.09649 + Item Value Threshold Converged? + Maximum Force 0.006402 0.000450 NO + RMS Force 0.001360 0.000300 NO + Maximum Displacement 0.196961 0.001800 NO + RMS Displacement 0.042631 0.001200 NO + Predicted change in Energy=-1.206909D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.190393 -2.376730 -0.887643 + 2 8 0 -2.258563 -0.967859 -0.908620 + 3 6 0 -1.177821 -0.269104 -0.491177 + 4 6 0 -1.310530 1.108841 -0.555330 + 5 7 0 -0.244543 1.930980 -0.160204 + 6 6 0 -0.409448 3.353099 -0.299739 + 7 6 0 0.898591 1.372066 0.311195 + 8 6 0 1.062975 0.020624 0.413506 + 9 6 0 2.386341 -0.430986 0.904622 + 10 7 0 2.615152 -1.767194 0.971715 + 11 8 0 3.258247 0.372668 1.258648 + 12 6 0 -0.015046 -0.868897 -0.002999 + 13 1 0 -2.016192 -2.752447 0.132536 + 14 1 0 -3.160098 -2.737412 -1.244652 + 15 1 0 -1.395706 -2.748919 -1.553056 + 16 1 0 -2.204915 1.619023 -0.898931 + 17 1 0 -0.463835 3.613303 -1.366473 + 18 1 0 -1.346795 3.670973 0.180669 + 19 1 0 0.428871 3.883464 0.164298 + 20 1 0 1.673009 2.079044 0.603464 + 21 1 0 3.497630 -2.104253 1.320655 + 22 1 0 1.942420 -2.446047 0.656443 + 23 1 0 0.076449 -1.945238 0.054973 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410676 0.000000 + 3 C 2.371619 1.352967 0.000000 + 4 C 3.610235 2.310035 1.385806 0.000000 + 5 N 4.782454 3.608278 2.412658 1.402985 0.000000 + 6 C 6.028959 4.739266 3.707749 2.431866 1.438432 + 7 C 5.003249 4.114707 2.765633 2.387545 1.356967 + 8 C 4.245550 3.709141 2.433836 2.785029 2.384997 + 9 C 5.286268 5.015098 3.831150 4.262556 3.692464 + 10 N 5.188642 5.284665 4.332548 5.100434 4.809947 + 11 O 6.469423 6.076945 4.811700 4.970533 4.087912 + 12 C 2.790750 2.421427 1.396465 2.427921 2.813663 + 13 H 1.101033 2.080265 2.694230 3.985055 5.015867 + 14 H 1.094475 2.014200 3.254181 4.323162 5.609846 + 15 H 1.101284 2.081345 2.706390 3.985602 5.016639 + 16 H 3.995796 2.587456 2.187740 1.085482 2.118039 + 17 H 6.252262 4.941429 4.043390 2.765353 2.081678 + 18 H 6.199005 4.851457 4.000517 2.665996 2.087757 + 19 H 6.867107 5.648786 4.500547 3.352897 2.090689 + 20 H 6.083025 5.198776 3.852177 3.344489 2.069328 + 21 H 6.107735 6.276528 5.339508 6.079613 5.699115 + 22 H 4.412386 4.720458 3.973918 4.968633 4.960655 + 23 H 2.492645 2.708516 2.163539 3.409337 3.895434 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.451265 0.000000 + 8 C 3.712430 1.365241 0.000000 + 9 C 4.856565 2.411752 1.482041 0.000000 + 10 N 6.081299 3.638381 2.432518 1.357316 0.000000 + 11 O 4.976297 2.732113 2.378533 1.237503 2.252756 + 12 C 4.250749 2.440362 1.458374 2.604266 2.945326 + 13 H 6.328205 5.053660 4.153328 5.036625 4.808772 + 14 H 6.749316 5.981758 5.309482 6.379810 6.261559 + 15 H 6.306991 5.071661 4.193190 5.071181 4.839962 + 16 H 2.567051 3.340231 3.867360 5.341814 6.180520 + 17 H 1.099357 3.113506 4.290317 5.444047 6.625483 + 18 H 1.100207 3.216173 4.380211 5.593432 6.774691 + 19 H 1.095169 2.559167 3.922464 4.795232 6.112420 + 20 H 2.603002 1.088560 2.155300 2.626744 3.977032 + 21 H 6.904609 4.456321 3.356422 2.051309 1.007043 + 22 H 6.330535 3.973256 2.630002 2.078252 1.006383 + 23 H 5.332382 3.427254 2.228541 2.889717 2.705019 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.721248 0.000000 + 13 H 6.233312 2.751493 0.000000 + 14 H 7.558721 3.863211 1.790362 0.000000 + 15 H 6.269710 2.800603 1.796172 1.791180 0.000000 + 16 H 6.004556 3.433361 4.495474 4.473302 4.490169 + 17 H 5.589891 4.706442 6.721578 6.900454 6.432812 + 18 H 5.766045 4.734735 6.458385 6.810801 6.650054 + 19 H 4.639899 4.775981 7.072104 7.661713 7.089915 + 20 H 2.419497 3.450751 6.097153 7.069137 6.113658 + 21 H 2.489233 3.951842 5.677500 7.162893 5.711264 + 22 H 3.168471 2.598834 4.004868 5.452958 4.014561 + 23 H 4.116475 1.081777 2.244270 3.576563 2.323553 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.688328 0.000000 + 18 H 2.472328 1.782300 0.000000 + 19 H 3.632489 1.792532 1.788409 0.000000 + 20 H 4.184149 3.286443 3.439798 2.235325 0.000000 + 21 H 7.162985 7.456830 7.623729 6.826946 4.619911 + 22 H 6.012019 6.826272 6.961554 6.526542 4.533414 + 23 H 4.338031 5.762794 5.795106 5.840370 4.364022 + 21 22 23 + 21 H 0.000000 + 22 H 1.725305 0.000000 + 23 H 3.651262 2.023469 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.757082 -2.236780 0.017446 + 2 8 0 2.706416 -0.827237 -0.007629 + 3 6 0 1.491920 -0.230988 -0.009763 + 4 6 0 1.519491 1.154520 -0.017885 + 5 7 0 0.316157 1.875785 -0.006381 + 6 6 0 0.397211 3.311075 0.043219 + 7 6 0 -0.867360 1.212082 -0.018345 + 8 6 0 -0.940480 -0.151105 -0.034488 + 9 6 0 -2.307579 -0.722341 -0.000256 + 10 7 0 -2.428947 -2.073628 0.039760 + 11 8 0 -3.314366 -0.003071 -0.021364 + 12 6 0 0.287607 -0.937637 -0.029573 + 13 1 0 2.256651 -2.669569 -0.862632 + 14 1 0 3.817446 -2.507287 -0.000669 + 15 1 0 2.294342 -2.637671 0.932861 + 16 1 0 2.430005 1.745287 -0.033003 + 17 1 0 0.813429 3.621857 1.012117 + 18 1 0 1.064270 3.676818 -0.751587 + 19 1 0 -0.594891 3.755729 -0.088740 + 20 1 0 -1.752920 1.845124 -0.016370 + 21 1 0 -3.345295 -2.491277 0.043138 + 22 1 0 -1.631748 -2.685275 0.096049 + 23 1 0 0.274494 -2.019321 -0.035000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1171847 0.7627921 0.4560255 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.2601635422 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.2394617522 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.2405970773 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9940 LenP2D= 22489. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.44D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000133 -0.000301 -0.000577 Ang= -0.08 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7673 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10704963. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 577. + Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 835 86. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 599. + Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1763 834. + Error on total polarization charges = 0.03306 + SCF Done: E(UPBE1PBE) = -570.402736007 A.U. after 18 cycles + NFock= 18 Conv=0.72D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7674 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.71 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7674, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9940 LenP2D= 22489. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000100977 0.000698907 0.000456370 + 2 8 0.001853547 0.001578339 0.000252179 + 3 6 -0.002047077 -0.009311320 0.001907458 + 4 6 0.004876183 0.013246448 0.000005818 + 5 7 0.001517219 -0.016591932 0.004560379 + 6 6 -0.001096494 0.002916596 -0.000763393 + 7 6 -0.011141454 0.016815353 -0.004407954 + 8 6 0.001232226 -0.014108860 -0.002386334 + 9 6 0.003892280 0.001176665 0.004309354 + 10 7 -0.007252179 0.004582273 -0.002764111 + 11 8 -0.000667251 -0.001137347 -0.000390662 + 12 6 0.005467853 0.009852933 0.000666076 + 13 1 -0.000435352 -0.000567805 0.000084304 + 14 1 -0.000140509 -0.000334360 -0.000133362 + 15 1 -0.000004210 -0.000180787 -0.000142418 + 16 1 -0.001221589 -0.001671267 -0.001037522 + 17 1 0.000118114 0.001934628 -0.000634739 + 18 1 0.000749495 0.000004855 0.000232535 + 19 1 0.000278277 -0.001072400 -0.000355589 + 20 1 0.002103931 -0.002717795 0.000319091 + 21 1 0.002681885 0.000362889 0.000393240 + 22 1 -0.001205503 -0.002619614 -0.000228146 + 23 1 0.000339630 -0.002856400 0.000057427 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016815353 RMS 0.004717601 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.008250493 RMS 0.002242635 + Search for a local minimum. + Step number 13 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- RFO/linear search + Update second derivatives using D2CorX and points 10 11 13 12 + DE= 4.43D-04 DEPred=-1.21D-03 R=-3.67D-01 + Trust test=-3.67D-01 RLast= 3.82D-01 DXMaxT set to 4.53D-01 + ITU= -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00099 0.00539 0.01416 0.01622 0.01876 + Eigenvalues --- 0.02062 0.02125 0.02240 0.02286 0.02310 + Eigenvalues --- 0.02404 0.02409 0.02439 0.02617 0.02728 + Eigenvalues --- 0.05484 0.07593 0.07762 0.10114 0.10613 + Eigenvalues --- 0.14551 0.15077 0.15988 0.16000 0.16004 + Eigenvalues --- 0.16007 0.16030 0.16078 0.16174 0.16288 + Eigenvalues --- 0.16842 0.21052 0.22644 0.23578 0.24863 + Eigenvalues --- 0.25016 0.25054 0.25991 0.28766 0.29522 + Eigenvalues --- 0.34492 0.34551 0.34749 0.34818 0.35081 + Eigenvalues --- 0.35117 0.35531 0.35998 0.36221 0.36983 + Eigenvalues --- 0.38152 0.42128 0.42492 0.44233 0.44677 + Eigenvalues --- 0.46288 0.46701 0.48641 0.54347 0.55425 + Eigenvalues --- 0.59001 0.66653 0.98560 + RFO step: Lambda=-3.28338447D-04 EMin= 9.94732872D-04 + Quartic linear search produced a step of -0.58742. + Iteration 1 RMS(Cart)= 0.03237635 RMS(Int)= 0.00098253 + Iteration 2 RMS(Cart)= 0.00113693 RMS(Int)= 0.00012914 + Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00012914 + Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012914 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66579 0.00038 -0.00003 0.00104 0.00100 2.66679 + R2 2.08065 0.00021 0.00102 -0.00036 0.00066 2.08131 + R3 2.06826 0.00028 0.00058 -0.00003 0.00055 2.06881 + R4 2.08113 0.00014 0.00032 -0.00019 0.00013 2.08125 + R5 2.55674 -0.00188 -0.01075 0.00019 -0.01056 2.54618 + R6 2.61879 0.00592 0.02062 0.00016 0.02084 2.63963 + R7 2.63894 -0.00102 -0.01062 0.00317 -0.00744 2.63150 + R8 2.65126 -0.00598 -0.01687 -0.00078 -0.01761 2.63364 + R9 2.05126 0.00055 -0.00001 0.00067 0.00066 2.05192 + R10 2.71824 0.00388 0.01922 -0.00164 0.01757 2.73581 + R11 2.56430 -0.00825 -0.02639 0.00214 -0.02427 2.54003 + R12 2.07748 0.00107 0.00101 0.00027 0.00127 2.07876 + R13 2.07909 -0.00053 -0.00317 0.00140 -0.00177 2.07732 + R14 2.06957 -0.00046 -0.00143 -0.00057 -0.00200 2.06757 + R15 2.57993 0.00743 0.01867 0.00171 0.02033 2.60026 + R16 2.05708 -0.00018 0.00075 -0.00059 0.00016 2.05724 + R17 2.80065 -0.00256 -0.01793 0.00371 -0.01422 2.78643 + R18 2.75593 -0.00744 -0.01017 -0.00414 -0.01435 2.74158 + R19 2.56496 -0.00341 0.00308 -0.00330 -0.00022 2.56474 + R20 2.33854 -0.00132 0.00280 -0.00183 0.00096 2.33951 + R21 1.90304 0.00237 0.00364 0.00076 0.00440 1.90744 + R22 1.90179 0.00264 0.00228 0.00118 0.00346 1.90525 + R23 2.04426 0.00287 0.00660 0.00138 0.00798 2.05224 + A1 1.94145 0.00076 0.00023 0.00109 0.00132 1.94277 + A2 1.85611 0.00010 0.00065 -0.00034 0.00031 1.85642 + A3 1.94273 0.00009 0.00066 -0.00035 0.00031 1.94303 + A4 1.90706 -0.00055 -0.00036 -0.00076 -0.00112 1.90594 + A5 1.90747 -0.00008 0.00070 0.00057 0.00127 1.90874 + A6 1.90803 -0.00034 -0.00198 -0.00027 -0.00224 1.90578 + A7 2.06305 0.00143 -0.00013 0.00270 0.00257 2.06562 + A8 2.00728 -0.00033 -0.00229 0.00090 -0.00141 2.00586 + A9 2.15454 0.00172 0.00719 0.00139 0.00857 2.16311 + A10 2.12116 -0.00139 -0.00479 -0.00217 -0.00697 2.11419 + A11 2.09078 -0.00154 -0.01227 0.00200 -0.01017 2.08061 + A12 2.16627 -0.00147 -0.00874 -0.00341 -0.01210 2.15417 + A13 2.02614 0.00301 0.02062 0.00141 0.02210 2.04823 + A14 2.05434 0.00048 -0.00270 -0.00223 -0.00459 2.04975 + A15 2.09041 0.00305 0.01716 -0.00003 0.01742 2.10783 + A16 2.13825 -0.00354 -0.01665 0.00243 -0.01392 2.12434 + A17 1.91113 0.00291 0.00669 0.00029 0.00697 1.91809 + A18 1.91873 0.00010 -0.00744 0.00518 -0.00223 1.91651 + A19 1.92829 -0.00214 -0.01317 -0.00176 -0.01489 1.91340 + A20 1.88932 -0.00053 0.00848 -0.00184 0.00661 1.89593 + A21 1.91175 -0.00068 0.00067 -0.00154 -0.00088 1.91087 + A22 1.90416 0.00036 0.00501 -0.00035 0.00475 1.90891 + A23 2.13553 -0.00038 0.00126 -0.00279 -0.00165 2.13387 + A24 2.00984 0.00368 0.02717 0.00264 0.02988 2.03972 + A25 2.13781 -0.00331 -0.02843 0.00014 -0.02823 2.10959 + A26 2.01971 0.00389 0.01350 0.00107 0.01489 2.03460 + A27 2.08676 -0.00122 -0.01510 0.00286 -0.01216 2.07460 + A28 2.17588 -0.00264 0.00172 -0.00393 -0.00190 2.17398 + A29 2.05657 -0.00724 -0.00796 -0.00859 -0.01653 2.04004 + A30 2.12474 0.00405 0.01106 0.00253 0.01362 2.13836 + A31 2.10180 0.00319 -0.00333 0.00629 0.00298 2.10478 + A32 2.08788 -0.00226 -0.01392 -0.00097 -0.01484 2.07304 + A33 2.13635 0.00220 0.01557 0.00035 0.01597 2.15232 + A34 2.05845 0.00006 -0.00224 0.00119 -0.00100 2.05745 + A35 2.04133 0.00149 0.01371 0.00010 0.01393 2.05525 + A36 2.11356 -0.00069 -0.01419 0.00220 -0.01176 2.10181 + A37 2.12828 -0.00080 -0.00069 -0.00226 -0.00271 2.12557 + D1 1.05210 0.00050 0.01543 0.00154 0.01697 1.06907 + D2 3.12687 0.00031 0.01552 0.00101 0.01653 -3.13978 + D3 -1.07968 0.00001 0.01390 0.00029 0.01418 -1.06550 + D4 3.12800 0.00024 -0.00858 -0.00019 -0.00876 3.11924 + D5 -0.03528 0.00068 -0.00024 0.00585 0.00561 -0.02968 + D6 -3.12978 -0.00026 -0.02347 0.00599 -0.01752 3.13588 + D7 0.01186 -0.00005 -0.00018 0.00307 0.00303 0.01489 + D8 0.03305 -0.00073 -0.03169 0.00003 -0.03166 0.00138 + D9 -3.10850 -0.00052 -0.00840 -0.00289 -0.01111 -3.11961 + D10 -3.13755 0.00001 0.00067 -0.00213 -0.00152 -3.13907 + D11 0.01018 -0.00029 0.03624 -0.00869 0.02769 0.03787 + D12 -0.01902 0.00049 0.00955 0.00433 0.01379 -0.00523 + D13 3.12871 0.00019 0.04512 -0.00222 0.04300 -3.11148 + D14 3.09550 0.00023 -0.00805 0.00523 -0.00247 3.09303 + D15 -0.02630 0.00054 0.03549 -0.00436 0.03097 0.00467 + D16 -0.04614 0.00004 -0.03013 0.00793 -0.02178 -0.06792 + D17 3.11525 0.00035 0.01341 -0.00166 0.01166 3.12691 + D18 -1.16772 -0.00016 -0.02557 0.10931 0.08392 -1.08380 + D19 0.90581 0.00103 -0.01565 0.11037 0.09494 1.00076 + D20 3.00838 0.00017 -0.02230 0.11215 0.08999 3.09837 + D21 1.95349 -0.00040 -0.06844 0.11915 0.05053 2.00402 + D22 -2.25616 0.00079 -0.05852 0.12021 0.06155 -2.19461 + D23 -0.15360 -0.00007 -0.06517 0.12199 0.05660 -0.09700 + D24 0.00608 -0.00017 -0.01703 0.00403 -0.01277 -0.00669 + D25 -3.13325 -0.00027 -0.01493 0.00267 -0.01211 3.13782 + D26 -3.11473 0.00011 0.02781 -0.00598 0.02199 -3.09274 + D27 0.02913 0.00001 0.02992 -0.00734 0.02264 0.05178 + D28 3.10730 0.00050 0.04025 0.00025 0.04066 -3.13522 + D29 0.00764 0.00000 -0.00559 0.00050 -0.00505 0.00259 + D30 -0.03672 0.00061 0.03817 0.00171 0.04005 0.00333 + D31 -3.13639 0.00011 -0.00767 0.00197 -0.00566 3.14114 + D32 -3.09618 -0.00001 -0.04846 0.03263 -0.01558 -3.11176 + D33 0.05862 -0.00052 -0.03652 0.01232 -0.02405 0.03457 + D34 0.00107 0.00057 0.00038 0.03255 0.03279 0.03386 + D35 -3.12731 0.00006 0.01233 0.01224 0.02431 -3.10300 + D36 -0.00130 -0.00010 0.00921 -0.00461 0.00465 0.00334 + D37 3.13410 0.00020 -0.02722 0.00201 -0.02502 3.10908 + D38 -3.09697 -0.00082 -0.04079 -0.00448 -0.04539 3.14082 + D39 0.03843 -0.00051 -0.07722 0.00214 -0.07505 -0.03662 + D40 -3.11812 -0.00079 -0.02823 -0.00106 -0.02922 3.13584 + D41 0.05813 -0.00053 -0.01305 -0.02081 -0.03380 0.02433 + D42 0.01044 -0.00028 -0.03971 0.01894 -0.02083 -0.01039 + D43 -3.09649 -0.00002 -0.02454 -0.00081 -0.02541 -3.12190 + Item Value Threshold Converged? + Maximum Force 0.008250 0.000450 NO + RMS Force 0.002243 0.000300 NO + Maximum Displacement 0.139208 0.001800 NO + RMS Displacement 0.032300 0.001200 NO + Predicted change in Energy=-6.194301D-04 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.177201 -2.381306 -0.881368 + 2 8 0 -2.248376 -0.971986 -0.897293 + 3 6 0 -1.172038 -0.272313 -0.488161 + 4 6 0 -1.310250 1.115825 -0.559642 + 5 7 0 -0.252577 1.926528 -0.151732 + 6 6 0 -0.413341 3.357674 -0.299712 + 7 6 0 0.892235 1.387163 0.301219 + 8 6 0 1.077325 0.026771 0.393088 + 9 6 0 2.379262 -0.428052 0.914900 + 10 7 0 2.582057 -1.768685 0.974671 + 11 8 0 3.257472 0.359448 1.290756 + 12 6 0 0.000919 -0.855715 -0.015981 + 13 1 0 -2.011618 -2.762257 0.138684 + 14 1 0 -3.143035 -2.743102 -1.248490 + 15 1 0 -1.377391 -2.749488 -1.542972 + 16 1 0 -2.214211 1.610026 -0.902643 + 17 1 0 -0.537501 3.612572 -1.362576 + 18 1 0 -1.306376 3.690804 0.247925 + 19 1 0 0.468133 3.869606 0.097797 + 20 1 0 1.677877 2.079190 0.599560 + 21 1 0 3.465382 -2.111461 1.322633 + 22 1 0 1.902551 -2.445950 0.664706 + 23 1 0 0.106501 -1.936291 0.008533 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.411206 0.000000 + 3 C 2.369138 1.347380 0.000000 + 4 C 3.617325 2.313665 1.396832 0.000000 + 5 N 4.774304 3.597284 2.406968 1.393665 0.000000 + 6 C 6.032033 4.740297 3.713212 2.428559 1.447731 + 7 C 5.002131 4.106757 2.763730 2.380262 1.344125 + 8 C 4.244410 3.704441 2.434274 2.791819 2.382131 + 9 C 5.272868 4.999494 3.821593 4.262668 3.688947 + 10 N 5.144971 5.241379 4.297934 5.081788 4.791506 + 11 O 6.462625 6.072448 4.815000 4.985997 4.105722 + 12 C 2.796521 2.418585 1.392530 2.429342 2.797063 + 13 H 1.101384 2.081916 2.701416 4.002387 5.016301 + 14 H 1.094765 2.015095 3.250804 4.327231 5.600274 + 15 H 1.101351 2.082073 2.700221 3.988997 5.006584 + 16 H 3.991561 2.582244 2.191146 1.085831 2.124158 + 17 H 6.232716 4.915460 4.032315 2.734152 2.095249 + 18 H 6.237320 4.892903 4.033134 2.698647 2.093535 + 19 H 6.857875 5.640092 4.493217 3.343378 2.087400 + 20 H 6.078717 5.192851 3.851587 3.346749 2.077113 + 21 H 6.063759 6.234861 5.307269 6.063415 5.683513 + 22 H 4.363359 4.673607 3.937880 4.950492 4.942642 + 23 H 2.491036 2.701083 2.156430 3.412539 3.882781 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.438967 0.000000 + 8 C 3.714428 1.375997 0.000000 + 9 C 4.858563 2.425461 1.474514 0.000000 + 10 N 6.072563 3.642584 2.413735 1.357201 0.000000 + 11 O 4.999382 2.762196 2.381075 1.238013 2.255004 + 12 C 4.243202 2.434248 1.450782 2.589585 2.911560 + 13 H 6.340366 5.067195 4.169528 5.032976 4.773668 + 14 H 6.750621 5.978636 5.308334 6.366747 6.218409 + 15 H 6.306546 5.065977 4.181097 5.053973 4.793509 + 16 H 2.580878 3.339005 3.875542 5.343896 6.159885 + 17 H 1.100031 3.124868 4.306738 5.479146 6.644718 + 18 H 1.099269 3.184885 4.373585 5.567204 6.741965 + 19 H 1.094113 2.526611 3.902011 4.773880 6.085056 + 20 H 2.610825 1.088642 2.148422 2.622526 3.970439 + 21 H 6.898401 4.461474 3.337499 2.044448 1.009374 + 22 H 6.322619 3.980656 2.620901 2.088483 1.008214 + 23 H 5.328351 3.427593 2.223509 2.874322 2.662685 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.713397 0.000000 + 13 H 6.231823 2.776532 0.000000 + 14 H 7.552488 3.868560 1.790173 0.000000 + 15 H 6.259189 2.796036 1.797324 1.790044 0.000000 + 16 H 6.026131 3.431158 4.499141 4.464533 4.485048 + 17 H 5.659046 4.697744 6.713065 6.869965 6.419795 + 18 H 5.745793 4.738090 6.492404 6.856218 6.685037 + 19 H 4.639479 4.749725 7.080426 7.653818 7.064735 + 20 H 2.435238 3.435803 6.104457 7.064770 6.102560 + 21 H 2.479846 3.920623 5.641169 7.119045 5.663145 + 22 H 3.177736 2.570679 3.962003 5.404309 3.965350 + 23 H 4.104038 1.085999 2.277189 3.576386 2.295734 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.651996 0.000000 + 18 H 2.545115 1.786338 0.000000 + 19 H 3.647129 1.791663 1.789801 0.000000 + 20 H 4.198223 3.333037 3.409797 2.218296 0.000000 + 21 H 7.145564 7.483179 7.588870 6.801241 4.612978 + 22 H 5.987926 6.838816 6.937627 6.501168 4.531183 + 23 H 4.335010 5.751917 5.806697 5.817833 4.352312 + 21 22 23 + 21 H 0.000000 + 22 H 1.728349 0.000000 + 23 H 3.611041 1.978916 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.741987 -2.245257 0.011874 + 2 8 0 2.693276 -0.835239 -0.019417 + 3 6 0 1.486308 -0.236400 -0.012148 + 4 6 0 1.521884 1.159974 -0.016260 + 5 7 0 0.323162 1.870866 -0.016306 + 6 6 0 0.404004 3.315172 0.041741 + 7 6 0 -0.857380 1.228287 -0.007058 + 8 6 0 -0.946233 -0.144836 -0.004979 + 9 6 0 -2.304814 -0.717935 -0.002912 + 10 7 0 -2.399988 -2.071256 0.035253 + 11 8 0 -3.323542 -0.015396 -0.039089 + 12 6 0 0.276406 -0.925798 -0.009761 + 13 1 0 2.247113 -2.682556 -0.869555 + 14 1 0 3.802293 -2.517573 0.001605 + 15 1 0 2.275120 -2.641975 0.927093 + 16 1 0 2.442843 1.734764 -0.038142 + 17 1 0 0.886979 3.625722 0.980018 + 18 1 0 1.002022 3.688977 -0.801489 + 19 1 0 -0.602128 3.741970 -0.009479 + 20 1 0 -1.753767 1.846044 -0.004030 + 21 1 0 -3.316594 -2.493880 0.042779 + 22 1 0 -1.598926 -2.681675 0.081996 + 23 1 0 0.261986 -2.011248 0.021627 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1147882 0.7672990 0.4572251 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.9049005374 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.8841735319 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.8852694809 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9944 LenP2D= 22498. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.35D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Lowest energy guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 -0.000000 -0.000000 + Rot= 1.000000 -0.000112 -0.000635 -0.000156 Ang= -0.08 deg. + B after Tr= -0.000000 0.000000 0.000000 + Rot= 1.000000 0.000016 -0.000360 0.000422 Ang= 0.06 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5086 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10704963. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1020. + Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1100 430. + Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1020. + Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 901 236. + Error on total polarization charges = 0.03306 + SCF Done: E(UPBE1PBE) = -570.403826253 A.U. after 15 cycles + NFock= 15 Conv=0.74D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5086 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.69 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7672, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9944 LenP2D= 22498. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000166781 0.000244499 0.000136747 + 2 8 -0.000304783 -0.000511914 -0.000629368 + 3 6 -0.000099573 0.000794350 0.000841995 + 4 6 0.000311241 -0.000116392 0.000650994 + 5 7 0.000228783 -0.000310309 -0.001122610 + 6 6 -0.000001097 -0.001126189 0.000671911 + 7 6 -0.000814105 0.001140635 0.000258663 + 8 6 -0.001359361 -0.001054955 -0.000318295 + 9 6 0.002405486 -0.000224701 0.001482820 + 10 7 -0.001697921 0.001498569 -0.000589793 + 11 8 -0.000856316 -0.000484343 -0.000729503 + 12 6 0.002131294 0.000827314 -0.000847208 + 13 1 -0.000128814 -0.000158172 -0.000050707 + 14 1 -0.000033198 -0.000118629 0.000006197 + 15 1 -0.000021426 -0.000057615 -0.000019646 + 16 1 -0.000070682 -0.000158874 -0.000325672 + 17 1 0.000035563 0.000340167 0.000126522 + 18 1 0.000120868 0.000221527 -0.000014346 + 19 1 0.000069849 0.000078263 -0.000058076 + 20 1 0.000230261 -0.000299826 -0.000072670 + 21 1 0.000406944 0.000103635 0.000112411 + 22 1 -0.000233388 -0.000694681 -0.000121309 + 23 1 -0.000152845 0.000067639 0.000610942 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.002405486 RMS 0.000698040 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.001570587 RMS 0.000402667 + Search for a local minimum. + Step number 14 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Update second derivatives using D2CorX and points 13 12 14 + DE= -6.47D-04 DEPred=-6.19D-04 R= 1.04D+00 + TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 7.6135D-01 1.1876D+00 + Trust test= 1.04D+00 RLast= 3.96D-01 DXMaxT set to 7.61D-01 + ITU= 1 -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Use linear search instead of GDIIS. + Eigenvalues --- 0.00113 0.00572 0.01413 0.01466 0.01795 + Eigenvalues --- 0.02074 0.02127 0.02231 0.02286 0.02312 + Eigenvalues --- 0.02408 0.02415 0.02438 0.02612 0.02717 + Eigenvalues --- 0.05429 0.07662 0.07763 0.10099 0.10612 + Eigenvalues --- 0.14776 0.15070 0.15984 0.15998 0.16001 + Eigenvalues --- 0.16005 0.16023 0.16035 0.16139 0.16270 + Eigenvalues --- 0.16863 0.20613 0.22653 0.23577 0.24699 + Eigenvalues --- 0.25012 0.25111 0.25934 0.28361 0.29518 + Eigenvalues --- 0.34427 0.34551 0.34743 0.34803 0.35081 + Eigenvalues --- 0.35120 0.35332 0.35992 0.36145 0.36968 + Eigenvalues --- 0.37686 0.42153 0.42504 0.43870 0.44514 + Eigenvalues --- 0.46301 0.46689 0.48126 0.54828 0.55417 + Eigenvalues --- 0.58248 0.64084 0.98180 + RFO step: Lambda=-1.09295725D-04 EMin= 1.13327958D-03 + Quartic linear search produced a step of 0.08025. + Iteration 1 RMS(Cart)= 0.01571852 RMS(Int)= 0.00013869 + Iteration 2 RMS(Cart)= 0.00020171 RMS(Int)= 0.00002265 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002265 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66679 0.00011 0.00008 -0.00022 -0.00013 2.66666 + R2 2.08131 -0.00000 -0.00009 -0.00001 -0.00010 2.08122 + R3 2.06881 0.00006 -0.00003 0.00013 0.00010 2.06890 + R4 2.08125 0.00002 -0.00003 0.00003 -0.00000 2.08125 + R5 2.54618 0.00099 0.00062 0.00157 0.00220 2.54837 + R6 2.63963 -0.00029 -0.00115 -0.00108 -0.00223 2.63740 + R7 2.63150 0.00029 0.00085 0.00027 0.00113 2.63263 + R8 2.63364 -0.00012 0.00089 -0.00002 0.00087 2.63451 + R9 2.05192 0.00009 0.00005 0.00013 0.00018 2.05210 + R10 2.73581 -0.00058 -0.00122 -0.00188 -0.00310 2.73272 + R11 2.54003 -0.00068 0.00166 -0.00081 0.00085 2.54088 + R12 2.07876 -0.00004 -0.00004 -0.00042 -0.00046 2.07830 + R13 2.07732 -0.00003 0.00029 -0.00008 0.00021 2.07753 + R14 2.06757 0.00006 0.00003 0.00025 0.00029 2.06786 + R15 2.60026 0.00004 -0.00092 -0.00013 -0.00105 2.59921 + R16 2.05724 -0.00005 -0.00009 -0.00012 -0.00021 2.05702 + R17 2.78643 0.00002 0.00131 0.00128 0.00259 2.78901 + R18 2.74158 -0.00157 0.00024 -0.00301 -0.00277 2.73881 + R19 2.56474 -0.00118 -0.00044 -0.00208 -0.00251 2.56222 + R20 2.33951 -0.00113 -0.00030 -0.00135 -0.00165 2.33785 + R21 1.90744 0.00036 -0.00014 0.00071 0.00057 1.90800 + R22 1.90525 0.00065 -0.00003 0.00098 0.00095 1.90620 + R23 2.05224 -0.00007 -0.00026 -0.00042 -0.00068 2.05156 + A1 1.94277 0.00022 0.00007 0.00116 0.00124 1.94401 + A2 1.85642 0.00009 -0.00006 0.00049 0.00042 1.85685 + A3 1.94303 0.00005 -0.00007 0.00029 0.00022 1.94325 + A4 1.90594 -0.00021 -0.00004 -0.00121 -0.00125 1.90469 + A5 1.90874 -0.00006 0.00001 -0.00026 -0.00026 1.90849 + A6 1.90578 -0.00010 0.00009 -0.00051 -0.00042 1.90536 + A7 2.06562 0.00080 0.00022 0.00096 0.00118 2.06680 + A8 2.00586 -0.00008 0.00020 0.00026 0.00045 2.00631 + A9 2.16311 0.00035 -0.00030 0.00022 -0.00009 2.16303 + A10 2.11419 -0.00027 0.00010 -0.00046 -0.00035 2.11384 + A11 2.08061 -0.00004 0.00086 -0.00008 0.00079 2.08140 + A12 2.15417 -0.00022 0.00022 -0.00118 -0.00097 2.15320 + A13 2.04823 0.00026 -0.00104 0.00131 0.00025 2.04848 + A14 2.04975 0.00071 -0.00000 0.00371 0.00363 2.05338 + A15 2.10783 0.00008 -0.00095 0.00016 -0.00084 2.10699 + A16 2.12434 -0.00078 0.00116 -0.00312 -0.00204 2.12229 + A17 1.91809 0.00047 -0.00036 0.00216 0.00181 1.91990 + A18 1.91651 0.00027 0.00084 0.00260 0.00343 1.91994 + A19 1.91340 -0.00008 0.00060 -0.00003 0.00057 1.91397 + A20 1.89593 -0.00025 -0.00063 -0.00104 -0.00167 1.89426 + A21 1.91087 -0.00026 -0.00016 -0.00218 -0.00234 1.90852 + A22 1.90891 -0.00016 -0.00030 -0.00155 -0.00186 1.90705 + A23 2.13387 -0.00017 -0.00030 -0.00053 -0.00081 2.13307 + A24 2.03972 0.00043 -0.00131 0.00214 0.00081 2.04053 + A25 2.10959 -0.00026 0.00162 -0.00161 -0.00000 2.10958 + A26 2.03460 0.00042 -0.00065 0.00066 -0.00002 2.03458 + A27 2.07460 0.00025 0.00109 0.00046 0.00157 2.07616 + A28 2.17398 -0.00067 -0.00039 -0.00112 -0.00154 2.17244 + A29 2.04004 -0.00148 -0.00024 -0.00369 -0.00394 2.03610 + A30 2.13836 0.00038 -0.00042 0.00039 -0.00004 2.13831 + A31 2.10478 0.00111 0.00069 0.00331 0.00399 2.10877 + A32 2.07304 -0.00054 0.00071 -0.00331 -0.00261 2.07042 + A33 2.15232 0.00059 -0.00085 0.00390 0.00304 2.15537 + A34 2.05745 -0.00005 0.00023 -0.00064 -0.00043 2.05702 + A35 2.05525 0.00014 -0.00076 0.00047 -0.00034 2.05491 + A36 2.10181 0.00003 0.00099 -0.00026 0.00063 2.10243 + A37 2.12557 -0.00016 -0.00012 0.00043 0.00021 2.12577 + D1 1.06907 0.00011 -0.00075 0.00313 0.00238 1.07145 + D2 -3.13978 0.00004 -0.00079 0.00261 0.00181 -3.13797 + D3 -1.06550 -0.00001 -0.00076 0.00244 0.00168 -1.06382 + D4 3.11924 0.00016 0.00047 0.00699 0.00745 3.12669 + D5 -0.02968 0.00028 0.00048 0.01020 0.01068 -0.01899 + D6 3.13588 0.00004 0.00180 0.00161 0.00341 3.13930 + D7 0.01489 -0.00001 0.00027 -0.00137 -0.00110 0.01379 + D8 0.00138 -0.00009 0.00179 -0.00151 0.00028 0.00167 + D9 -3.11961 -0.00014 0.00026 -0.00449 -0.00423 -3.12384 + D10 -3.13907 -0.00000 -0.00021 0.00187 0.00167 -3.13740 + D11 0.03787 -0.00035 -0.00273 -0.01855 -0.02129 0.01658 + D12 -0.00523 0.00013 -0.00020 0.00529 0.00509 -0.00014 + D13 -3.11148 -0.00022 -0.00271 -0.01514 -0.01786 -3.12934 + D14 3.09303 0.00025 0.00090 0.01320 0.01411 3.10714 + D15 0.00467 0.00001 -0.00236 -0.00258 -0.00493 -0.00026 + D16 -0.06792 0.00029 0.00237 0.01597 0.01834 -0.04958 + D17 3.12691 0.00005 -0.00090 0.00019 -0.00070 3.12621 + D18 -1.08380 -0.00018 0.01023 -0.00509 0.00512 -1.07868 + D19 1.00076 -0.00002 0.00976 -0.00342 0.00632 1.00707 + D20 3.09837 -0.00010 0.01027 -0.00373 0.00652 3.10489 + D21 2.00402 0.00010 0.01340 0.01096 0.02437 2.02839 + D22 -2.19461 0.00025 0.01293 0.01263 0.02558 -2.16904 + D23 -0.09700 0.00017 0.01345 0.01231 0.02578 -0.07122 + D24 -0.00669 0.00002 0.00130 0.00260 0.00388 -0.00281 + D25 3.13782 0.00002 0.00107 0.00277 0.00382 -3.14154 + D26 -3.09274 -0.00028 -0.00204 -0.01408 -0.01609 -3.10883 + D27 0.05178 -0.00027 -0.00227 -0.01391 -0.01616 0.03562 + D28 -3.13522 0.00002 -0.00224 0.00000 -0.00225 -3.13747 + D29 0.00259 0.00003 0.00036 0.00137 0.00173 0.00431 + D30 0.00333 0.00002 -0.00200 -0.00017 -0.00217 0.00116 + D31 3.14114 0.00002 0.00059 0.00120 0.00180 -3.14025 + D32 -3.11176 -0.00007 0.00537 -0.03020 -0.02485 -3.13661 + D33 0.03457 -0.00026 0.00306 -0.03024 -0.02719 0.00738 + D34 0.03386 -0.00008 0.00258 -0.03166 -0.02907 0.00479 + D35 -3.10300 -0.00027 0.00027 -0.03169 -0.03141 -3.13441 + D36 0.00334 -0.00010 -0.00089 -0.00522 -0.00611 -0.00277 + D37 3.10908 0.00026 0.00171 0.01548 0.01718 3.12626 + D38 3.14082 -0.00009 0.00193 -0.00374 -0.00180 3.13902 + D39 -0.03662 0.00027 0.00453 0.01697 0.02149 -0.01513 + D40 3.13584 -0.00014 0.00151 -0.00127 0.00024 3.13608 + D41 0.02433 -0.00009 -0.00093 0.00116 0.00022 0.02455 + D42 -0.01039 0.00005 0.00375 -0.00124 0.00252 -0.00787 + D43 -3.12190 0.00010 0.00131 0.00119 0.00251 -3.11940 + Item Value Threshold Converged? + Maximum Force 0.001571 0.000450 NO + RMS Force 0.000403 0.000300 NO + Maximum Displacement 0.071305 0.001800 NO + RMS Displacement 0.015719 0.001200 NO + Predicted change in Energy=-5.839677D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.175629 -2.383600 -0.883070 + 2 8 0 -2.244307 -0.974320 -0.905856 + 3 6 0 -1.168166 -0.272613 -0.495867 + 4 6 0 -1.307981 1.114255 -0.565867 + 5 7 0 -0.250001 1.926965 -0.161191 + 6 6 0 -0.415836 3.357798 -0.289237 + 7 6 0 0.895236 1.388313 0.292862 + 8 6 0 1.080342 0.028443 0.384118 + 9 6 0 2.384141 -0.426927 0.904666 + 10 7 0 2.570723 -1.767200 0.989750 + 11 8 0 3.272749 0.360181 1.253023 + 12 6 0 0.007614 -0.854893 -0.027575 + 13 1 0 -2.016990 -2.761424 0.139190 + 14 1 0 -3.139914 -2.745913 -1.253893 + 15 1 0 -1.372907 -2.756395 -1.538534 + 16 1 0 -2.212762 1.606782 -0.909414 + 17 1 0 -0.558252 3.626920 -1.346037 + 18 1 0 -1.299052 3.686213 0.277077 + 19 1 0 0.471575 3.867448 0.098287 + 20 1 0 1.680444 2.080202 0.592253 + 21 1 0 3.453900 -2.111545 1.337405 + 22 1 0 1.881747 -2.444632 0.700083 + 23 1 0 0.109126 -1.935059 0.011727 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.411136 0.000000 + 3 C 2.370902 1.348542 0.000000 + 4 C 3.617793 2.313968 1.395654 0.000000 + 5 N 4.775994 3.598505 2.406901 1.394123 0.000000 + 6 C 6.034332 4.742444 3.713297 2.430212 1.446091 + 7 C 5.004034 4.108003 2.763764 2.380480 1.344574 + 8 C 4.245594 3.704438 2.433268 2.790259 2.381503 + 9 C 5.274095 5.000017 3.821543 4.262567 3.689927 + 10 N 5.139578 5.235122 4.291869 5.076128 4.788320 + 11 O 6.463440 6.072854 4.814641 4.985988 4.106651 + 12 C 2.799173 2.420081 1.393128 2.428599 2.796954 + 13 H 1.101332 2.082675 2.705177 4.002586 5.019310 + 14 H 1.094817 2.015386 3.252631 4.327847 5.601908 + 15 H 1.101351 2.082165 2.701527 3.991520 5.009177 + 16 H 3.990642 2.581297 2.189595 1.085926 2.124802 + 17 H 6.241522 4.920158 4.037466 2.735734 2.094928 + 18 H 6.241552 4.900348 4.035700 2.706585 2.094646 + 19 H 6.859035 5.641546 4.492424 3.344846 2.086499 + 20 H 6.080412 5.194046 3.851535 3.347384 2.077926 + 21 H 6.057733 6.228569 5.301514 6.058361 5.681042 + 22 H 4.355732 4.665317 3.930640 4.943953 4.939332 + 23 H 2.494385 2.702522 2.157047 3.411762 3.882538 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.436518 0.000000 + 8 C 3.711678 1.375440 0.000000 + 9 C 4.856894 2.426157 1.475881 0.000000 + 10 N 6.068027 3.640079 2.410884 1.355871 0.000000 + 11 O 4.996992 2.762523 2.381532 1.237140 2.255638 + 12 C 4.241997 2.433624 1.449317 2.588457 2.904614 + 13 H 6.339725 5.071981 4.175741 5.040415 4.770644 + 14 H 6.753255 5.980527 5.309490 6.368066 6.213146 + 15 H 6.313484 5.067256 4.179754 5.050848 4.787791 + 16 H 2.584496 3.339588 3.874133 5.344004 6.154048 + 17 H 1.099789 3.132088 4.315953 5.491540 6.659047 + 18 H 1.099381 3.177341 4.364889 5.556771 6.724789 + 19 H 1.094266 2.522590 3.897468 4.769676 6.078683 + 20 H 2.608383 1.088530 2.147826 2.622687 3.969018 + 21 H 6.894529 4.459466 3.334979 2.041956 1.009673 + 22 H 6.318689 3.978756 2.618814 2.089351 1.008716 + 23 H 5.327334 3.426631 2.221998 2.871846 2.654085 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.711798 0.000000 + 13 H 6.242305 2.785981 0.000000 + 14 H 7.553455 3.871271 1.789380 0.000000 + 15 H 6.252036 2.793662 1.797117 1.789817 0.000000 + 16 H 6.026689 3.430387 4.496567 4.463656 4.487590 + 17 H 5.665974 4.705868 6.718985 6.876516 6.437967 + 18 H 5.737275 4.735170 6.488950 6.863300 6.693960 + 19 H 4.634751 4.746747 7.080719 7.655573 7.067998 + 20 H 2.435267 3.434724 6.108816 7.066505 6.103759 + 21 H 2.479791 3.913979 5.638147 7.113061 5.655522 + 22 H 3.179246 2.563032 3.951595 5.396839 3.962496 + 23 H 4.100908 1.085637 2.284621 3.579880 2.296590 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.647452 0.000000 + 18 H 2.562550 1.785161 0.000000 + 19 H 3.651266 1.790103 1.788836 0.000000 + 20 H 4.199546 3.340817 3.399412 2.213507 0.000000 + 21 H 7.140393 7.498546 7.571582 6.795442 4.612065 + 22 H 5.980756 6.855942 6.919804 6.495622 4.530593 + 23 H 4.334085 5.764071 5.801041 5.814460 4.350675 + 21 22 23 + 21 H 0.000000 + 22 H 1.728812 0.000000 + 23 H 3.602233 1.968676 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.749953 -2.237097 0.012641 + 2 8 0 2.696031 -0.827204 -0.011813 + 3 6 0 1.486434 -0.231033 -0.007419 + 4 6 0 1.517673 1.164257 -0.013810 + 5 7 0 0.316930 1.872632 -0.012761 + 6 6 0 0.389547 3.316415 0.024614 + 7 6 0 -0.861991 1.226119 -0.005988 + 8 6 0 -0.945372 -0.146789 -0.003095 + 9 6 0 -2.302945 -0.725769 -0.001042 + 10 7 0 -2.387190 -2.078990 0.007849 + 11 8 0 -3.323886 -0.027113 -0.009543 + 12 6 0 0.277908 -0.924030 -0.002021 + 13 1 0 2.263448 -2.672992 -0.874061 + 14 1 0 3.811281 -2.505776 0.008058 + 15 1 0 2.278722 -2.640476 0.922696 + 16 1 0 2.437543 1.741021 -0.034238 + 17 1 0 0.883339 3.644389 0.950972 + 18 1 0 0.971884 3.685980 -0.831507 + 19 1 0 -0.619804 3.737033 -0.016732 + 20 1 0 -1.760732 1.840254 -0.005608 + 21 1 0 -3.301777 -2.506690 0.014368 + 22 1 0 -1.582466 -2.686661 0.033609 + 23 1 0 0.265976 -2.009476 0.014390 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1145837 0.7679083 0.4573439 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 695.9930989251 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 695.9723691515 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 695.9734559846 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22499. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.33D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 0.999998 0.000048 -0.000035 -0.001838 Ang= 0.21 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5086 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10603200. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1282. + Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 850 253. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1085. + Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1682 831. + Error on total polarization charges = 0.03307 + SCF Done: E(UPBE1PBE) = -570.403908520 A.U. after 15 cycles + NFock= 15 Conv=0.55D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7671, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22499. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000044787 0.000176813 0.000066732 + 2 8 0.000174543 0.000014771 -0.000170789 + 3 6 -0.000187269 -0.000463741 0.000386225 + 4 6 0.000145419 0.000820257 0.000335840 + 5 7 0.000412771 -0.000966323 -0.000313635 + 6 6 -0.000149317 0.000026949 0.000307237 + 7 6 -0.000997011 0.000963345 -0.000041007 + 8 6 -0.000109196 -0.000817283 -0.000144340 + 9 6 0.000319128 0.000266905 0.000185282 + 10 7 -0.000425316 0.000281382 -0.000223246 + 11 8 -0.000198853 -0.000327234 -0.000013679 + 12 6 0.000818046 0.000716118 -0.000210353 + 13 1 -0.000031299 -0.000036138 0.000046860 + 14 1 -0.000033841 -0.000025101 -0.000033746 + 15 1 -0.000009982 -0.000045508 -0.000032983 + 16 1 0.000014040 -0.000080782 -0.000298568 + 17 1 -0.000025341 0.000213947 -0.000096819 + 18 1 0.000007960 -0.000012904 0.000076467 + 19 1 0.000023120 -0.000063664 -0.000054103 + 20 1 0.000243407 -0.000240553 -0.000069955 + 21 1 0.000196245 -0.000038158 -0.000010028 + 22 1 -0.000103892 -0.000244350 0.000085677 + 23 1 -0.000038572 -0.000118748 0.000222930 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000997011 RMS 0.000332307 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000846523 RMS 0.000180179 + Search for a local minimum. + Step number 15 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 13 12 14 15 + DE= -8.23D-05 DEPred=-5.84D-05 R= 1.41D+00 + TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.2804D+00 2.7356D-01 + Trust test= 1.41D+00 RLast= 9.12D-02 DXMaxT set to 7.61D-01 + ITU= 1 1 -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00105 0.00582 0.01232 0.01418 0.01729 + Eigenvalues --- 0.02073 0.02117 0.02210 0.02285 0.02316 + Eigenvalues --- 0.02412 0.02418 0.02447 0.02533 0.02693 + Eigenvalues --- 0.05517 0.07651 0.07728 0.10087 0.10608 + Eigenvalues --- 0.14600 0.15062 0.15852 0.15996 0.16004 + Eigenvalues --- 0.16007 0.16030 0.16111 0.16186 0.16279 + Eigenvalues --- 0.16599 0.21325 0.22553 0.23582 0.24738 + Eigenvalues --- 0.24973 0.25220 0.26261 0.28008 0.29368 + Eigenvalues --- 0.34219 0.34552 0.34751 0.34806 0.35004 + Eigenvalues --- 0.35090 0.35125 0.35985 0.36106 0.36945 + Eigenvalues --- 0.38581 0.42016 0.42464 0.43879 0.44520 + Eigenvalues --- 0.46219 0.46404 0.47403 0.54988 0.55457 + Eigenvalues --- 0.58407 0.64047 0.97875 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 + RFO step: Lambda=-4.89063172D-05. + DidBck=F Rises=F RFO-DIIS coefs: 2.00875 -1.00875 + Iteration 1 RMS(Cart)= 0.01891760 RMS(Int)= 0.00038047 + Iteration 2 RMS(Cart)= 0.00041088 RMS(Int)= 0.00002603 + Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002603 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66666 -0.00003 -0.00013 -0.00000 -0.00014 2.66652 + R2 2.08122 0.00006 -0.00010 0.00027 0.00017 2.08139 + R3 2.06890 0.00004 0.00010 0.00006 0.00016 2.06907 + R4 2.08125 0.00003 -0.00000 0.00010 0.00010 2.08135 + R5 2.54837 -0.00007 0.00221 -0.00185 0.00037 2.54874 + R6 2.63740 0.00031 -0.00225 0.00231 0.00006 2.63747 + R7 2.63263 -0.00002 0.00114 -0.00074 0.00040 2.63303 + R8 2.63451 -0.00042 0.00087 -0.00141 -0.00054 2.63397 + R9 2.05210 0.00005 0.00018 0.00004 0.00022 2.05232 + R10 2.73272 0.00016 -0.00313 0.00226 -0.00087 2.73185 + R11 2.54088 -0.00049 0.00085 -0.00142 -0.00056 2.54031 + R12 2.07830 0.00016 -0.00046 0.00073 0.00027 2.07857 + R13 2.07753 0.00004 0.00021 0.00051 0.00072 2.07825 + R14 2.06786 -0.00004 0.00029 -0.00055 -0.00026 2.06760 + R15 2.59921 0.00039 -0.00106 0.00165 0.00059 2.59980 + R16 2.05702 0.00000 -0.00021 0.00015 -0.00007 2.05696 + R17 2.78901 -0.00015 0.00261 -0.00196 0.00064 2.78966 + R18 2.73881 -0.00085 -0.00279 -0.00011 -0.00290 2.73591 + R19 2.56222 -0.00008 -0.00254 0.00178 -0.00076 2.56147 + R20 2.33785 -0.00035 -0.00167 0.00071 -0.00095 2.33690 + R21 1.90800 0.00018 0.00057 -0.00004 0.00053 1.90853 + R22 1.90620 0.00020 0.00096 -0.00038 0.00058 1.90678 + R23 2.05156 0.00012 -0.00069 0.00071 0.00002 2.05157 + A1 1.94401 0.00002 0.00125 -0.00096 0.00028 1.94429 + A2 1.85685 0.00001 0.00043 -0.00028 0.00015 1.85700 + A3 1.94325 0.00006 0.00022 0.00031 0.00053 1.94378 + A4 1.90469 -0.00003 -0.00126 0.00077 -0.00048 1.90421 + A5 1.90849 -0.00001 -0.00026 0.00028 0.00001 1.90850 + A6 1.90536 -0.00005 -0.00043 -0.00011 -0.00053 1.90482 + A7 2.06680 0.00018 0.00119 -0.00017 0.00103 2.06783 + A8 2.00631 -0.00006 0.00045 -0.00042 0.00002 2.00633 + A9 2.16303 0.00013 -0.00009 0.00062 0.00052 2.16354 + A10 2.11384 -0.00007 -0.00035 -0.00020 -0.00052 2.11331 + A11 2.08140 -0.00015 0.00079 -0.00109 -0.00027 2.08112 + A12 2.15320 -0.00005 -0.00098 0.00026 -0.00074 2.15246 + A13 2.04848 0.00020 0.00025 0.00083 0.00106 2.04955 + A14 2.05338 -0.00006 0.00367 -0.00436 -0.00081 2.05258 + A15 2.10699 0.00015 -0.00085 0.00132 0.00040 2.10739 + A16 2.12229 -0.00008 -0.00206 0.00297 0.00079 2.12309 + A17 1.91990 0.00030 0.00182 -0.00043 0.00138 1.92128 + A18 1.91994 -0.00008 0.00346 -0.00242 0.00104 1.92098 + A19 1.91397 -0.00012 0.00058 -0.00111 -0.00053 1.91343 + A20 1.89426 -0.00005 -0.00168 0.00089 -0.00079 1.89347 + A21 1.90852 -0.00009 -0.00237 0.00143 -0.00094 1.90759 + A22 1.90705 0.00004 -0.00188 0.00170 -0.00018 1.90687 + A23 2.13307 0.00001 -0.00081 0.00036 -0.00043 2.13264 + A24 2.04053 0.00031 0.00082 0.00174 0.00254 2.04307 + A25 2.10958 -0.00031 -0.00000 -0.00210 -0.00211 2.10747 + A26 2.03458 0.00049 -0.00002 0.00199 0.00195 2.03653 + A27 2.07616 -0.00006 0.00158 -0.00146 0.00014 2.07631 + A28 2.17244 -0.00043 -0.00155 -0.00053 -0.00210 2.17035 + A29 2.03610 -0.00042 -0.00398 0.00185 -0.00213 2.03397 + A30 2.13831 0.00035 -0.00004 0.00128 0.00123 2.13954 + A31 2.10877 0.00007 0.00403 -0.00313 0.00090 2.10967 + A32 2.07042 -0.00014 -0.00264 0.00109 -0.00156 2.06886 + A33 2.15537 0.00021 0.00307 -0.00060 0.00246 2.15783 + A34 2.05702 -0.00006 -0.00043 -0.00026 -0.00070 2.05632 + A35 2.05491 0.00012 -0.00034 0.00109 0.00068 2.05559 + A36 2.10243 -0.00002 0.00063 -0.00057 -0.00006 2.10238 + A37 2.12577 -0.00010 0.00021 -0.00065 -0.00056 2.12521 + D1 1.07145 0.00004 0.00240 -0.00111 0.00129 1.07274 + D2 -3.13797 0.00002 0.00183 -0.00088 0.00095 -3.13702 + D3 -1.06382 -0.00001 0.00169 -0.00101 0.00069 -1.06313 + D4 3.12669 0.00011 0.00752 -0.00120 0.00632 3.13301 + D5 -0.01899 0.00017 0.01078 -0.00029 0.01048 -0.00851 + D6 3.13930 -0.00000 0.00344 -0.00099 0.00245 -3.14144 + D7 0.01379 -0.00005 -0.00111 -0.00119 -0.00229 0.01149 + D8 0.00167 -0.00007 0.00028 -0.00188 -0.00159 0.00007 + D9 -3.12384 -0.00012 -0.00427 -0.00207 -0.00633 -3.13017 + D10 -3.13740 -0.00004 0.00168 -0.00329 -0.00161 -3.13900 + D11 0.01658 -0.00014 -0.02147 0.00832 -0.01316 0.00342 + D12 -0.00014 0.00003 0.00514 -0.00233 0.00281 0.00267 + D13 -3.12934 -0.00007 -0.01802 0.00928 -0.00875 -3.13809 + D14 3.10714 0.00019 0.01423 0.00172 0.01597 3.12310 + D15 -0.00026 0.00006 -0.00497 0.00400 -0.00098 -0.00123 + D16 -0.04958 0.00023 0.01850 0.00189 0.02041 -0.02917 + D17 3.12621 0.00010 -0.00071 0.00417 0.00347 3.12968 + D18 -1.07868 -0.00005 0.00516 0.03476 0.03992 -1.03876 + D19 1.00707 0.00002 0.00637 0.03408 0.04046 1.04753 + D20 3.10489 -0.00006 0.00658 0.03397 0.04054 -3.13775 + D21 2.02839 0.00009 0.02459 0.03242 0.05701 2.08541 + D22 -2.16904 0.00016 0.02580 0.03175 0.05755 -2.11148 + D23 -0.07122 0.00008 0.02600 0.03163 0.05764 -0.01358 + D24 -0.00281 -0.00002 0.00392 -0.00168 0.00224 -0.00057 + D25 -3.14154 -0.00005 0.00385 -0.00320 0.00064 -3.14090 + D26 -3.10883 -0.00015 -0.01623 0.00084 -0.01537 -3.12420 + D27 0.03562 -0.00018 -0.01630 -0.00068 -0.01696 0.01866 + D28 -3.13747 0.00001 -0.00227 0.00208 -0.00019 -3.13765 + D29 0.00431 -0.00002 0.00174 -0.00267 -0.00092 0.00339 + D30 0.00116 0.00005 -0.00219 0.00367 0.00148 0.00264 + D31 -3.14025 0.00001 0.00182 -0.00109 0.00074 -3.13951 + D32 -3.13661 -0.00002 -0.02507 0.01480 -0.01027 3.13630 + D33 0.00738 -0.00004 -0.02742 0.01470 -0.01272 -0.00534 + D34 0.00479 0.00001 -0.02933 0.01984 -0.00949 -0.00471 + D35 -3.13441 0.00000 -0.03169 0.01974 -0.01194 3.13683 + D36 -0.00277 0.00001 -0.00617 0.00459 -0.00158 -0.00435 + D37 3.12626 0.00011 0.01733 -0.00718 0.01013 3.13639 + D38 3.13902 -0.00002 -0.00182 -0.00057 -0.00238 3.13664 + D39 -0.01513 0.00008 0.02168 -0.01234 0.00933 -0.00580 + D40 3.13608 -0.00007 0.00024 -0.00169 -0.00146 3.13462 + D41 0.02455 -0.00010 0.00022 -0.01100 -0.01077 0.01378 + D42 -0.00787 -0.00006 0.00254 -0.00159 0.00095 -0.00692 + D43 -3.11940 -0.00009 0.00253 -0.01090 -0.00837 -3.12776 + Item Value Threshold Converged? + Maximum Force 0.000847 0.000450 NO + RMS Force 0.000180 0.000300 YES + Maximum Displacement 0.105006 0.001800 NO + RMS Displacement 0.018918 0.001200 NO + Predicted change in Energy=-2.487223D-05 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.173129 -2.384133 -0.884561 + 2 8 0 -2.238048 -0.974916 -0.916066 + 3 6 0 -1.163506 -0.272235 -0.502922 + 4 6 0 -1.303535 1.114534 -0.575077 + 5 7 0 -0.246238 1.927572 -0.170265 + 6 6 0 -0.420632 3.358299 -0.281899 + 7 6 0 0.897954 1.390107 0.286933 + 8 6 0 1.083416 0.030018 0.378919 + 9 6 0 2.385546 -0.427583 0.902646 + 10 7 0 2.562710 -1.768040 0.997975 + 11 8 0 3.279814 0.356429 1.241584 + 12 6 0 0.012985 -0.853037 -0.033951 + 13 1 0 -2.023848 -2.756732 0.141119 + 14 1 0 -3.135398 -2.746381 -1.260893 + 15 1 0 -1.366482 -2.763313 -1.531575 + 16 1 0 -2.206923 1.605655 -0.924613 + 17 1 0 -0.613818 3.634663 -1.328872 + 18 1 0 -1.276292 3.682821 0.328025 + 19 1 0 0.483625 3.867044 0.065392 + 20 1 0 1.683965 2.080546 0.587436 + 21 1 0 3.444894 -2.114520 1.346834 + 22 1 0 1.866627 -2.444749 0.722907 + 23 1 0 0.112113 -1.933048 0.014825 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.411064 0.000000 + 3 C 2.371729 1.348736 0.000000 + 4 C 3.618376 2.314171 1.395687 0.000000 + 5 N 4.776393 3.598328 2.406490 1.393837 0.000000 + 6 C 6.034067 4.741510 3.712343 2.428982 1.445633 + 7 C 5.004881 4.107925 2.763489 2.380244 1.344275 + 8 C 4.246126 3.703917 2.432624 2.789950 2.381238 + 9 C 5.272923 4.998491 3.820409 4.262759 3.691095 + 10 N 5.133389 5.228755 4.286585 5.072631 4.786703 + 11 O 6.462644 6.072457 4.814729 4.988194 4.110335 + 12 C 2.801229 2.420770 1.393340 2.428452 2.795991 + 13 H 1.101423 2.082880 2.706972 4.002309 5.019916 + 14 H 1.094902 2.015498 3.253349 4.328132 5.602013 + 15 H 1.101401 2.082509 2.702739 3.994565 5.011239 + 16 H 3.990132 2.580773 2.189295 1.086041 2.125314 + 17 H 6.233359 4.904768 4.030906 2.719369 2.095625 + 18 H 6.251609 4.916020 4.042977 2.722579 2.095281 + 19 H 6.858423 5.640509 4.491064 3.343719 2.085614 + 20 H 6.080897 5.194088 3.851305 3.348101 2.079230 + 21 H 6.050951 6.222158 5.296505 6.055421 5.680190 + 22 H 4.348247 4.657789 3.924816 4.939958 4.937524 + 23 H 2.496939 2.703300 2.157212 3.411715 3.881631 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.436395 0.000000 + 8 C 3.711643 1.375754 0.000000 + 9 C 4.859083 2.428173 1.476222 0.000000 + 10 N 6.067764 3.640176 2.409265 1.355471 0.000000 + 11 O 5.002552 2.766425 2.382205 1.236636 2.255428 + 12 C 4.240855 2.432660 1.447781 2.585976 2.898828 + 13 H 6.335838 5.074885 4.180623 5.044562 4.769510 + 14 H 6.752444 5.981156 5.309968 6.366989 6.207098 + 15 H 6.319055 5.068090 4.177880 5.045669 4.777838 + 16 H 2.583733 3.339846 3.874037 5.344503 6.150412 + 17 H 1.099932 3.151875 4.334815 5.520661 6.685339 + 18 H 1.099762 3.159996 4.348998 5.534859 6.700646 + 19 H 1.094127 2.521105 3.896257 4.770966 6.078362 + 20 H 2.611077 1.088495 2.146813 2.623411 3.968923 + 21 H 6.895420 4.460124 3.333539 2.040902 1.009951 + 22 H 6.317955 3.979261 2.618438 2.090584 1.009024 + 23 H 5.326369 3.425631 2.220275 2.867603 2.645607 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.709714 0.000000 + 13 H 6.247529 2.793454 0.000000 + 14 H 7.552799 3.873300 1.789214 0.000000 + 15 H 6.245900 2.791945 1.797241 1.789587 0.000000 + 16 H 6.029699 3.430224 4.494410 4.462664 4.490282 + 17 H 5.702143 4.712659 6.708128 6.861538 6.445285 + 18 H 5.714681 4.729405 6.485492 6.878632 6.709612 + 19 H 4.639668 4.744527 7.082906 7.654656 7.066459 + 20 H 2.438693 3.432814 6.111164 7.066952 6.103967 + 21 H 2.478693 3.908441 5.636783 7.106317 5.644068 + 22 H 3.180051 2.557805 3.946087 5.389499 3.954385 + 23 H 4.096459 1.085647 2.292757 3.582638 2.294980 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.611184 0.000000 + 18 H 2.598037 1.785076 0.000000 + 19 H 3.651444 1.789512 1.788917 0.000000 + 20 H 4.201289 3.371546 3.376048 2.214706 0.000000 + 21 H 7.137382 7.528988 7.545644 6.796346 4.612606 + 22 H 5.976111 6.879074 6.897897 6.494902 4.531006 + 23 H 4.333923 5.773379 5.793423 5.812198 4.348280 + 21 22 23 + 21 H 0.000000 + 22 H 1.728949 0.000000 + 23 H 3.593691 1.959984 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.745647 -2.241432 0.009227 + 2 8 0 2.693333 -0.831421 -0.005978 + 3 6 0 1.484792 -0.232661 -0.004229 + 4 6 0 1.518917 1.162601 -0.009004 + 5 7 0 0.319691 1.872980 -0.007476 + 6 6 0 0.396234 3.316465 0.011138 + 7 6 0 -0.860388 1.229188 -0.002910 + 8 6 0 -0.946208 -0.143884 -0.000214 + 9 6 0 -2.303984 -0.723259 -0.000444 + 10 7 0 -2.385068 -2.076297 -0.004200 + 11 8 0 -3.325508 -0.026303 0.002653 + 12 6 0 0.274294 -0.922627 0.001929 + 13 1 0 2.264767 -2.671082 -0.883684 + 14 1 0 3.806747 -2.511390 0.009672 + 15 1 0 2.268463 -2.651035 0.913442 + 16 1 0 2.440577 1.736880 -0.024218 + 17 1 0 0.934049 3.654598 0.909063 + 18 1 0 0.937208 3.677078 -0.875869 + 19 1 0 -0.613382 3.738105 0.014169 + 20 1 0 -1.759316 1.842986 -0.002621 + 21 1 0 -3.299562 -2.504859 0.001719 + 22 1 0 -1.579970 -2.684462 0.004811 + 23 1 0 0.259629 -2.008152 0.008886 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1140370 0.7684771 0.4574382 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.0545977825 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.0338658231 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.0349444796 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.33D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000022 -0.000187 0.000625 Ang= 0.07 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7672 S= 0.5085 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10558128. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. + Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1320 293. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. + Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1689 53. + Error on total polarization charges = 0.03309 + SCF Done: E(UPBE1PBE) = -570.403932978 A.U. after 14 cycles + NFock= 14 Conv=0.37D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7671, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000012062 0.000070481 0.000076601 + 2 8 0.000215115 0.000151108 0.000042782 + 3 6 -0.000052444 -0.000549601 -0.000042383 + 4 6 -0.000151236 0.000358053 0.000288373 + 5 7 0.000322727 -0.000642902 -0.000472113 + 6 6 -0.000168374 0.000513545 0.000306804 + 7 6 -0.000390774 0.000272241 -0.000036374 + 8 6 0.000420155 -0.000067752 0.000220666 + 9 6 -0.000546173 0.000241653 -0.000496040 + 10 7 0.000232217 -0.000407856 0.000019062 + 11 8 0.000135626 0.000083984 0.000229231 + 12 6 -0.000319910 0.000087451 -0.000043075 + 13 1 0.000023727 0.000031146 0.000017610 + 14 1 -0.000005900 0.000030877 -0.000020395 + 15 1 -0.000007981 0.000007246 -0.000017459 + 16 1 0.000117200 -0.000021111 -0.000185250 + 17 1 0.000105287 -0.000101582 0.000067249 + 18 1 0.000004193 -0.000034085 0.000002376 + 19 1 0.000074414 0.000018079 0.000016582 + 20 1 0.000073823 0.000025803 -0.000052721 + 21 1 -0.000046491 -0.000041074 -0.000018797 + 22 1 0.000031770 0.000086792 0.000091859 + 23 1 -0.000079034 -0.000112496 0.000005410 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000642902 RMS 0.000220505 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000388403 RMS 0.000114498 + Search for a local minimum. + Step number 16 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 13 12 14 15 16 + DE= -2.45D-05 DEPred=-2.49D-05 R= 9.83D-01 + TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.2804D+00 3.9562D-01 + Trust test= 9.83D-01 RLast= 1.32D-01 DXMaxT set to 7.61D-01 + ITU= 1 1 1 -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00130 0.00612 0.00923 0.01421 0.01699 + Eigenvalues --- 0.02076 0.02117 0.02213 0.02287 0.02322 + Eigenvalues --- 0.02371 0.02413 0.02444 0.02472 0.02702 + Eigenvalues --- 0.05529 0.07644 0.07736 0.10084 0.10607 + Eigenvalues --- 0.14317 0.15075 0.15958 0.16000 0.16005 + Eigenvalues --- 0.16008 0.16031 0.16108 0.16214 0.16292 + Eigenvalues --- 0.16832 0.21136 0.22588 0.23587 0.24672 + Eigenvalues --- 0.24956 0.25200 0.26356 0.28946 0.29321 + Eigenvalues --- 0.34305 0.34551 0.34762 0.34801 0.35087 + Eigenvalues --- 0.35122 0.35252 0.36000 0.36176 0.36954 + Eigenvalues --- 0.38571 0.41906 0.42500 0.44250 0.44856 + Eigenvalues --- 0.46266 0.46487 0.47961 0.54709 0.55452 + Eigenvalues --- 0.59065 0.66533 0.98301 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 + RFO step: Lambda=-1.13225141D-05. + DidBck=F Rises=F RFO-DIIS coefs: 0.88028 0.35483 -0.23511 + Iteration 1 RMS(Cart)= 0.00415074 RMS(Int)= 0.00001361 + Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000987 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000987 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66652 -0.00010 -0.00001 -0.00009 -0.00010 2.66642 + R2 2.08139 0.00002 -0.00004 0.00009 0.00004 2.08143 + R3 2.06907 -0.00000 0.00000 0.00002 0.00003 2.06909 + R4 2.08135 0.00001 -0.00001 0.00004 0.00002 2.08137 + R5 2.54874 -0.00039 0.00047 -0.00068 -0.00021 2.54854 + R6 2.63747 0.00026 -0.00053 0.00102 0.00049 2.63795 + R7 2.63303 -0.00020 0.00022 -0.00027 -0.00005 2.63298 + R8 2.63397 -0.00008 0.00027 -0.00048 -0.00021 2.63376 + R9 2.05232 -0.00005 0.00002 -0.00006 -0.00005 2.05227 + R10 2.73185 0.00036 -0.00062 0.00117 0.00054 2.73239 + R11 2.54031 -0.00032 0.00027 -0.00072 -0.00046 2.53986 + R12 2.07857 -0.00010 -0.00014 0.00003 -0.00011 2.07845 + R13 2.07825 -0.00001 -0.00004 -0.00002 -0.00006 2.07819 + R14 2.06760 0.00006 0.00010 0.00004 0.00014 2.06774 + R15 2.59980 0.00013 -0.00032 0.00064 0.00032 2.60012 + R16 2.05696 0.00005 -0.00004 0.00013 0.00009 2.05704 + R17 2.78966 -0.00021 0.00053 -0.00090 -0.00037 2.78928 + R18 2.73591 0.00019 -0.00030 -0.00010 -0.00040 2.73551 + R19 2.56147 0.00036 -0.00050 0.00069 0.00018 2.56165 + R20 2.33690 0.00022 -0.00027 0.00019 -0.00009 2.33682 + R21 1.90853 -0.00003 0.00007 0.00002 0.00009 1.90862 + R22 1.90678 -0.00012 0.00015 -0.00009 0.00007 1.90684 + R23 2.05157 0.00011 -0.00016 0.00036 0.00019 2.05177 + A1 1.94429 -0.00004 0.00026 -0.00023 0.00002 1.94432 + A2 1.85700 -0.00001 0.00008 -0.00006 0.00003 1.85702 + A3 1.94378 -0.00000 -0.00001 0.00010 0.00009 1.94387 + A4 1.90421 0.00004 -0.00024 0.00026 0.00003 1.90424 + A5 1.90850 0.00001 -0.00006 0.00007 0.00001 1.90851 + A6 1.90482 0.00000 -0.00004 -0.00015 -0.00018 1.90464 + A7 2.06783 -0.00026 0.00016 -0.00008 0.00008 2.06791 + A8 2.00633 0.00006 0.00010 -0.00010 -0.00000 2.00632 + A9 2.16354 -0.00009 -0.00008 0.00021 0.00012 2.16366 + A10 2.11331 0.00003 -0.00002 -0.00011 -0.00012 2.11320 + A11 2.08112 -0.00007 0.00022 -0.00042 -0.00019 2.08093 + A12 2.15246 0.00002 -0.00014 -0.00009 -0.00024 2.15223 + A13 2.04955 0.00004 -0.00007 0.00052 0.00045 2.04999 + A14 2.05258 0.00013 0.00095 0.00005 0.00096 2.05354 + A15 2.10739 0.00008 -0.00025 0.00052 0.00025 2.10763 + A16 2.12309 -0.00020 -0.00058 -0.00051 -0.00113 2.12196 + A17 1.92128 -0.00014 0.00026 -0.00000 0.00025 1.92154 + A18 1.92098 -0.00002 0.00068 -0.00066 0.00002 1.92101 + A19 1.91343 0.00001 0.00020 -0.00037 -0.00017 1.91326 + A20 1.89347 0.00008 -0.00030 0.00060 0.00030 1.89377 + A21 1.90759 0.00002 -0.00044 -0.00001 -0.00045 1.90714 + A22 1.90687 0.00004 -0.00042 0.00045 0.00004 1.90690 + A23 2.13264 0.00007 -0.00014 0.00010 -0.00003 2.13261 + A24 2.04307 -0.00004 -0.00011 0.00056 0.00044 2.04351 + A25 2.10747 -0.00004 0.00025 -0.00065 -0.00041 2.10706 + A26 2.03653 -0.00005 -0.00024 0.00062 0.00038 2.03691 + A27 2.07631 -0.00009 0.00035 -0.00043 -0.00007 2.07624 + A28 2.17035 0.00014 -0.00011 -0.00020 -0.00032 2.17003 + A29 2.03397 0.00024 -0.00067 0.00028 -0.00039 2.03358 + A30 2.13954 -0.00005 -0.00016 0.00037 0.00021 2.13976 + A31 2.10967 -0.00019 0.00083 -0.00066 0.00017 2.10985 + A32 2.06886 0.00006 -0.00043 0.00019 -0.00024 2.06862 + A33 2.15783 -0.00005 0.00042 -0.00003 0.00039 2.15822 + A34 2.05632 -0.00001 -0.00002 -0.00012 -0.00013 2.05619 + A35 2.05559 -0.00002 -0.00016 0.00034 0.00016 2.05575 + A36 2.10238 -0.00007 0.00015 -0.00029 -0.00018 2.10220 + A37 2.12521 0.00009 0.00011 -0.00005 0.00002 2.12524 + D1 1.07274 -0.00003 0.00041 -0.00090 -0.00049 1.07225 + D2 -3.13702 -0.00000 0.00031 -0.00074 -0.00043 -3.13745 + D3 -1.06313 -0.00001 0.00031 -0.00090 -0.00058 -1.06372 + D4 3.13301 0.00007 0.00100 0.00240 0.00339 3.13640 + D5 -0.00851 0.00004 0.00126 0.00241 0.00367 -0.00484 + D6 -3.14144 -0.00004 0.00051 -0.00103 -0.00052 3.14122 + D7 0.01149 -0.00008 0.00002 -0.00303 -0.00301 0.00849 + D8 0.00007 -0.00001 0.00026 -0.00104 -0.00078 -0.00071 + D9 -3.13017 -0.00005 -0.00024 -0.00304 -0.00327 -3.13345 + D10 -3.13900 -0.00001 0.00058 -0.00100 -0.00041 -3.13942 + D11 0.00342 0.00002 -0.00343 0.00029 -0.00314 0.00028 + D12 0.00267 -0.00003 0.00086 -0.00098 -0.00012 0.00255 + D13 -3.13809 -0.00001 -0.00315 0.00031 -0.00285 -3.14094 + D14 3.12310 0.00014 0.00141 0.00556 0.00698 3.13008 + D15 -0.00123 0.00004 -0.00104 0.00171 0.00066 -0.00057 + D16 -0.02917 0.00018 0.00187 0.00744 0.00932 -0.01985 + D17 3.12968 0.00007 -0.00058 0.00359 0.00300 3.13268 + D18 -1.03876 -0.00010 -0.00358 -0.00318 -0.00676 -1.04552 + D19 1.04753 -0.00009 -0.00336 -0.00285 -0.00621 1.04132 + D20 -3.13775 -0.00005 -0.00332 -0.00293 -0.00626 3.13918 + D21 2.08541 0.00001 -0.00109 0.00072 -0.00037 2.08503 + D22 -2.11148 0.00002 -0.00088 0.00105 0.00018 -2.11131 + D23 -0.01358 0.00006 -0.00084 0.00097 0.00013 -0.01345 + D24 -0.00057 -0.00001 0.00065 -0.00023 0.00042 -0.00015 + D25 -3.14090 -0.00003 0.00082 -0.00129 -0.00047 -3.14137 + D26 -3.12420 -0.00013 -0.00194 -0.00424 -0.00617 -3.13037 + D27 0.01866 -0.00014 -0.00177 -0.00531 -0.00706 0.01159 + D28 -3.13765 -0.00003 -0.00051 -0.00053 -0.00104 -3.13869 + D29 0.00339 -0.00004 0.00052 -0.00185 -0.00133 0.00205 + D30 0.00264 -0.00001 -0.00069 0.00057 -0.00012 0.00252 + D31 -3.13951 -0.00002 0.00033 -0.00075 -0.00041 -3.13992 + D32 3.13630 0.00001 -0.00461 0.00682 0.00220 3.13851 + D33 -0.00534 0.00009 -0.00487 0.00666 0.00179 -0.00355 + D34 -0.00471 0.00001 -0.00570 0.00822 0.00252 -0.00219 + D35 3.13683 0.00010 -0.00596 0.00806 0.00210 3.13894 + D36 -0.00435 0.00006 -0.00125 0.00241 0.00116 -0.00319 + D37 3.13639 0.00003 0.00282 0.00110 0.00393 3.14032 + D38 3.13664 0.00005 -0.00014 0.00098 0.00084 3.13748 + D39 -0.00580 0.00003 0.00394 -0.00033 0.00361 -0.00219 + D40 3.13462 0.00004 0.00023 -0.00133 -0.00110 3.13352 + D41 0.01378 -0.00002 0.00134 -0.00340 -0.00206 0.01172 + D42 -0.00692 -0.00004 0.00048 -0.00118 -0.00070 -0.00761 + D43 -3.12776 -0.00010 0.00159 -0.00324 -0.00165 -3.12941 + Item Value Threshold Converged? + Maximum Force 0.000388 0.000450 YES + RMS Force 0.000114 0.000300 YES + Maximum Displacement 0.017171 0.001800 NO + RMS Displacement 0.004150 0.001200 NO + Predicted change in Energy=-5.395433D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.173630 -2.384648 -0.881787 + 2 8 0 -2.236569 -0.975536 -0.919128 + 3 6 0 -1.162473 -0.272594 -0.505623 + 4 6 0 -1.302145 1.114364 -0.579812 + 5 7 0 -0.245351 1.927448 -0.174164 + 6 6 0 -0.421149 3.358802 -0.279065 + 7 6 0 0.898046 1.390520 0.284941 + 8 6 0 1.083631 0.030335 0.377814 + 9 6 0 2.385208 -0.427296 0.902333 + 10 7 0 2.562506 -1.767975 0.995665 + 11 8 0 3.278930 0.356441 1.243174 + 12 6 0 0.013471 -0.852864 -0.034702 + 13 1 0 -2.027426 -2.753343 0.145769 + 14 1 0 -3.135416 -2.747154 -1.259143 + 15 1 0 -1.365944 -2.767611 -1.525291 + 16 1 0 -2.204109 1.604930 -0.933700 + 17 1 0 -0.610103 3.640676 -1.325277 + 18 1 0 -1.279528 3.679108 0.329209 + 19 1 0 0.481249 3.866724 0.074450 + 20 1 0 1.684083 2.080905 0.585665 + 21 1 0 3.444809 -2.114683 1.344139 + 22 1 0 1.866434 -2.444641 0.720336 + 23 1 0 0.111276 -1.932907 0.018098 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.411011 0.000000 + 3 C 2.371647 1.348627 0.000000 + 4 C 3.618530 2.314296 1.395945 0.000000 + 5 N 4.776313 3.598227 2.406483 1.393726 0.000000 + 6 C 6.035038 4.742565 3.713210 2.429837 1.445919 + 7 C 5.004832 4.107775 2.763454 2.380106 1.344034 + 8 C 4.245996 3.703723 2.432532 2.789999 2.381158 + 9 C 5.272315 4.997910 3.819989 4.262633 3.691004 + 10 N 5.131871 5.227381 4.285499 5.072035 4.786305 + 11 O 6.462154 6.072103 4.814565 4.988384 4.110653 + 12 C 2.801308 2.420730 1.393314 2.428574 2.795813 + 13 H 1.101446 2.082869 2.706764 4.001457 5.018760 + 14 H 1.094916 2.015482 3.253267 4.328243 5.601925 + 15 H 1.101414 2.082535 2.703005 3.995964 5.012470 + 16 H 3.990032 2.580712 2.189372 1.086016 2.125475 + 17 H 6.240660 4.911188 4.036165 2.723398 2.096010 + 18 H 6.247805 4.913246 4.040618 2.721167 2.095524 + 19 H 6.858748 5.641030 4.491354 3.344255 2.085797 + 20 H 6.080833 5.194011 3.851331 3.348149 2.079328 + 21 H 6.049337 6.220778 5.295466 6.054908 5.679908 + 22 H 4.346552 4.656259 3.923652 4.939311 4.937098 + 23 H 2.496930 2.703207 2.157166 3.411908 3.881558 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.435675 0.000000 + 8 C 3.711408 1.375926 0.000000 + 9 C 4.858588 2.428431 1.476024 0.000000 + 10 N 6.067206 3.640281 2.408886 1.355569 0.000000 + 11 O 5.002196 2.766972 2.382127 1.236591 2.255586 + 12 C 4.241077 2.432574 1.447568 2.585397 2.897701 + 13 H 6.333950 5.074383 4.181075 5.045218 4.770823 + 14 H 6.753555 5.981084 5.309843 6.366397 6.205584 + 15 H 6.322868 5.068792 4.177407 5.043964 4.773595 + 16 H 2.585258 3.339824 3.874101 5.344416 6.149761 + 17 H 1.099871 3.151273 4.336338 5.521099 6.686235 + 18 H 1.099731 3.159339 4.347463 5.533653 6.698964 + 19 H 1.094203 2.519844 3.895225 4.769597 6.077015 + 20 H 2.610131 1.088540 2.146761 2.623533 3.969081 + 21 H 6.894887 4.460308 3.333174 2.040888 1.009999 + 22 H 6.317578 3.979423 2.618321 2.090916 1.009058 + 23 H 5.326723 3.425694 2.220178 2.866967 2.644120 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.709260 0.000000 + 13 H 6.247597 2.794576 0.000000 + 14 H 7.552333 3.873381 1.789262 0.000000 + 15 H 6.244914 2.791218 1.797277 1.789493 0.000000 + 16 H 6.030027 3.430249 4.493441 4.462497 4.491282 + 17 H 5.701554 4.716602 6.712396 6.869203 6.455807 + 18 H 5.714454 4.726843 6.478382 6.874884 6.708713 + 19 H 4.638428 4.743969 7.079818 7.655202 7.070056 + 20 H 2.439186 3.432608 6.110545 7.066898 6.104663 + 21 H 2.478743 3.907361 5.638203 7.104679 5.639440 + 22 H 3.180341 2.556817 3.948110 5.387798 3.949104 + 23 H 4.095846 1.085748 2.294224 3.582646 2.293678 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.615043 0.000000 + 18 H 2.598462 1.785198 0.000000 + 19 H 3.652838 1.789241 1.788977 0.000000 + 20 H 4.201555 3.368662 3.376835 2.212985 0.000000 + 21 H 7.136830 7.529427 7.544366 6.795001 4.612852 + 22 H 5.975298 6.881051 6.895677 6.493785 4.531220 + 23 H 4.333962 5.778398 5.790151 5.811694 4.348166 + 21 22 23 + 21 H 0.000000 + 22 H 1.728950 0.000000 + 23 H 3.592195 1.958466 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.746552 -2.240148 0.005223 + 2 8 0 2.693574 -0.830162 -0.003903 + 3 6 0 1.484878 -0.231957 -0.002473 + 4 6 0 1.518435 1.163581 -0.005320 + 5 7 0 0.318876 1.873179 -0.004579 + 6 6 0 0.393205 3.317139 0.007149 + 7 6 0 -0.860767 1.229080 -0.001831 + 8 6 0 -0.946069 -0.144197 0.000188 + 9 6 0 -2.303219 -0.724534 -0.000698 + 10 7 0 -2.382743 -2.077767 -0.002446 + 11 8 0 -3.325390 -0.028601 0.000578 + 12 6 0 0.274604 -0.922277 0.001928 + 13 1 0 2.267624 -2.666146 -0.890509 + 14 1 0 3.807790 -2.509620 0.006623 + 15 1 0 2.267905 -2.654035 0.906727 + 16 1 0 2.440019 1.738035 -0.016160 + 17 1 0 0.926264 3.660825 0.905727 + 18 1 0 0.937264 3.674158 -0.879387 + 19 1 0 -0.617185 3.737117 0.003881 + 20 1 0 -1.760219 1.842191 -0.001609 + 21 1 0 -3.296888 -2.507178 0.004070 + 22 1 0 -1.577142 -2.685321 0.006699 + 23 1 0 0.260444 -2.007929 0.004725 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1138091 0.7687023 0.4574762 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.0681389867 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.0474064528 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.0484844127 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22500. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.32D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 -0.000000 0.000000 + Rot= 1.000000 0.000004 0.000029 -0.000323 Ang= 0.04 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10591923. + Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1097. + Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 828 227. + Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 572. + Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1691 195. + Error on total polarization charges = 0.03309 + SCF Done: E(UPBE1PBE) = -570.403940588 A.U. after 12 cycles + NFock= 12 Conv=0.50D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7671, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22500. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000017177 0.000019375 0.000042740 + 2 8 0.000158118 0.000154551 0.000054046 + 3 6 0.000025364 -0.000353922 -0.000062569 + 4 6 -0.000156288 0.000172231 0.000178993 + 5 7 0.000272306 -0.000273158 -0.000224781 + 6 6 -0.000119684 0.000387139 0.000157662 + 7 6 -0.000146503 -0.000031251 -0.000031058 + 8 6 0.000414745 0.000134430 0.000261511 + 9 6 -0.000602523 0.000128422 -0.000551978 + 10 7 0.000353364 -0.000407063 0.000087551 + 11 8 0.000205636 0.000111464 0.000229530 + 12 6 -0.000500207 -0.000066202 -0.000051309 + 13 1 0.000026815 0.000046488 0.000007105 + 14 1 -0.000003546 0.000037539 -0.000009994 + 15 1 -0.000006369 0.000013200 -0.000011382 + 16 1 0.000102410 0.000024005 -0.000129571 + 17 1 0.000034661 -0.000108084 0.000026819 + 18 1 0.000003682 -0.000057190 0.000008668 + 19 1 0.000022451 -0.000020691 0.000008821 + 20 1 0.000011966 0.000026626 -0.000020530 + 21 1 -0.000096061 -0.000034241 -0.000002095 + 22 1 0.000053073 0.000136431 0.000072055 + 23 1 -0.000070587 -0.000040096 -0.000040236 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000602523 RMS 0.000185904 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000382683 RMS 0.000108247 + Search for a local minimum. + Step number 17 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 13 12 14 15 16 + 17 + DE= -7.61D-06 DEPred=-5.40D-06 R= 1.41D+00 + TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.2804D+00 6.6270D-02 + Trust test= 1.41D+00 RLast= 2.21D-02 DXMaxT set to 7.61D-01 + ITU= 1 1 1 1 -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00121 0.00627 0.00764 0.01428 0.01681 + Eigenvalues --- 0.02008 0.02114 0.02167 0.02241 0.02291 + Eigenvalues --- 0.02366 0.02422 0.02449 0.02459 0.02703 + Eigenvalues --- 0.05476 0.07689 0.07734 0.10085 0.10606 + Eigenvalues --- 0.14145 0.15106 0.15993 0.16004 0.16005 + Eigenvalues --- 0.16029 0.16033 0.16108 0.16272 0.16280 + Eigenvalues --- 0.16915 0.20616 0.22655 0.23587 0.24921 + Eigenvalues --- 0.25137 0.25688 0.27601 0.28468 0.29736 + Eigenvalues --- 0.34523 0.34555 0.34766 0.35008 0.35084 + Eigenvalues --- 0.35113 0.35883 0.36018 0.36252 0.37007 + Eigenvalues --- 0.37633 0.42164 0.42498 0.44013 0.44620 + Eigenvalues --- 0.46302 0.46811 0.48838 0.54226 0.55654 + Eigenvalues --- 0.59366 0.65672 0.98636 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 + RFO step: Lambda=-9.34668613D-06. + DidBck=F Rises=F RFO-DIIS coefs: 2.06093 -0.80688 -0.36407 0.11002 + Iteration 1 RMS(Cart)= 0.00536973 RMS(Int)= 0.00001590 + Iteration 2 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000442 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66642 -0.00007 -0.00013 -0.00004 -0.00016 2.66626 + R2 2.08143 0.00000 0.00010 -0.00008 0.00002 2.08145 + R3 2.06909 -0.00001 0.00006 -0.00006 -0.00001 2.06909 + R4 2.08137 0.00001 0.00005 -0.00001 0.00004 2.08141 + R5 2.54854 -0.00034 -0.00037 -0.00005 -0.00041 2.54812 + R6 2.63795 0.00010 0.00078 -0.00027 0.00051 2.63846 + R7 2.63298 -0.00021 -0.00007 -0.00031 -0.00039 2.63260 + R8 2.63376 -0.00006 -0.00046 0.00022 -0.00023 2.63353 + R9 2.05227 -0.00003 -0.00002 -0.00006 -0.00008 2.05220 + R10 2.73239 0.00019 0.00070 -0.00009 0.00061 2.73300 + R11 2.53986 -0.00012 -0.00072 0.00009 -0.00063 2.53923 + R12 2.07845 -0.00005 -0.00000 -0.00020 -0.00020 2.07825 + R13 2.07819 -0.00001 0.00010 -0.00007 0.00002 2.07821 + R14 2.06774 -0.00000 0.00005 -0.00005 0.00000 2.06775 + R15 2.60012 0.00002 0.00061 -0.00029 0.00032 2.60045 + R16 2.05704 0.00002 0.00010 -0.00003 0.00006 2.05711 + R17 2.78928 -0.00011 -0.00052 -0.00029 -0.00081 2.78847 + R18 2.73551 0.00036 -0.00086 0.00124 0.00038 2.73588 + R19 2.56165 0.00032 0.00028 0.00026 0.00054 2.56220 + R20 2.33682 0.00029 -0.00015 0.00041 0.00026 2.33708 + R21 1.90862 -0.00007 0.00017 -0.00023 -0.00006 1.90856 + R22 1.90684 -0.00016 0.00011 -0.00027 -0.00016 1.90669 + R23 2.05177 0.00003 0.00028 -0.00012 0.00017 2.05193 + A1 1.94432 -0.00006 -0.00004 -0.00016 -0.00019 1.94412 + A2 1.85702 -0.00001 0.00002 0.00002 0.00004 1.85706 + A3 1.94387 -0.00000 0.00020 -0.00012 0.00009 1.94396 + A4 1.90424 0.00005 0.00004 0.00018 0.00022 1.90446 + A5 1.90851 0.00001 0.00004 -0.00005 -0.00001 1.90850 + A6 1.90464 0.00001 -0.00028 0.00015 -0.00014 1.90450 + A7 2.06791 -0.00027 0.00022 -0.00049 -0.00027 2.06763 + A8 2.00632 0.00004 -0.00005 -0.00005 -0.00010 2.00623 + A9 2.16366 -0.00010 0.00027 -0.00021 0.00006 2.16372 + A10 2.11320 0.00006 -0.00022 0.00026 0.00004 2.11324 + A11 2.08093 -0.00003 -0.00036 0.00003 -0.00032 2.08061 + A12 2.15223 0.00005 -0.00033 0.00055 0.00021 2.15243 + A13 2.04999 -0.00002 0.00072 -0.00056 0.00014 2.05013 + A14 2.05354 -0.00011 0.00041 -0.00058 -0.00019 2.05334 + A15 2.10763 0.00004 0.00046 -0.00007 0.00039 2.10802 + A16 2.12196 0.00006 -0.00077 0.00065 -0.00014 2.12182 + A17 1.92154 -0.00014 0.00042 -0.00105 -0.00062 1.92092 + A18 1.92101 -0.00006 -0.00009 -0.00017 -0.00025 1.92075 + A19 1.91326 0.00001 -0.00038 0.00023 -0.00015 1.91311 + A20 1.89377 0.00008 0.00030 0.00015 0.00045 1.89423 + A21 1.90714 0.00006 -0.00045 0.00055 0.00010 1.90723 + A22 1.90690 0.00005 0.00020 0.00029 0.00049 1.90739 + A23 2.13261 0.00007 -0.00005 0.00017 0.00012 2.13273 + A24 2.04351 -0.00006 0.00102 -0.00085 0.00017 2.04368 + A25 2.10706 -0.00000 -0.00097 0.00068 -0.00029 2.10677 + A26 2.03691 -0.00013 0.00090 -0.00102 -0.00012 2.03680 + A27 2.07624 -0.00012 -0.00021 -0.00019 -0.00040 2.07584 + A28 2.17003 0.00025 -0.00070 0.00121 0.00052 2.17055 + A29 2.03358 0.00038 -0.00052 0.00115 0.00063 2.03420 + A30 2.13976 -0.00010 0.00055 -0.00058 -0.00004 2.13972 + A31 2.10985 -0.00028 -0.00003 -0.00056 -0.00059 2.10926 + A32 2.06862 0.00009 -0.00036 0.00045 0.00008 2.06870 + A33 2.15822 -0.00009 0.00070 -0.00066 0.00004 2.15826 + A34 2.05619 0.00000 -0.00027 0.00024 -0.00004 2.05615 + A35 2.05575 -0.00003 0.00038 -0.00020 0.00018 2.05593 + A36 2.10220 -0.00006 -0.00027 -0.00021 -0.00047 2.10173 + A37 2.12524 0.00009 -0.00014 0.00042 0.00029 2.12553 + D1 1.07225 -0.00004 -0.00046 -0.00152 -0.00198 1.07027 + D2 -3.13745 -0.00002 -0.00041 -0.00138 -0.00179 -3.13924 + D3 -1.06372 -0.00001 -0.00063 -0.00126 -0.00189 -1.06560 + D4 3.13640 0.00004 0.00439 -0.00008 0.00430 3.14070 + D5 -0.00484 0.00001 0.00538 -0.00102 0.00436 -0.00048 + D6 3.14122 -0.00002 -0.00030 -0.00009 -0.00039 3.14083 + D7 0.00849 -0.00006 -0.00365 -0.00134 -0.00499 0.00350 + D8 -0.00071 0.00000 -0.00127 0.00082 -0.00044 -0.00115 + D9 -3.13345 -0.00004 -0.00462 -0.00043 -0.00504 -3.13849 + D10 -3.13942 -0.00001 -0.00103 -0.00015 -0.00118 -3.14060 + D11 0.00028 0.00003 -0.00433 0.00193 -0.00240 -0.00211 + D12 0.00255 -0.00004 0.00002 -0.00114 -0.00112 0.00143 + D13 -3.14094 0.00000 -0.00328 0.00094 -0.00234 3.13991 + D14 3.13008 0.00008 0.00991 0.00011 0.01002 3.14010 + D15 -0.00057 0.00002 0.00100 -0.00006 0.00093 0.00036 + D16 -0.01985 0.00012 0.01306 0.00130 0.01435 -0.00550 + D17 3.13268 0.00006 0.00415 0.00112 0.00526 3.13795 + D18 -1.04552 -0.00003 0.00241 0.00022 0.00263 -1.04289 + D19 1.04132 -0.00005 0.00300 -0.00036 0.00264 1.04396 + D20 3.13918 -0.00002 0.00295 0.00005 0.00300 -3.14101 + D21 2.08503 0.00003 0.01141 0.00039 0.01180 2.09683 + D22 -2.11131 0.00000 0.01200 -0.00019 0.01181 -2.09950 + D23 -0.01345 0.00004 0.01194 0.00022 0.01216 -0.00129 + D24 -0.00015 -0.00001 0.00058 -0.00033 0.00025 0.00010 + D25 -3.14137 -0.00001 -0.00076 0.00031 -0.00045 3.14136 + D26 -3.13037 -0.00007 -0.00868 -0.00051 -0.00920 -3.13956 + D27 0.01159 -0.00007 -0.01002 0.00013 -0.00990 0.00170 + D28 -3.13869 -0.00003 -0.00090 -0.00131 -0.00221 -3.14090 + D29 0.00205 -0.00002 -0.00184 -0.00001 -0.00185 0.00020 + D30 0.00252 -0.00002 0.00049 -0.00197 -0.00148 0.00104 + D31 -3.13992 -0.00002 -0.00045 -0.00068 -0.00113 -3.14105 + D32 3.13851 -0.00002 0.00246 -0.00010 0.00236 3.14087 + D33 -0.00355 0.00008 0.00166 0.00149 0.00315 -0.00040 + D34 -0.00219 -0.00002 0.00346 -0.00148 0.00198 -0.00020 + D35 3.13894 0.00008 0.00266 0.00012 0.00277 -3.14147 + D36 -0.00319 0.00005 0.00150 0.00074 0.00224 -0.00095 + D37 3.14032 0.00001 0.00485 -0.00137 0.00348 -3.13939 + D38 3.13748 0.00005 0.00049 0.00214 0.00263 3.14011 + D39 -0.00219 0.00001 0.00383 0.00003 0.00387 0.00167 + D40 3.13352 0.00008 -0.00157 0.00309 0.00152 3.13504 + D41 0.01172 0.00001 -0.00495 0.00097 -0.00397 0.00775 + D42 -0.00761 -0.00002 -0.00078 0.00152 0.00075 -0.00687 + D43 -3.12941 -0.00009 -0.00415 -0.00059 -0.00475 -3.13416 + Item Value Threshold Converged? + Maximum Force 0.000383 0.000450 YES + RMS Force 0.000108 0.000300 YES + Maximum Displacement 0.025911 0.001800 NO + RMS Displacement 0.005371 0.001200 NO + Predicted change in Energy=-4.645615D-06 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.174567 -2.384348 -0.879590 + 2 8 0 -2.234715 -0.975419 -0.924440 + 3 6 0 -1.161172 -0.272762 -0.509728 + 4 6 0 -1.299745 1.114435 -0.586527 + 5 7 0 -0.243322 1.927028 -0.179343 + 6 6 0 -0.422529 3.358927 -0.275051 + 7 6 0 0.898650 1.390268 0.282523 + 8 6 0 1.083866 0.029959 0.376837 + 9 6 0 2.384985 -0.427199 0.901697 + 10 7 0 2.563918 -1.768011 0.994162 + 11 8 0 3.277712 0.356926 1.244752 + 12 6 0 0.013142 -0.853033 -0.035359 + 13 1 0 -2.031635 -2.747747 0.150322 + 14 1 0 -3.136013 -2.747032 -1.257633 + 15 1 0 -1.365960 -2.772294 -1.518972 + 16 1 0 -2.198801 1.605151 -0.947411 + 17 1 0 -0.618056 3.645715 -1.318603 + 18 1 0 -1.278012 3.673810 0.340120 + 19 1 0 0.481140 3.866444 0.075790 + 20 1 0 1.684587 2.080538 0.583894 + 21 1 0 3.445856 -2.113927 1.344244 + 22 1 0 1.867703 -2.445261 0.720944 + 23 1 0 0.108768 -1.933167 0.021273 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410925 0.000000 + 3 C 2.371194 1.348410 0.000000 + 4 C 3.618381 2.314270 1.396215 0.000000 + 5 N 4.775774 3.597918 2.406383 1.393605 0.000000 + 6 C 6.034924 4.742603 3.713466 2.429870 1.446241 + 7 C 5.004288 4.107459 2.763368 2.379973 1.343700 + 8 C 4.245571 3.703659 2.432660 2.790297 2.381099 + 9 C 5.271900 4.997695 3.819843 4.262473 3.690396 + 10 N 5.132646 5.228395 4.286462 5.072964 4.786546 + 11 O 6.461792 6.071852 4.814395 4.988037 4.109859 + 12 C 2.800665 2.420394 1.393110 2.428660 2.795576 + 13 H 1.101457 2.082667 2.705351 3.999383 5.016001 + 14 H 1.094913 2.015432 3.252902 4.328186 5.601536 + 15 H 1.101434 2.082538 2.703364 3.997562 5.013836 + 16 H 3.990149 2.580923 2.189703 1.085976 2.125426 + 17 H 6.243165 4.911602 4.037785 2.721766 2.095763 + 18 H 6.244419 4.912201 4.038727 2.722048 2.095632 + 19 H 6.858421 5.640920 4.491442 3.344214 2.085971 + 20 H 6.080301 5.193734 3.851282 3.348055 2.079165 + 21 H 6.050432 6.221898 5.296396 6.055652 5.679848 + 22 H 4.348030 4.658063 3.925352 4.941016 4.938000 + 23 H 2.495744 2.702511 2.156769 3.411921 3.881406 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.435574 0.000000 + 8 C 3.711633 1.376097 0.000000 + 9 C 4.858150 2.428117 1.475595 0.000000 + 10 N 6.067559 3.640643 2.409220 1.355856 0.000000 + 11 O 5.001360 2.766517 2.381836 1.236730 2.255583 + 12 C 4.241211 2.432607 1.447767 2.585546 2.898889 + 13 H 6.329426 5.072201 4.180109 5.045398 4.773998 + 14 H 6.753606 5.980622 5.309477 6.365984 6.206309 + 15 H 6.326870 5.069593 4.177124 5.042688 4.771622 + 16 H 2.585138 3.339629 3.874374 5.344225 6.150726 + 17 H 1.099763 3.154527 4.341053 5.525994 6.691955 + 18 H 1.099744 3.155271 4.342518 5.527313 6.693401 + 19 H 1.094204 2.519623 3.895193 4.768870 6.076880 + 20 H 2.609982 1.088574 2.146768 2.623032 3.968989 + 21 H 6.894829 4.460370 3.333335 2.041164 1.009966 + 22 H 6.318684 3.980271 2.619069 2.091130 1.008975 + 23 H 5.326945 3.425987 2.220609 2.867795 2.646044 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.709461 0.000000 + 13 H 6.247075 2.793839 0.000000 + 14 H 7.551977 3.872772 1.789410 0.000000 + 15 H 6.244508 2.790447 1.797295 1.789420 0.000000 + 16 H 6.029581 3.430336 4.492292 4.462746 4.492476 + 17 H 5.706481 4.720578 6.710611 6.871028 6.464545 + 18 H 5.707425 4.722327 6.468413 6.872568 6.709412 + 19 H 4.637241 4.743927 7.075813 7.655056 7.073040 + 20 H 2.438364 3.432643 6.108243 7.066458 6.105560 + 21 H 2.478566 3.908540 5.641816 7.105743 5.637822 + 22 H 3.180370 2.558628 3.952460 5.389156 3.947246 + 23 H 4.096783 1.085836 2.293801 3.581422 2.291575 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.607765 0.000000 + 18 H 2.604791 1.785411 0.000000 + 19 H 3.652735 1.789214 1.789300 0.000000 + 20 H 4.201380 3.372156 3.372675 2.212672 0.000000 + 21 H 7.137604 7.535225 7.537977 6.794363 4.612346 + 22 H 5.977098 6.887578 6.890832 6.494336 4.531574 + 23 H 4.333927 5.783378 5.784722 5.811809 4.348514 + 21 22 23 + 21 H 0.000000 + 22 H 1.728830 0.000000 + 23 H 3.594313 1.961028 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.746301 -2.240116 0.000277 + 2 8 0 2.693611 -0.830176 -0.000869 + 3 6 0 1.485057 -0.232175 -0.000199 + 4 6 0 1.518637 1.163636 -0.000291 + 5 7 0 0.318958 1.872793 -0.000556 + 6 6 0 0.393144 3.317128 0.001269 + 7 6 0 -0.860440 1.228936 -0.000306 + 8 6 0 -0.946022 -0.144497 0.000335 + 9 6 0 -2.302961 -0.724238 -0.000364 + 10 7 0 -2.383774 -2.077683 -0.000609 + 11 8 0 -3.325001 -0.027866 -0.001052 + 12 6 0 0.274977 -0.922436 0.001008 + 13 1 0 2.268604 -2.660696 -0.898681 + 14 1 0 3.807470 -2.509841 0.001942 + 15 1 0 2.266136 -2.659154 0.898612 + 16 1 0 2.440119 1.738266 -0.004027 + 17 1 0 0.931341 3.666085 0.894606 + 18 1 0 0.932073 3.668126 -0.890803 + 19 1 0 -0.617376 3.736807 0.001432 + 20 1 0 -1.759979 1.841979 -0.000310 + 21 1 0 -3.298272 -2.506281 0.004726 + 22 1 0 -1.578805 -2.685967 0.006166 + 23 1 0 0.261357 -2.008186 -0.000509 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1139090 0.7686851 0.4574852 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.0757495245 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.0550170349 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.0560960434 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.32D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 0.000002 -0.000019 0.000043 Ang= 0.01 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + ExpMin= 6.71D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10558128. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1622. + Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 931 72. + Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. + Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 659 110. + Error on total polarization charges = 0.03309 + SCF Done: E(UPBE1PBE) = -570.403946091 A.U. after 12 cycles + NFock= 12 Conv=0.78D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7671, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.000004893 -0.000041429 0.000000717 + 2 8 0.000049361 0.000093062 0.000031238 + 3 6 0.000039182 -0.000068060 -0.000057895 + 4 6 -0.000073148 -0.000010809 0.000081640 + 5 7 0.000065253 0.000015106 -0.000050438 + 6 6 -0.000021541 0.000162946 0.000024314 + 7 6 0.000054830 -0.000159939 -0.000021075 + 8 6 0.000205025 0.000162599 0.000138979 + 9 6 -0.000344613 -0.000037120 -0.000236851 + 10 7 0.000251418 -0.000181858 0.000043078 + 11 8 0.000166724 0.000070258 0.000095995 + 12 6 -0.000355592 -0.000128430 -0.000007692 + 13 1 0.000010226 0.000035444 -0.000006172 + 14 1 -0.000007860 0.000031800 0.000001310 + 15 1 -0.000009018 0.000015729 -0.000004562 + 16 1 0.000049754 0.000029728 -0.000046375 + 17 1 0.000008486 -0.000056814 0.000012340 + 18 1 0.000012202 -0.000030801 -0.000000174 + 19 1 0.000002525 -0.000011055 0.000013280 + 20 1 -0.000025890 0.000021672 0.000004378 + 21 1 -0.000081334 -0.000019990 0.000021741 + 22 1 0.000007021 0.000087841 0.000010682 + 23 1 -0.000007904 0.000020119 -0.000048458 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000355592 RMS 0.000099183 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000260564 RMS 0.000058418 + Search for a local minimum. + Step number 18 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 13 12 14 15 16 + 17 18 + DE= -5.50D-06 DEPred=-4.65D-06 R= 1.18D+00 + TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 1.2804D+00 1.0414D-01 + Trust test= 1.18D+00 RLast= 3.47D-02 DXMaxT set to 7.61D-01 + ITU= 1 1 1 1 1 -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00136 0.00633 0.00709 0.01431 0.01675 + Eigenvalues --- 0.01926 0.02120 0.02140 0.02224 0.02289 + Eigenvalues --- 0.02377 0.02421 0.02458 0.02504 0.02700 + Eigenvalues --- 0.05383 0.07693 0.07727 0.10082 0.10607 + Eigenvalues --- 0.14339 0.15052 0.15884 0.15995 0.16004 + Eigenvalues --- 0.16017 0.16033 0.16109 0.16135 0.16299 + Eigenvalues --- 0.16674 0.20252 0.22610 0.23602 0.24879 + Eigenvalues --- 0.25141 0.25653 0.26705 0.28171 0.29501 + Eigenvalues --- 0.34337 0.34553 0.34760 0.34970 0.35039 + Eigenvalues --- 0.35100 0.35131 0.35991 0.36096 0.36942 + Eigenvalues --- 0.37457 0.42193 0.42487 0.43300 0.44591 + Eigenvalues --- 0.46277 0.46528 0.47413 0.54216 0.55782 + Eigenvalues --- 0.57976 0.62859 0.98058 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 + RFO step: Lambda=-1.91947843D-06. + DidBck=F Rises=F RFO-DIIS coefs: 1.79918 -1.32515 0.37313 0.18590 -0.03306 + Iteration 1 RMS(Cart)= 0.00138656 RMS(Int)= 0.00000268 + Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000241 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66626 -0.00000 -0.00006 0.00011 0.00005 2.66631 + R2 2.08145 -0.00001 -0.00004 -0.00000 -0.00004 2.08142 + R3 2.06909 -0.00001 -0.00004 0.00000 -0.00004 2.06905 + R4 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 + R5 2.54812 -0.00013 -0.00020 -0.00002 -0.00023 2.54790 + R6 2.63846 -0.00001 0.00007 0.00001 0.00008 2.63854 + R7 2.63260 -0.00009 -0.00031 0.00002 -0.00028 2.63232 + R8 2.63353 -0.00001 0.00004 -0.00009 -0.00005 2.63348 + R9 2.05220 -0.00001 -0.00006 0.00002 -0.00004 2.05215 + R10 2.73300 0.00006 0.00023 0.00010 0.00033 2.73333 + R11 2.53923 0.00004 -0.00015 0.00008 -0.00007 2.53915 + R12 2.07825 -0.00002 -0.00016 0.00006 -0.00010 2.07815 + R13 2.07821 -0.00001 -0.00005 -0.00002 -0.00007 2.07815 + R14 2.06775 -0.00001 -0.00002 -0.00002 -0.00004 2.06771 + R15 2.60045 -0.00004 -0.00004 0.00006 0.00002 2.60047 + R16 2.05711 -0.00001 0.00001 -0.00003 -0.00002 2.05708 + R17 2.78847 0.00001 -0.00046 0.00023 -0.00023 2.78824 + R18 2.73588 0.00026 0.00087 -0.00014 0.00073 2.73661 + R19 2.56220 0.00011 0.00037 -0.00012 0.00025 2.56244 + R20 2.33708 0.00020 0.00035 -0.00001 0.00034 2.33742 + R21 1.90856 -0.00005 -0.00016 0.00002 -0.00014 1.90842 + R22 1.90669 -0.00008 -0.00022 0.00007 -0.00015 1.90654 + R23 2.05193 -0.00002 0.00001 -0.00006 -0.00005 2.05188 + A1 1.94412 -0.00004 -0.00017 -0.00009 -0.00026 1.94386 + A2 1.85706 -0.00001 0.00001 -0.00004 -0.00004 1.85702 + A3 1.94396 -0.00000 -0.00005 0.00003 -0.00002 1.94395 + A4 1.90446 0.00003 0.00020 0.00000 0.00020 1.90466 + A5 1.90850 0.00001 -0.00002 0.00003 0.00000 1.90850 + A6 1.90450 0.00002 0.00005 0.00007 0.00012 1.90463 + A7 2.06763 -0.00013 -0.00038 0.00008 -0.00030 2.06733 + A8 2.00623 0.00002 -0.00006 0.00004 -0.00002 2.00621 + A9 2.16372 -0.00006 -0.00010 -0.00001 -0.00011 2.16361 + A10 2.11324 0.00004 0.00016 -0.00003 0.00013 2.11337 + A11 2.08061 0.00001 -0.00009 0.00003 -0.00007 2.08054 + A12 2.15243 0.00003 0.00037 -0.00013 0.00025 2.15268 + A13 2.05013 -0.00003 -0.00027 0.00010 -0.00017 2.04996 + A14 2.05334 -0.00009 -0.00041 0.00003 -0.00037 2.05297 + A15 2.10802 -0.00000 0.00009 -0.00006 0.00004 2.10806 + A16 2.12182 0.00009 0.00029 0.00003 0.00033 2.12215 + A17 1.92092 -0.00008 -0.00078 0.00024 -0.00054 1.92038 + A18 1.92075 -0.00004 -0.00026 -0.00013 -0.00039 1.92036 + A19 1.91311 0.00002 0.00007 0.00005 0.00012 1.91324 + A20 1.89423 0.00004 0.00027 -0.00008 0.00019 1.89442 + A21 1.90723 0.00004 0.00038 -0.00001 0.00037 1.90760 + A22 1.90739 0.00002 0.00034 -0.00008 0.00026 1.90765 + A23 2.13273 0.00004 0.00015 0.00006 0.00021 2.13295 + A24 2.04368 -0.00006 -0.00046 0.00005 -0.00041 2.04327 + A25 2.10677 0.00002 0.00030 -0.00011 0.00020 2.10697 + A26 2.03680 -0.00006 -0.00059 0.00043 -0.00016 2.03663 + A27 2.07584 -0.00007 -0.00026 -0.00008 -0.00034 2.07550 + A28 2.17055 0.00013 0.00085 -0.00035 0.00050 2.17105 + A29 2.03420 0.00020 0.00090 -0.00023 0.00067 2.03487 + A30 2.13972 -0.00004 -0.00033 0.00033 0.00000 2.13972 + A31 2.10926 -0.00017 -0.00057 -0.00010 -0.00067 2.10859 + A32 2.06870 0.00007 0.00034 0.00013 0.00047 2.06916 + A33 2.15826 -0.00009 -0.00045 -0.00023 -0.00068 2.15758 + A34 2.05615 0.00002 0.00013 0.00011 0.00025 2.05640 + A35 2.05593 -0.00001 -0.00006 0.00008 0.00002 2.05595 + A36 2.10173 -0.00001 -0.00025 0.00024 -0.00001 2.10171 + A37 2.12553 0.00002 0.00031 -0.00032 -0.00001 2.12552 + D1 1.07027 -0.00003 -0.00144 -0.00048 -0.00192 1.06835 + D2 -3.13924 -0.00002 -0.00129 -0.00055 -0.00184 -3.14108 + D3 -1.06560 -0.00001 -0.00125 -0.00048 -0.00173 -1.06733 + D4 3.14070 0.00000 0.00093 -0.00020 0.00073 3.14143 + D5 -0.00048 -0.00001 0.00030 -0.00004 0.00027 -0.00021 + D6 3.14083 -0.00000 -0.00030 0.00043 0.00013 3.14096 + D7 0.00350 -0.00003 -0.00209 -0.00032 -0.00242 0.00108 + D8 -0.00115 0.00001 0.00031 0.00026 0.00057 -0.00058 + D9 -3.13849 -0.00002 -0.00148 -0.00049 -0.00197 -3.14046 + D10 -3.14060 -0.00001 -0.00042 -0.00031 -0.00073 -3.14133 + D11 -0.00211 0.00003 0.00104 0.00019 0.00124 -0.00088 + D12 0.00143 -0.00002 -0.00109 -0.00013 -0.00122 0.00021 + D13 3.13991 0.00001 0.00038 0.00037 0.00075 3.14066 + D14 3.14010 0.00001 0.00236 -0.00022 0.00215 -3.14094 + D15 0.00036 0.00000 0.00038 -0.00021 0.00017 0.00053 + D16 -0.00550 0.00004 0.00405 0.00049 0.00454 -0.00096 + D17 3.13795 0.00003 0.00207 0.00049 0.00257 3.14051 + D18 -1.04289 0.00001 -0.00027 0.00003 -0.00025 -1.04314 + D19 1.04396 -0.00002 -0.00060 0.00000 -0.00060 1.04337 + D20 -3.14101 -0.00001 -0.00030 -0.00015 -0.00044 -3.14145 + D21 2.09683 0.00002 0.00172 0.00002 0.00174 2.09857 + D22 -2.09950 -0.00001 0.00139 -0.00000 0.00139 -2.09811 + D23 -0.00129 0.00000 0.00170 -0.00015 0.00155 0.00026 + D24 0.00010 -0.00001 -0.00023 0.00002 -0.00021 -0.00011 + D25 3.14136 0.00000 -0.00008 0.00015 0.00007 3.14143 + D26 -3.13956 -0.00001 -0.00229 0.00003 -0.00226 3.14136 + D27 0.00170 -0.00001 -0.00214 0.00016 -0.00198 -0.00029 + D28 -3.14090 -0.00001 -0.00127 0.00026 -0.00101 3.14128 + D29 0.00020 -0.00000 -0.00058 0.00011 -0.00047 -0.00027 + D30 0.00104 -0.00002 -0.00142 0.00013 -0.00129 -0.00026 + D31 -3.14105 -0.00001 -0.00074 -0.00002 -0.00076 3.14138 + D32 3.14087 -0.00001 0.00148 -0.00000 0.00147 -3.14085 + D33 -0.00040 0.00003 0.00262 -0.00058 0.00205 0.00164 + D34 -0.00020 -0.00001 0.00075 0.00015 0.00090 0.00070 + D35 -3.14147 0.00002 0.00190 -0.00042 0.00148 -3.14000 + D36 -0.00095 0.00002 0.00122 -0.00006 0.00116 0.00021 + D37 -3.13939 -0.00002 -0.00026 -0.00057 -0.00083 -3.14022 + D38 3.14011 0.00002 0.00196 -0.00022 0.00174 -3.14133 + D39 0.00167 -0.00001 0.00048 -0.00073 -0.00025 0.00142 + D40 3.13504 0.00006 0.00203 0.00081 0.00283 3.13787 + D41 0.00775 0.00001 -0.00044 -0.00028 -0.00072 0.00703 + D42 -0.00687 0.00002 0.00090 0.00137 0.00227 -0.00460 + D43 -3.13416 -0.00002 -0.00156 0.00029 -0.00128 -3.13544 + Item Value Threshold Converged? + Maximum Force 0.000261 0.000450 YES + RMS Force 0.000058 0.000300 YES + Maximum Displacement 0.007563 0.001800 NO + RMS Displacement 0.001386 0.001200 NO + Predicted change in Energy=-9.234977D-07 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.174942 -2.383990 -0.879193 + 2 8 0 -2.234638 -0.975067 -0.925554 + 3 6 0 -1.161217 -0.272703 -0.510421 + 4 6 0 -1.299291 1.114554 -0.587789 + 5 7 0 -0.242782 1.926847 -0.180332 + 6 6 0 -0.422906 3.358927 -0.274263 + 7 6 0 0.898797 1.389850 0.282117 + 8 6 0 1.083737 0.029541 0.377134 + 9 6 0 2.385050 -0.427356 0.901392 + 10 7 0 2.565422 -1.768144 0.993310 + 11 8 0 3.277425 0.357052 1.245362 + 12 6 0 0.012209 -0.853289 -0.034676 + 13 1 0 -2.031219 -2.746021 0.151070 + 14 1 0 -3.136817 -2.746712 -1.256049 + 15 1 0 -1.366914 -2.772903 -1.518719 + 16 1 0 -2.197018 1.605633 -0.951414 + 17 1 0 -0.619061 3.646254 -1.317490 + 18 1 0 -1.278531 3.672105 0.341515 + 19 1 0 0.480485 3.866676 0.076896 + 20 1 0 1.684525 2.080281 0.583620 + 21 1 0 3.446663 -2.113652 1.345329 + 22 1 0 1.869262 -2.445449 0.720381 + 23 1 0 0.107559 -1.933435 0.021674 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410949 0.000000 + 3 C 2.370900 1.348289 0.000000 + 4 C 3.618216 2.314189 1.396256 0.000000 + 5 N 4.775454 3.597770 2.406346 1.393576 0.000000 + 6 C 6.034622 4.742368 3.713436 2.429724 1.446416 + 7 C 5.003837 4.107276 2.763305 2.379940 1.343662 + 8 C 4.245289 3.703762 2.432884 2.790547 2.381216 + 9 C 5.271852 4.997924 3.820097 4.262571 3.690243 + 10 N 5.133866 5.229875 4.287819 5.074035 4.787108 + 11 O 6.461838 6.072089 4.814655 4.988044 4.109588 + 12 C 2.799979 2.420086 1.392961 2.428656 2.795602 + 13 H 1.101437 2.082494 2.704030 3.998208 5.014382 + 14 H 1.094893 2.015411 3.252642 4.328099 5.601318 + 15 H 1.101433 2.082547 2.703697 3.997939 5.014240 + 16 H 3.990338 2.581103 2.189864 1.085954 2.125273 + 17 H 6.243133 4.911242 4.037761 2.721154 2.095489 + 18 H 6.242593 4.910785 4.037458 2.721232 2.095477 + 19 H 6.858295 5.640857 4.491612 3.344186 2.086197 + 20 H 6.079887 5.193515 3.851195 3.347833 2.078864 + 21 H 6.051778 6.223381 5.297684 6.056595 5.680253 + 22 H 4.349482 4.659734 3.926767 4.942130 4.938520 + 23 H 2.494869 2.702148 2.156606 3.411878 3.881407 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.435923 0.000000 + 8 C 3.712021 1.376107 0.000000 + 9 C 4.858262 2.427897 1.475471 0.000000 + 10 N 6.068254 3.640928 2.409717 1.355986 0.000000 + 11 O 5.001296 2.766294 2.381879 1.236909 2.255424 + 12 C 4.241401 2.432708 1.448154 2.586120 2.900451 + 13 H 6.327556 5.070266 4.178253 5.044068 4.774382 + 14 H 6.753373 5.980241 5.309232 6.365923 6.207475 + 15 H 6.327650 5.070006 4.177755 5.043388 4.773164 + 16 H 2.584579 3.339496 3.874591 5.344275 6.151842 + 17 H 1.099708 3.154995 4.341876 5.526519 6.693014 + 18 H 1.099708 3.154833 4.341642 5.526379 6.693065 + 19 H 1.094183 2.520271 3.895852 4.769263 6.077662 + 20 H 2.610012 1.088562 2.146886 2.622967 3.969157 + 21 H 6.895343 4.460557 3.333781 2.041494 1.009890 + 22 H 6.319345 3.980376 2.619244 2.090814 1.008896 + 23 H 5.327107 3.426093 2.220935 2.868648 2.648110 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.710129 0.000000 + 13 H 6.245658 2.791511 0.000000 + 14 H 7.552014 3.872101 1.789506 0.000000 + 15 H 6.245530 2.790928 1.797280 1.789480 0.000000 + 16 H 6.029453 3.430362 4.492199 4.463063 4.492491 + 17 H 5.706984 4.721228 6.709101 6.871163 6.465705 + 18 H 5.706422 4.720881 6.464917 6.870709 6.708681 + 19 H 4.637418 4.744449 7.074031 7.654966 7.074098 + 20 H 2.438186 3.432895 6.106312 7.066087 6.106104 + 21 H 2.478511 3.910039 5.642104 7.107049 5.639850 + 22 H 3.180022 2.560025 3.953252 5.390534 3.948877 + 23 H 4.097779 1.085810 2.291596 3.580499 2.291634 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.605397 0.000000 + 18 H 2.604916 1.785459 0.000000 + 19 H 3.652226 1.789385 1.789418 0.000000 + 20 H 4.200952 3.372388 3.372272 2.213072 0.000000 + 21 H 7.138574 7.536394 7.537247 6.794958 4.612419 + 22 H 5.978360 6.888651 6.890326 6.495051 4.531563 + 23 H 4.333933 5.783966 5.783219 5.812350 4.348853 + 21 22 23 + 21 H 0.000000 + 22 H 1.728827 0.000000 + 23 H 3.596409 1.963147 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.745370 -2.241052 -0.000660 + 2 8 0 2.693495 -0.831057 -0.000203 + 3 6 0 1.485213 -0.232777 0.000126 + 4 6 0 1.519208 1.163065 0.000773 + 5 7 0 0.319716 1.872482 0.000384 + 6 6 0 0.394779 3.316949 0.000241 + 7 6 0 -0.859820 1.228959 0.000015 + 8 6 0 -0.946067 -0.144442 -0.000122 + 9 6 0 -2.303266 -0.723257 -0.000117 + 10 7 0 -2.385866 -2.076724 0.000655 + 11 8 0 -3.325005 -0.026127 -0.001708 + 12 6 0 0.275147 -0.922764 -0.000203 + 13 1 0 2.266429 -2.660098 -0.899649 + 14 1 0 3.806375 -2.511348 -0.000332 + 15 1 0 2.265736 -2.660790 0.897630 + 16 1 0 2.440707 1.737638 0.000021 + 17 1 0 0.933618 3.666199 0.893009 + 18 1 0 0.933877 3.665992 -0.892450 + 19 1 0 -0.615418 3.737352 0.000079 + 20 1 0 -1.758933 1.842607 -0.000119 + 21 1 0 -3.300669 -2.504512 0.003978 + 22 1 0 -1.581341 -2.685469 0.007116 + 23 1 0 0.261364 -2.008486 -0.001581 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1140137 0.7685322 0.4574487 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.0599848077 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.0392528298 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.0403333238 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.32D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= -0.000000 -0.000000 0.000000 + Rot= 1.000000 -0.000000 -0.000006 0.000230 Ang= -0.03 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10569387. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1659. + Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 844 73. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1659. + Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1309 377. + Error on total polarization charges = 0.03309 + SCF Done: E(UPBE1PBE) = -570.403946472 A.U. after 11 cycles + NFock= 11 Conv=0.67D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7671, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000013283 -0.000012786 0.000001979 + 2 8 -0.000009822 0.000019146 -0.000011718 + 3 6 0.000008294 0.000012439 -0.000003516 + 4 6 -0.000005713 0.000008903 0.000029964 + 5 7 0.000009127 0.000017323 0.000007719 + 6 6 0.000014693 -0.000005971 -0.000001524 + 7 6 0.000028667 -0.000033839 -0.000000418 + 8 6 0.000035903 0.000024447 0.000008093 + 9 6 -0.000036295 -0.000038836 0.000017313 + 10 7 0.000005071 -0.000018935 -0.000040197 + 11 8 0.000004816 0.000018677 -0.000006734 + 12 6 -0.000032837 -0.000017293 0.000008545 + 13 1 -0.000011256 0.000005662 -0.000007118 + 14 1 -0.000011861 0.000016718 -0.000001389 + 15 1 -0.000009031 0.000013312 -0.000005789 + 16 1 0.000011362 0.000010875 -0.000015383 + 17 1 0.000010095 0.000000634 0.000001503 + 18 1 0.000010677 0.000003921 0.000007831 + 19 1 0.000013577 -0.000007977 0.000008328 + 20 1 0.000008831 0.000000588 0.000003571 + 21 1 -0.000017292 -0.000011575 0.000011835 + 22 1 -0.000020348 -0.000007485 0.000005200 + 23 1 0.000006628 0.000002054 -0.000018096 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000040197 RMS 0.000015860 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000035170 RMS 0.000008645 + Search for a local minimum. + Step number 19 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 13 12 14 15 16 + 17 18 19 + DE= -3.81D-07 DEPred=-9.23D-07 R= 4.13D-01 + Trust test= 4.13D-01 RLast= 1.06D-02 DXMaxT set to 7.61D-01 + ITU= 0 1 1 1 1 1 -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00135 0.00639 0.00717 0.01388 0.01635 + Eigenvalues --- 0.01765 0.02116 0.02128 0.02215 0.02305 + Eigenvalues --- 0.02372 0.02403 0.02437 0.02471 0.02696 + Eigenvalues --- 0.05498 0.07678 0.07737 0.10081 0.10608 + Eigenvalues --- 0.14285 0.15109 0.15603 0.15995 0.16009 + Eigenvalues --- 0.16013 0.16034 0.16113 0.16181 0.16299 + Eigenvalues --- 0.16630 0.20266 0.22608 0.23610 0.24934 + Eigenvalues --- 0.25278 0.25544 0.26440 0.28333 0.29559 + Eigenvalues --- 0.34409 0.34552 0.34768 0.35028 0.35068 + Eigenvalues --- 0.35128 0.35316 0.36002 0.36134 0.36931 + Eigenvalues --- 0.37698 0.42013 0.42519 0.43388 0.44532 + Eigenvalues --- 0.46002 0.46333 0.47546 0.54432 0.55690 + Eigenvalues --- 0.58275 0.63378 0.97359 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 + RFO step: Lambda=-9.74637522D-08. + DIIS inversion failure, remove point 6. + RFO-DIIS uses 5 points instead of 6 + DidBck=F Rises=F RFO-DIIS coefs: 1.24066 -0.25972 -0.02722 0.06151 -0.01524 + RFO-DIIS coefs: 0.00000 + Iteration 1 RMS(Cart)= 0.00045030 RMS(Int)= 0.00000032 + Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000026 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66631 0.00002 0.00002 0.00002 0.00004 2.66635 + R2 2.08142 -0.00000 -0.00001 0.00000 -0.00001 2.08141 + R3 2.06905 -0.00000 -0.00001 0.00000 -0.00001 2.06904 + R4 2.08141 -0.00000 -0.00000 0.00000 0.00000 2.08141 + R5 2.54790 0.00001 -0.00003 0.00002 -0.00001 2.54789 + R6 2.63854 -0.00000 -0.00001 0.00003 0.00002 2.63856 + R7 2.63232 -0.00000 -0.00005 0.00002 -0.00003 2.63228 + R8 2.63348 0.00000 -0.00001 -0.00001 -0.00001 2.63346 + R9 2.05215 0.00000 -0.00000 0.00000 0.00000 2.05216 + R10 2.73333 -0.00002 0.00003 -0.00004 -0.00001 2.73332 + R11 2.53915 0.00001 0.00001 -0.00003 -0.00002 2.53913 + R12 2.07815 0.00000 -0.00001 0.00000 -0.00001 2.07814 + R13 2.07815 0.00000 -0.00000 0.00002 0.00002 2.07816 + R14 2.06771 -0.00000 -0.00002 0.00001 -0.00001 2.06770 + R15 2.60047 -0.00002 -0.00001 -0.00002 -0.00003 2.60043 + R16 2.05708 0.00001 -0.00001 0.00003 0.00002 2.05711 + R17 2.78824 -0.00004 -0.00001 -0.00015 -0.00016 2.78808 + R18 2.73661 0.00002 0.00014 -0.00006 0.00009 2.73670 + R19 2.56244 0.00000 0.00003 -0.00001 0.00002 2.56246 + R20 2.33742 0.00002 0.00007 -0.00002 0.00005 2.33747 + R21 1.90842 -0.00000 -0.00003 0.00001 -0.00002 1.90840 + R22 1.90654 0.00000 -0.00003 0.00003 -0.00000 1.90654 + R23 2.05188 -0.00000 -0.00002 0.00002 -0.00000 2.05188 + A1 1.94386 0.00001 -0.00006 0.00008 0.00002 1.94388 + A2 1.85702 -0.00000 -0.00001 -0.00001 -0.00002 1.85700 + A3 1.94395 -0.00001 -0.00000 -0.00007 -0.00007 1.94388 + A4 1.90466 -0.00000 0.00004 -0.00002 0.00001 1.90467 + A5 1.90850 0.00000 0.00000 0.00001 0.00001 1.90852 + A6 1.90463 0.00001 0.00003 0.00002 0.00005 1.90467 + A7 2.06733 0.00001 -0.00006 0.00003 -0.00003 2.06730 + A8 2.00621 -0.00000 -0.00000 0.00001 0.00001 2.00622 + A9 2.16361 0.00001 -0.00003 0.00003 0.00000 2.16361 + A10 2.11337 -0.00000 0.00003 -0.00004 -0.00002 2.11336 + A11 2.08054 0.00000 -0.00001 0.00000 -0.00000 2.08054 + A12 2.15268 -0.00000 0.00005 -0.00005 0.00000 2.15268 + A13 2.04996 -0.00000 -0.00005 0.00005 -0.00000 2.04996 + A14 2.05297 -0.00002 -0.00014 0.00005 -0.00009 2.05288 + A15 2.10806 0.00000 -0.00000 0.00004 0.00004 2.10810 + A16 2.12215 0.00001 0.00015 -0.00009 0.00005 2.12221 + A17 1.92038 -0.00000 -0.00011 0.00001 -0.00010 1.92028 + A18 1.92036 -0.00000 -0.00007 0.00006 -0.00001 1.92035 + A19 1.91324 -0.00001 0.00003 -0.00007 -0.00003 1.91320 + A20 1.89442 0.00000 0.00001 0.00001 0.00003 1.89444 + A21 1.90760 0.00001 0.00009 -0.00002 0.00008 1.90768 + A22 1.90765 0.00000 0.00005 -0.00001 0.00004 1.90769 + A23 2.13295 -0.00001 0.00004 -0.00007 -0.00002 2.13293 + A24 2.04327 -0.00000 -0.00008 0.00005 -0.00003 2.04324 + A25 2.10697 0.00001 0.00004 0.00001 0.00005 2.10702 + A26 2.03663 -0.00000 -0.00003 -0.00000 -0.00003 2.03661 + A27 2.07550 0.00001 -0.00007 0.00007 0.00000 2.07550 + A28 2.17105 -0.00000 0.00009 -0.00007 0.00003 2.17108 + A29 2.03487 -0.00000 0.00013 -0.00009 0.00004 2.03491 + A30 2.13972 -0.00003 0.00001 -0.00014 -0.00013 2.13960 + A31 2.10859 0.00003 -0.00014 0.00023 0.00009 2.10868 + A32 2.06916 -0.00000 0.00010 -0.00007 0.00002 2.06919 + A33 2.15758 -0.00000 -0.00014 0.00008 -0.00006 2.15752 + A34 2.05640 0.00000 0.00006 -0.00001 0.00005 2.05644 + A35 2.05595 -0.00000 0.00001 -0.00000 0.00000 2.05595 + A36 2.10171 0.00001 0.00001 0.00003 0.00004 2.10176 + A37 2.12552 -0.00001 -0.00002 -0.00003 -0.00004 2.12548 + D1 1.06835 -0.00000 -0.00038 0.00006 -0.00032 1.06803 + D2 -3.14108 -0.00000 -0.00037 0.00007 -0.00031 -3.14139 + D3 -1.06733 -0.00000 -0.00034 0.00004 -0.00030 -1.06763 + D4 3.14143 -0.00000 0.00003 0.00007 0.00010 3.14154 + D5 -0.00021 0.00000 -0.00003 0.00011 0.00008 -0.00013 + D6 3.14096 0.00000 0.00010 0.00011 0.00021 3.14117 + D7 0.00108 -0.00001 -0.00038 -0.00022 -0.00060 0.00048 + D8 -0.00058 0.00000 0.00016 0.00007 0.00023 -0.00035 + D9 -3.14046 -0.00001 -0.00032 -0.00026 -0.00058 -3.14104 + D10 -3.14133 -0.00000 -0.00016 0.00003 -0.00013 -3.14146 + D11 -0.00088 0.00001 0.00029 0.00015 0.00044 -0.00044 + D12 0.00021 -0.00000 -0.00022 0.00007 -0.00015 0.00006 + D13 3.14066 0.00001 0.00022 0.00019 0.00042 3.14107 + D14 -3.14094 -0.00001 0.00025 -0.00017 0.00008 -3.14086 + D15 0.00053 -0.00000 -0.00002 -0.00012 -0.00015 0.00039 + D16 -0.00096 0.00001 0.00070 0.00014 0.00084 -0.00012 + D17 3.14051 0.00001 0.00043 0.00019 0.00062 3.14113 + D18 -1.04314 0.00000 0.00081 -0.00006 0.00075 -1.04239 + D19 1.04337 0.00000 0.00071 0.00000 0.00071 1.04408 + D20 -3.14145 0.00000 0.00074 -0.00001 0.00073 -3.14072 + D21 2.09857 0.00000 0.00108 -0.00011 0.00097 2.09955 + D22 -2.09811 -0.00000 0.00098 -0.00004 0.00094 -2.09717 + D23 0.00026 -0.00000 0.00101 -0.00005 0.00096 0.00122 + D24 -0.00011 -0.00000 -0.00004 0.00003 -0.00001 -0.00012 + D25 3.14143 0.00000 0.00006 -0.00002 0.00004 3.14147 + D26 3.14136 0.00000 -0.00032 0.00007 -0.00025 3.14112 + D27 -0.00029 0.00000 -0.00022 0.00003 -0.00019 -0.00048 + D28 3.14128 0.00000 -0.00016 0.00024 0.00008 3.14136 + D29 -0.00027 0.00000 -0.00003 0.00012 0.00009 -0.00018 + D30 -0.00026 0.00000 -0.00026 0.00028 0.00003 -0.00023 + D31 3.14138 0.00000 -0.00013 0.00016 0.00003 3.14141 + D32 -3.14085 -0.00000 0.00005 -0.00022 -0.00017 -3.14102 + D33 0.00164 -0.00000 0.00016 -0.00037 -0.00022 0.00142 + D34 0.00070 -0.00000 -0.00008 -0.00010 -0.00018 0.00052 + D35 -3.14000 -0.00000 0.00002 -0.00025 -0.00023 -3.14022 + D36 0.00021 -0.00000 0.00016 -0.00016 -0.00001 0.00021 + D37 -3.14022 -0.00001 -0.00029 -0.00029 -0.00058 -3.14080 + D38 -3.14133 -0.00000 0.00029 -0.00029 0.00000 -3.14133 + D39 0.00142 -0.00001 -0.00016 -0.00041 -0.00057 0.00085 + D40 3.13787 0.00001 0.00068 0.00015 0.00083 3.13871 + D41 0.00703 -0.00001 -0.00017 -0.00052 -0.00069 0.00634 + D42 -0.00460 0.00002 0.00058 0.00030 0.00088 -0.00372 + D43 -3.13544 -0.00001 -0.00027 -0.00038 -0.00064 -3.13608 + Item Value Threshold Converged? + Maximum Force 0.000035 0.000450 YES + RMS Force 0.000009 0.000300 YES + Maximum Displacement 0.002081 0.001800 NO + RMS Displacement 0.000450 0.001200 YES + Predicted change in Energy=-4.826812D-08 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.174913 -2.383978 -0.879297 + 2 8 0 -2.234614 -0.975033 -0.925653 + 3 6 0 -1.161208 -0.272701 -0.510446 + 4 6 0 -1.299283 1.114573 -0.587671 + 5 7 0 -0.242689 1.926815 -0.180360 + 6 6 0 -0.422972 3.358885 -0.274088 + 7 6 0 0.898923 1.389817 0.281975 + 8 6 0 1.083809 0.029520 0.377027 + 9 6 0 2.385061 -0.427348 0.901221 + 10 7 0 2.565391 -1.768137 0.993403 + 11 8 0 3.277472 0.357195 1.244880 + 12 6 0 0.012198 -0.853309 -0.034733 + 13 1 0 -2.030926 -2.746023 0.150921 + 14 1 0 -3.136888 -2.746672 -1.255915 + 15 1 0 -1.367023 -2.772826 -1.519035 + 16 1 0 -2.196805 1.605685 -0.951759 + 17 1 0 -0.620163 3.646115 -1.317142 + 18 1 0 -1.278034 3.672000 0.342518 + 19 1 0 0.480748 3.866635 0.076205 + 20 1 0 1.684675 2.080277 0.583391 + 21 1 0 3.446365 -2.113616 1.346091 + 22 1 0 1.868923 -2.445417 0.721201 + 23 1 0 0.107751 -1.933459 0.021166 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410971 0.000000 + 3 C 2.370893 1.348283 0.000000 + 4 C 3.618236 2.314202 1.396266 0.000000 + 5 N 4.775452 3.597771 2.406347 1.393568 0.000000 + 6 C 6.034571 4.742302 3.713392 2.429649 1.446413 + 7 C 5.003853 4.107303 2.763338 2.379949 1.343651 + 8 C 4.245302 3.703786 2.432909 2.790540 2.381177 + 9 C 5.271812 4.997882 3.820045 4.262478 3.690118 + 10 N 5.133881 5.229898 4.287823 5.074004 4.787034 + 11 O 6.461784 6.071997 4.814543 4.987841 4.109325 + 12 C 2.799945 2.420067 1.392943 2.428639 2.795580 + 13 H 1.101434 2.082524 2.703911 3.998127 5.014275 + 14 H 1.094890 2.015410 3.252625 4.328112 5.601312 + 15 H 1.101433 2.082517 2.703745 3.997987 5.014260 + 16 H 3.990380 2.581127 2.189875 1.085954 2.125266 + 17 H 6.242673 4.910675 4.037401 2.720668 2.095412 + 18 H 6.242763 4.911031 4.037557 2.721422 2.095474 + 19 H 6.858256 5.640803 4.491579 3.344113 2.086166 + 20 H 6.079921 5.193550 3.851238 3.347832 2.078845 + 21 H 6.051794 6.223401 5.297681 6.056552 5.680163 + 22 H 4.349480 4.659740 3.926747 4.942086 4.938434 + 23 H 2.494865 2.702170 2.156614 3.411881 3.881384 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.435947 0.000000 + 8 C 3.712008 1.376090 0.000000 + 9 C 4.858185 2.427789 1.475387 0.000000 + 10 N 6.068212 3.640867 2.409683 1.355998 0.000000 + 11 O 5.001069 2.766043 2.381743 1.236934 2.255512 + 12 C 4.241372 2.432734 1.448200 2.586103 2.900477 + 13 H 6.327404 5.070144 4.178078 5.043822 4.774114 + 14 H 6.753307 5.980252 5.309240 6.365880 6.207491 + 15 H 6.327638 5.070083 4.177891 5.043515 4.773428 + 16 H 2.584461 3.339496 3.874584 5.344180 6.151816 + 17 H 1.099704 3.155262 4.342060 5.526808 6.693317 + 18 H 1.099717 3.154547 4.341331 5.525855 6.692582 + 19 H 1.094177 2.520286 3.895848 4.769209 6.077635 + 20 H 2.610035 1.088574 2.146911 2.622925 3.969138 + 21 H 6.895289 4.460476 3.333735 2.041513 1.009882 + 22 H 6.319280 3.980306 2.619193 2.090791 1.008895 + 23 H 5.327077 3.426097 2.220949 2.868625 2.648126 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.710087 0.000000 + 13 H 6.245462 2.791270 0.000000 + 14 H 7.551952 3.872061 1.789509 0.000000 + 15 H 6.245606 2.791048 1.797286 1.789508 0.000000 + 16 H 6.029235 3.430348 4.492302 4.463102 4.492404 + 17 H 5.707233 4.721151 6.708568 6.870617 6.465397 + 18 H 5.705684 4.720746 6.464872 6.870930 6.708881 + 19 H 4.637202 4.744441 7.073990 7.654911 7.074001 + 20 H 2.437946 3.432955 6.106217 7.066113 6.106198 + 21 H 2.478644 3.910058 5.641727 7.107068 5.640231 + 22 H 3.180076 2.560014 3.952772 5.390537 3.949329 + 23 H 4.097768 1.085809 2.291513 3.580493 2.291662 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.604354 0.000000 + 18 H 2.605562 1.785480 0.000000 + 19 H 3.652109 1.789427 1.789447 0.000000 + 20 H 4.200930 3.372855 3.371832 2.213088 0.000000 + 21 H 7.138536 7.536840 7.536608 6.794917 4.612374 + 22 H 5.978325 6.888915 6.889814 6.495002 4.531538 + 23 H 4.333948 5.783820 5.783152 5.812336 4.348892 + 21 22 23 + 21 H 0.000000 + 22 H 1.728844 0.000000 + 23 H 3.596419 1.963129 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.745521 -2.240871 -0.000593 + 2 8 0 2.693557 -0.830858 -0.000126 + 3 6 0 1.485226 -0.232690 0.000114 + 4 6 0 1.519079 1.163166 0.000645 + 5 7 0 0.319520 1.872456 0.000410 + 6 6 0 0.394564 3.316921 0.000039 + 7 6 0 -0.859963 1.228859 0.000131 + 8 6 0 -0.946085 -0.144533 -0.000076 + 9 6 0 -2.303170 -0.723399 -0.000066 + 10 7 0 -2.385741 -2.076881 0.000428 + 11 8 0 -3.324886 -0.026188 -0.001366 + 12 6 0 0.275236 -0.922773 -0.000221 + 13 1 0 2.266396 -2.659968 -0.899456 + 14 1 0 3.806546 -2.511075 -0.000506 + 15 1 0 2.266098 -2.660565 0.897830 + 16 1 0 2.440518 1.737836 0.000422 + 17 1 0 0.934270 3.666169 0.892279 + 18 1 0 0.932838 3.665864 -0.893201 + 19 1 0 -0.615646 3.737275 0.000789 + 20 1 0 -1.759108 1.842480 0.000077 + 21 1 0 -3.300518 -2.504708 0.003009 + 22 1 0 -1.581162 -2.685559 0.006107 + 23 1 0 0.261501 -2.008494 -0.001119 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1140396 0.7685491 0.4574591 + Basis read from rwf: (5D, 7F) + Pseudo-potential data read from rwf file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.0647889274 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.0440567425 Hartrees. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : On-the-fly selection. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.0451374267 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.32D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 0.000000 -0.000000 + Rot= 1.000000 0.000001 -0.000005 -0.000031 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10558128. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1333. + Iteration 1 A*A^-1 deviation from orthogonality is 4.99D-15 for 826 225. + Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1333. + Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 923 61. + Error on total polarization charges = 0.03308 + SCF Done: E(UPBE1PBE) = -570.403946644 A.U. after 10 cycles + NFock= 10 Conv=0.75D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7671, after 0.7501 + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000010761 0.000002202 -0.000006042 + 2 8 -0.000013311 0.000009123 -0.000007746 + 3 6 0.000002881 0.000019070 0.000001990 + 4 6 -0.000001190 -0.000001616 0.000018545 + 5 7 -0.000005266 0.000014863 -0.000000456 + 6 6 0.000016728 -0.000012631 0.000000456 + 7 6 0.000016891 -0.000005357 0.000003912 + 8 6 -0.000013801 -0.000003091 -0.000018962 + 9 6 0.000005098 -0.000025764 0.000034838 + 10 7 0.000001973 0.000006497 -0.000035052 + 11 8 0.000005496 -0.000021669 -0.000003474 + 12 6 0.000002544 -0.000001275 0.000008129 + 13 1 -0.000012048 0.000007802 -0.000005626 + 14 1 -0.000011121 0.000013596 -0.000003726 + 15 1 -0.000011824 0.000006794 -0.000004462 + 16 1 0.000007506 0.000010035 -0.000005015 + 17 1 0.000014211 0.000009786 0.000004718 + 18 1 0.000013765 0.000006627 0.000004034 + 19 1 0.000013746 -0.000000068 0.000006761 + 20 1 0.000004637 -0.000008970 0.000002468 + 21 1 -0.000008278 -0.000016071 0.000006276 + 22 1 -0.000018576 -0.000011396 0.000008042 + 23 1 0.000000703 0.000001516 -0.000009607 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035052 RMS 0.000011674 + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Using GEDIIS/GDIIS optimizer. + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + Internal Forces: Max 0.000020137 RMS 0.000005405 + Search for a local minimum. + Step number 20 out of a maximum of 113 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Mixed Optimization -- En-DIIS/RFO-DIIS + Swapping is turned off. + Update second derivatives using D2CorX and points 13 12 14 15 16 + 17 18 19 20 + DE= -1.73D-07 DEPred=-4.83D-08 R= 3.58D+00 + Trust test= 3.58D+00 RLast= 3.23D-03 DXMaxT set to 7.61D-01 + ITU= 0 0 1 1 1 1 1 -1 1 1 -1 1 1 1 1 -1 1 1 1 0 + Eigenvalues --- 0.00144 0.00591 0.00685 0.00904 0.01464 + Eigenvalues --- 0.01706 0.02104 0.02120 0.02186 0.02228 + Eigenvalues --- 0.02319 0.02382 0.02425 0.02540 0.02695 + Eigenvalues --- 0.05478 0.07687 0.07733 0.10085 0.10610 + Eigenvalues --- 0.14176 0.15094 0.15942 0.15996 0.16000 + Eigenvalues --- 0.16027 0.16107 0.16147 0.16193 0.16253 + Eigenvalues --- 0.16736 0.20316 0.22622 0.23643 0.24942 + Eigenvalues --- 0.25408 0.25853 0.27403 0.29086 0.33559 + Eigenvalues --- 0.34437 0.34552 0.34776 0.35038 0.35073 + Eigenvalues --- 0.35156 0.35398 0.36107 0.36167 0.36972 + Eigenvalues --- 0.37589 0.42010 0.42498 0.43479 0.44549 + Eigenvalues --- 0.46310 0.46811 0.47623 0.54879 0.55690 + Eigenvalues --- 0.58861 0.63706 0.97533 + En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 + RFO step: Lambda=-6.08134824D-08. + DIIS inversion failure, remove point 7. + DIIS inversion failure, remove point 6. + DIIS inversion failure, remove point 5. + RFO-DIIS uses 4 points instead of 7 + DidBck=F Rises=F RFO-DIIS coefs: 1.53931 -0.38823 -0.19975 0.04867 0.00000 + RFO-DIIS coefs: 0.00000 0.00000 + Iteration 1 RMS(Cart)= 0.00032306 RMS(Int)= 0.00000021 + Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000017 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66635 0.00001 0.00004 0.00000 0.00004 2.66638 + R2 2.08141 -0.00000 -0.00001 0.00000 -0.00001 2.08140 + R3 2.06904 0.00000 -0.00001 0.00000 -0.00000 2.06904 + R4 2.08141 -0.00000 -0.00000 -0.00000 -0.00000 2.08140 + R5 2.54789 0.00002 -0.00002 0.00003 0.00001 2.54789 + R6 2.63856 -0.00000 -0.00000 0.00001 0.00000 2.63856 + R7 2.63228 0.00001 -0.00004 0.00003 -0.00001 2.63227 + R8 2.63346 0.00000 -0.00000 -0.00001 -0.00001 2.63345 + R9 2.05216 0.00000 -0.00000 0.00000 0.00000 2.05216 + R10 2.73332 -0.00000 0.00002 -0.00002 -0.00000 2.73332 + R11 2.53913 0.00001 0.00001 0.00000 0.00001 2.53914 + R12 2.07814 0.00000 -0.00001 0.00001 -0.00000 2.07814 + R13 2.07816 0.00000 -0.00000 0.00000 0.00000 2.07817 + R14 2.06770 0.00000 -0.00001 0.00001 -0.00000 2.06769 + R15 2.60043 0.00000 -0.00003 0.00003 -0.00000 2.60043 + R16 2.05711 -0.00000 0.00001 -0.00001 -0.00000 2.05710 + R17 2.78808 0.00002 -0.00008 0.00009 0.00001 2.78808 + R18 2.73670 -0.00001 0.00014 -0.00009 0.00004 2.73675 + R19 2.56246 -0.00002 0.00002 -0.00004 -0.00001 2.56245 + R20 2.33747 -0.00000 0.00006 -0.00004 0.00002 2.33749 + R21 1.90840 0.00000 -0.00003 0.00003 -0.00000 1.90840 + R22 1.90654 0.00000 -0.00002 0.00002 0.00000 1.90654 + R23 2.05188 -0.00000 -0.00002 0.00001 -0.00001 2.05188 + A1 1.94388 -0.00000 -0.00002 0.00001 -0.00001 1.94388 + A2 1.85700 -0.00000 -0.00002 0.00000 -0.00002 1.85698 + A3 1.94388 0.00000 -0.00004 0.00002 -0.00002 1.94385 + A4 1.90467 -0.00000 0.00003 -0.00002 0.00000 1.90467 + A5 1.90852 0.00000 0.00001 0.00000 0.00001 1.90853 + A6 1.90467 -0.00000 0.00005 -0.00002 0.00003 1.90470 + A7 2.06730 0.00001 -0.00005 0.00005 0.00000 2.06731 + A8 2.00622 -0.00001 0.00001 -0.00002 -0.00001 2.00621 + A9 2.16361 0.00001 -0.00002 0.00004 0.00002 2.16363 + A10 2.11336 -0.00000 0.00001 -0.00002 -0.00001 2.11334 + A11 2.08054 0.00000 0.00001 0.00000 0.00001 2.08055 + A12 2.15268 -0.00000 0.00003 -0.00004 -0.00001 2.15268 + A13 2.04996 -0.00000 -0.00003 0.00003 0.00000 2.04996 + A14 2.05288 0.00000 -0.00010 0.00007 -0.00003 2.05286 + A15 2.10810 -0.00000 0.00001 0.00000 0.00001 2.10811 + A16 2.12221 -0.00000 0.00009 -0.00007 0.00002 2.12222 + A17 1.92028 0.00001 -0.00010 0.00010 -0.00001 1.92027 + A18 1.92035 0.00000 -0.00005 0.00005 -0.00000 1.92035 + A19 1.91320 0.00000 0.00001 -0.00001 -0.00000 1.91320 + A20 1.89444 -0.00000 0.00002 -0.00002 -0.00000 1.89444 + A21 1.90768 -0.00000 0.00009 -0.00007 0.00002 1.90770 + A22 1.90769 -0.00000 0.00004 -0.00004 -0.00000 1.90769 + A23 2.13293 -0.00000 0.00001 -0.00002 -0.00000 2.13292 + A24 2.04324 -0.00000 -0.00009 0.00006 -0.00003 2.04321 + A25 2.10702 0.00000 0.00007 -0.00004 0.00003 2.10705 + A26 2.03661 0.00001 -0.00003 0.00006 0.00002 2.03663 + A27 2.07550 0.00000 -0.00003 0.00002 -0.00002 2.07549 + A28 2.17108 -0.00001 0.00006 -0.00007 -0.00001 2.17107 + A29 2.03491 -0.00001 0.00009 -0.00006 0.00003 2.03494 + A30 2.13960 0.00001 -0.00007 0.00005 -0.00001 2.13958 + A31 2.10868 -0.00000 -0.00003 0.00001 -0.00001 2.10866 + A32 2.06919 -0.00000 0.00008 -0.00006 0.00002 2.06921 + A33 2.15752 0.00000 -0.00014 0.00009 -0.00005 2.15747 + A34 2.05644 0.00000 0.00007 -0.00003 0.00003 2.05648 + A35 2.05595 0.00000 -0.00000 0.00002 0.00001 2.05596 + A36 2.10176 0.00000 0.00004 -0.00000 0.00004 2.10180 + A37 2.12548 -0.00001 -0.00004 -0.00001 -0.00005 2.12542 + D1 1.06803 0.00000 -0.00037 0.00013 -0.00023 1.06780 + D2 -3.14139 -0.00000 -0.00036 0.00011 -0.00024 3.14155 + D3 -1.06763 -0.00000 -0.00033 0.00010 -0.00023 -1.06786 + D4 3.14154 -0.00000 -0.00004 0.00005 0.00001 3.14155 + D5 -0.00013 0.00000 -0.00013 0.00018 0.00005 -0.00008 + D6 3.14117 0.00000 0.00015 0.00012 0.00027 3.14144 + D7 0.00048 -0.00000 -0.00045 -0.00001 -0.00046 0.00002 + D8 -0.00035 0.00000 0.00023 0.00000 0.00023 -0.00012 + D9 -3.14104 -0.00000 -0.00037 -0.00013 -0.00050 -3.14154 + D10 -3.14146 -0.00000 -0.00012 -0.00002 -0.00014 3.14158 + D11 -0.00044 0.00000 0.00054 -0.00018 0.00036 -0.00008 + D12 0.00006 0.00000 -0.00021 0.00011 -0.00010 -0.00004 + D13 3.14107 0.00000 0.00045 -0.00005 0.00041 3.14148 + D14 -3.14086 -0.00000 -0.00012 -0.00006 -0.00018 -3.14104 + D15 0.00039 -0.00000 -0.00010 -0.00012 -0.00021 0.00017 + D16 -0.00012 0.00000 0.00044 0.00007 0.00051 0.00040 + D17 3.14113 0.00000 0.00046 0.00001 0.00048 -3.14158 + D18 -1.04239 -0.00000 0.00024 -0.00022 0.00002 -1.04237 + D19 1.04408 0.00000 0.00016 -0.00016 0.00001 1.04409 + D20 -3.14072 -0.00000 0.00018 -0.00018 0.00000 -3.14072 + D21 2.09955 -0.00000 0.00021 -0.00016 0.00006 2.09960 + D22 -2.09717 -0.00000 0.00014 -0.00010 0.00004 -2.09712 + D23 0.00122 -0.00000 0.00016 -0.00012 0.00004 0.00126 + D24 -0.00012 0.00000 -0.00005 0.00011 0.00006 -0.00006 + D25 3.14147 0.00000 0.00005 0.00003 0.00008 3.14155 + D26 3.14112 0.00000 -0.00003 0.00005 0.00002 3.14114 + D27 -0.00048 0.00000 0.00008 -0.00004 0.00004 -0.00044 + D28 3.14136 0.00000 -0.00000 0.00012 0.00012 3.14148 + D29 -0.00018 0.00000 0.00007 0.00001 0.00008 -0.00010 + D30 -0.00023 0.00000 -0.00011 0.00021 0.00010 -0.00013 + D31 3.14141 0.00000 -0.00004 0.00010 0.00006 3.14147 + D32 -3.14102 0.00000 0.00001 -0.00025 -0.00024 -3.14126 + D33 0.00142 -0.00001 0.00004 -0.00041 -0.00037 0.00106 + D34 0.00052 0.00000 -0.00006 -0.00014 -0.00020 0.00032 + D35 -3.14022 -0.00000 -0.00003 -0.00029 -0.00032 -3.14055 + D36 0.00021 -0.00000 0.00006 -0.00012 -0.00006 0.00015 + D37 -3.14080 -0.00001 -0.00061 0.00004 -0.00057 -3.14137 + D38 -3.14133 -0.00000 0.00014 -0.00024 -0.00010 -3.14143 + D39 0.00085 -0.00001 -0.00054 -0.00008 -0.00061 0.00024 + D40 3.13871 0.00000 0.00080 -0.00011 0.00069 3.13940 + D41 0.00634 -0.00001 -0.00029 -0.00056 -0.00085 0.00549 + D42 -0.00372 0.00001 0.00078 0.00004 0.00082 -0.00290 + D43 -3.13608 -0.00001 -0.00031 -0.00041 -0.00072 -3.13681 + Item Value Threshold Converged? + Maximum Force 0.000020 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.001773 0.001800 YES + RMS Displacement 0.000323 0.001200 YES + Predicted change in Energy=-2.959049D-08 + Optimization completed. + -- Stationary point found. + ---------------------------- + ! Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.411 -DE/DX = 0.0 ! + ! R2 R(1,13) 1.1014 -DE/DX = 0.0 ! + ! R3 R(1,14) 1.0949 -DE/DX = 0.0 ! + ! R4 R(1,15) 1.1014 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3483 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! + ! R7 R(3,12) 1.3929 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3936 -DE/DX = 0.0 ! + ! R9 R(4,16) 1.086 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4464 -DE/DX = 0.0 ! + ! R11 R(5,7) 1.3437 -DE/DX = 0.0 ! + ! R12 R(6,17) 1.0997 -DE/DX = 0.0 ! + ! R13 R(6,18) 1.0997 -DE/DX = 0.0 ! + ! R14 R(6,19) 1.0942 -DE/DX = 0.0 ! + ! R15 R(7,8) 1.3761 -DE/DX = 0.0 ! + ! R16 R(7,20) 1.0886 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.4754 -DE/DX = 0.0 ! + ! R18 R(8,12) 1.4482 -DE/DX = 0.0 ! + ! R19 R(9,10) 1.356 -DE/DX = 0.0 ! + ! R20 R(9,11) 1.2369 -DE/DX = 0.0 ! + ! R21 R(10,21) 1.0099 -DE/DX = 0.0 ! + ! R22 R(10,22) 1.0089 -DE/DX = 0.0 ! + ! R23 R(12,23) 1.0858 -DE/DX = 0.0 ! + ! A1 A(2,1,13) 111.3764 -DE/DX = 0.0 ! + ! A2 A(2,1,14) 106.398 -DE/DX = 0.0 ! + ! A3 A(2,1,15) 111.3759 -DE/DX = 0.0 ! + ! A4 A(13,1,14) 109.1297 -DE/DX = 0.0 ! + ! A5 A(13,1,15) 109.35 -DE/DX = 0.0 ! + ! A6 A(14,1,15) 109.1297 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 118.4477 -DE/DX = 0.0 ! + ! A8 A(2,3,4) 114.9478 -DE/DX = 0.0 ! + ! A9 A(2,3,12) 123.9659 -DE/DX = 0.0 ! + ! A10 A(4,3,12) 121.0863 -DE/DX = 0.0 ! + ! A11 A(3,4,5) 119.2062 -DE/DX = 0.0 ! + ! A12 A(3,4,16) 123.3396 -DE/DX = 0.0 ! + ! A13 A(5,4,16) 117.4541 -DE/DX = 0.0 ! + ! A14 A(4,5,6) 117.6215 -DE/DX = 0.0 ! + ! A15 A(4,5,7) 120.785 -DE/DX = 0.0 ! + ! A16 A(6,5,7) 121.5935 -DE/DX = 0.0 ! + ! A17 A(5,6,17) 110.0238 -DE/DX = 0.0 ! + ! A18 A(5,6,18) 110.028 -DE/DX = 0.0 ! + ! A19 A(5,6,19) 109.6185 -DE/DX = 0.0 ! + ! A20 A(17,6,18) 108.5435 -DE/DX = 0.0 ! + ! A21 A(17,6,19) 109.302 -DE/DX = 0.0 ! + ! A22 A(18,6,19) 109.3029 -DE/DX = 0.0 ! + ! A23 A(5,7,8) 122.2077 -DE/DX = 0.0 ! + ! A24 A(5,7,20) 117.069 -DE/DX = 0.0 ! + ! A25 A(8,7,20) 120.7233 -DE/DX = 0.0 ! + ! A26 A(7,8,9) 116.6889 -DE/DX = 0.0 ! + ! A27 A(7,8,12) 118.9175 -DE/DX = 0.0 ! + ! A28 A(9,8,12) 124.3936 -DE/DX = 0.0 ! + ! A29 A(8,9,10) 116.5918 -DE/DX = 0.0 ! + ! A30 A(8,9,11) 122.5899 -DE/DX = 0.0 ! + ! A31 A(10,9,11) 120.8183 -DE/DX = 0.0 ! + ! A32 A(9,10,21) 118.5558 -DE/DX = 0.0 ! + ! A33 A(9,10,22) 123.6167 -DE/DX = 0.0 ! + ! A34 A(21,10,22) 117.8255 -DE/DX = 0.0 ! + ! A35 A(3,12,8) 117.7972 -DE/DX = 0.0 ! + ! A36 A(3,12,23) 120.4218 -DE/DX = 0.0 ! + ! A37 A(8,12,23) 121.7809 -DE/DX = 0.0 ! + ! D1 D(13,1,2,3) 61.1938 -DE/DX = 0.0 ! + ! D2 D(14,1,2,3) 180.0116 -DE/DX = 0.0 ! + ! D3 D(15,1,2,3) -61.1708 -DE/DX = 0.0 ! + ! D4 D(1,2,3,4) 179.9968 -DE/DX = 0.0 ! + ! D5 D(1,2,3,12) -0.0074 -DE/DX = 0.0 ! + ! D6 D(2,3,4,5) 179.9757 -DE/DX = 0.0 ! + ! D7 D(2,3,4,16) 0.0273 -DE/DX = 0.0 ! + ! D8 D(12,3,4,5) -0.0203 -DE/DX = 0.0 ! + ! D9 D(12,3,4,16) -179.9686 -DE/DX = 0.0 ! + ! D10 D(2,3,12,8) 180.0078 -DE/DX = 0.0 ! + ! D11 D(2,3,12,23) -0.0252 -DE/DX = 0.0 ! + ! D12 D(4,3,12,8) 0.0033 -DE/DX = 0.0 ! + ! D13 D(4,3,12,23) 179.9703 -DE/DX = 0.0 ! + ! D14 D(3,4,5,6) -179.9581 -DE/DX = 0.0 ! + ! D15 D(3,4,5,7) 0.0222 -DE/DX = 0.0 ! + ! D16 D(16,4,5,6) -0.0067 -DE/DX = 0.0 ! + ! D17 D(16,4,5,7) -180.0264 -DE/DX = 0.0 ! + ! D18 D(4,5,6,17) -59.7246 -DE/DX = 0.0 ! + ! D19 D(4,5,6,18) 59.8213 -DE/DX = 0.0 ! + ! D20 D(4,5,6,19) -179.9498 -DE/DX = 0.0 ! + ! D21 D(7,5,6,17) 120.2952 -DE/DX = 0.0 ! + ! D22 D(7,5,6,18) -120.1589 -DE/DX = 0.0 ! + ! D23 D(7,5,6,19) 0.07 -DE/DX = 0.0 ! + ! D24 D(4,5,7,8) -0.0068 -DE/DX = 0.0 ! + ! D25 D(4,5,7,20) 179.993 -DE/DX = 0.0 ! + ! D26 D(6,5,7,8) 179.9727 -DE/DX = 0.0 ! + ! D27 D(6,5,7,20) -0.0275 -DE/DX = 0.0 ! + ! D28 D(5,7,8,9) 179.9866 -DE/DX = 0.0 ! + ! D29 D(5,7,8,12) -0.0105 -DE/DX = 0.0 ! + ! D30 D(20,7,8,9) -0.0132 -DE/DX = 0.0 ! + ! D31 D(20,7,8,12) 179.9898 -DE/DX = 0.0 ! + ! D32 D(7,8,9,10) -179.9671 -DE/DX = 0.0 ! + ! D33 D(7,8,9,11) 0.0816 -DE/DX = 0.0 ! + ! D34 D(12,8,9,10) 0.0298 -DE/DX = 0.0 ! + ! D35 D(12,8,9,11) -179.9215 -DE/DX = 0.0 ! + ! D36 D(7,8,12,3) 0.012 -DE/DX = 0.0 ! + ! D37 D(7,8,12,23) -179.9545 -DE/DX = 0.0 ! + ! D38 D(9,8,12,3) -179.9848 -DE/DX = 0.0 ! + ! D39 D(9,8,12,23) 0.0487 -DE/DX = 0.0 ! + ! D40 D(8,9,10,21) 179.8346 -DE/DX = 0.0 ! + ! D41 D(8,9,10,22) 0.3635 -DE/DX = 0.0 ! + ! D42 D(11,9,10,21) -0.2131 -DE/DX = 0.0 ! + ! D43 D(11,9,10,22) -179.6843 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.174913 -2.383978 -0.879297 + 2 8 0 -2.234614 -0.975033 -0.925653 + 3 6 0 -1.161208 -0.272701 -0.510446 + 4 6 0 -1.299283 1.114573 -0.587671 + 5 7 0 -0.242689 1.926815 -0.180360 + 6 6 0 -0.422972 3.358885 -0.274088 + 7 6 0 0.898923 1.389817 0.281975 + 8 6 0 1.083809 0.029520 0.377027 + 9 6 0 2.385061 -0.427348 0.901221 + 10 7 0 2.565391 -1.768137 0.993403 + 11 8 0 3.277472 0.357195 1.244880 + 12 6 0 0.012198 -0.853309 -0.034733 + 13 1 0 -2.030926 -2.746023 0.150921 + 14 1 0 -3.136888 -2.746672 -1.255915 + 15 1 0 -1.367023 -2.772826 -1.519035 + 16 1 0 -2.196805 1.605685 -0.951759 + 17 1 0 -0.620163 3.646115 -1.317142 + 18 1 0 -1.278034 3.672000 0.342518 + 19 1 0 0.480748 3.866635 0.076205 + 20 1 0 1.684675 2.080277 0.583391 + 21 1 0 3.446365 -2.113616 1.346091 + 22 1 0 1.868923 -2.445417 0.721201 + 23 1 0 0.107751 -1.933459 0.021166 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410971 0.000000 + 3 C 2.370893 1.348283 0.000000 + 4 C 3.618236 2.314202 1.396266 0.000000 + 5 N 4.775452 3.597771 2.406347 1.393568 0.000000 + 6 C 6.034571 4.742302 3.713392 2.429649 1.446413 + 7 C 5.003853 4.107303 2.763338 2.379949 1.343651 + 8 C 4.245302 3.703786 2.432909 2.790540 2.381177 + 9 C 5.271812 4.997882 3.820045 4.262478 3.690118 + 10 N 5.133881 5.229898 4.287823 5.074004 4.787034 + 11 O 6.461784 6.071997 4.814543 4.987841 4.109325 + 12 C 2.799945 2.420067 1.392943 2.428639 2.795580 + 13 H 1.101434 2.082524 2.703911 3.998127 5.014275 + 14 H 1.094890 2.015410 3.252625 4.328112 5.601312 + 15 H 1.101433 2.082517 2.703745 3.997987 5.014260 + 16 H 3.990380 2.581127 2.189875 1.085954 2.125266 + 17 H 6.242673 4.910675 4.037401 2.720668 2.095412 + 18 H 6.242763 4.911031 4.037557 2.721422 2.095474 + 19 H 6.858256 5.640803 4.491579 3.344113 2.086166 + 20 H 6.079921 5.193550 3.851238 3.347832 2.078845 + 21 H 6.051794 6.223401 5.297681 6.056552 5.680163 + 22 H 4.349480 4.659740 3.926747 4.942086 4.938434 + 23 H 2.494865 2.702170 2.156614 3.411881 3.881384 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.435947 0.000000 + 8 C 3.712008 1.376090 0.000000 + 9 C 4.858185 2.427789 1.475387 0.000000 + 10 N 6.068212 3.640867 2.409683 1.355998 0.000000 + 11 O 5.001069 2.766043 2.381743 1.236934 2.255512 + 12 C 4.241372 2.432734 1.448200 2.586103 2.900477 + 13 H 6.327404 5.070144 4.178078 5.043822 4.774114 + 14 H 6.753307 5.980252 5.309240 6.365880 6.207491 + 15 H 6.327638 5.070083 4.177891 5.043515 4.773428 + 16 H 2.584461 3.339496 3.874584 5.344180 6.151816 + 17 H 1.099704 3.155262 4.342060 5.526808 6.693317 + 18 H 1.099717 3.154547 4.341331 5.525855 6.692582 + 19 H 1.094177 2.520286 3.895848 4.769209 6.077635 + 20 H 2.610035 1.088574 2.146911 2.622925 3.969138 + 21 H 6.895289 4.460476 3.333735 2.041513 1.009882 + 22 H 6.319280 3.980306 2.619193 2.090791 1.008895 + 23 H 5.327077 3.426097 2.220949 2.868625 2.648126 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.710087 0.000000 + 13 H 6.245462 2.791270 0.000000 + 14 H 7.551952 3.872061 1.789509 0.000000 + 15 H 6.245606 2.791048 1.797286 1.789508 0.000000 + 16 H 6.029235 3.430348 4.492302 4.463102 4.492404 + 17 H 5.707233 4.721151 6.708568 6.870617 6.465397 + 18 H 5.705684 4.720746 6.464872 6.870930 6.708881 + 19 H 4.637202 4.744441 7.073990 7.654911 7.074001 + 20 H 2.437946 3.432955 6.106217 7.066113 6.106198 + 21 H 2.478644 3.910058 5.641727 7.107068 5.640231 + 22 H 3.180076 2.560014 3.952772 5.390537 3.949329 + 23 H 4.097768 1.085809 2.291513 3.580493 2.291662 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.604354 0.000000 + 18 H 2.605562 1.785480 0.000000 + 19 H 3.652109 1.789427 1.789447 0.000000 + 20 H 4.200930 3.372855 3.371832 2.213088 0.000000 + 21 H 7.138536 7.536840 7.536608 6.794917 4.612374 + 22 H 5.978325 6.888915 6.889814 6.495002 4.531538 + 23 H 4.333948 5.783820 5.783152 5.812336 4.348892 + 21 22 23 + 21 H 0.000000 + 22 H 1.728844 0.000000 + 23 H 3.596419 1.963129 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.745521 -2.240871 -0.000593 + 2 8 0 2.693557 -0.830858 -0.000126 + 3 6 0 1.485226 -0.232690 0.000114 + 4 6 0 1.519079 1.163166 0.000645 + 5 7 0 0.319520 1.872456 0.000410 + 6 6 0 0.394564 3.316921 0.000039 + 7 6 0 -0.859963 1.228859 0.000131 + 8 6 0 -0.946085 -0.144533 -0.000076 + 9 6 0 -2.303170 -0.723399 -0.000066 + 10 7 0 -2.385741 -2.076881 0.000428 + 11 8 0 -3.324886 -0.026188 -0.001366 + 12 6 0 0.275236 -0.922773 -0.000221 + 13 1 0 2.266396 -2.659968 -0.899456 + 14 1 0 3.806546 -2.511075 -0.000506 + 15 1 0 2.266098 -2.660565 0.897830 + 16 1 0 2.440518 1.737836 0.000422 + 17 1 0 0.934270 3.666169 0.892279 + 18 1 0 0.932838 3.665864 -0.893201 + 19 1 0 -0.615646 3.737275 0.000789 + 20 1 0 -1.759108 1.842480 0.000077 + 21 1 0 -3.300518 -2.504708 0.003009 + 22 1 0 -1.581162 -2.685559 0.006107 + 23 1 0 0.261501 -2.008494 -0.001119 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1140396 0.7685491 0.4574591 + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.25106 -19.16907 -14.46125 -14.40232 -10.32785 + Alpha occ. eigenvalues -- -10.30089 -10.27819 -10.27679 -10.26372 -10.25432 + Alpha occ. eigenvalues -- -10.23902 -10.22926 -1.09255 -1.04135 -1.01008 + Alpha occ. eigenvalues -- -0.90942 -0.83607 -0.79693 -0.73238 -0.72083 + Alpha occ. eigenvalues -- -0.68600 -0.62571 -0.59891 -0.56585 -0.54275 + Alpha occ. eigenvalues -- -0.51738 -0.51236 -0.49256 -0.49137 -0.47542 + Alpha occ. eigenvalues -- -0.46606 -0.44245 -0.43203 -0.42990 -0.40616 + Alpha occ. eigenvalues -- -0.40110 -0.39095 -0.38404 -0.35096 -0.34814 + Alpha occ. eigenvalues -- -0.29965 -0.28022 -0.26835 -0.25820 -0.13377 + Alpha virt. eigenvalues -- -0.02471 0.02638 0.04444 0.04822 0.05137 + Alpha virt. eigenvalues -- 0.06400 0.07585 0.07801 0.08974 0.09533 + Alpha virt. eigenvalues -- 0.09765 0.10894 0.11285 0.11717 0.12772 + Alpha virt. eigenvalues -- 0.13006 0.13920 0.14411 0.15272 0.15547 + Alpha virt. eigenvalues -- 0.16389 0.17601 0.17900 0.19079 0.19118 + Alpha virt. eigenvalues -- 0.19597 0.19764 0.20052 0.21424 0.21441 + Alpha virt. eigenvalues -- 0.22260 0.23038 0.23314 0.24148 0.25123 + Alpha virt. eigenvalues -- 0.25909 0.27059 0.27155 0.28052 0.28408 + Alpha virt. eigenvalues -- 0.28850 0.29569 0.29915 0.30760 0.31104 + Alpha virt. eigenvalues -- 0.31527 0.32833 0.33226 0.33558 0.34167 + Alpha virt. eigenvalues -- 0.35140 0.35816 0.35974 0.35979 0.36549 + Alpha virt. eigenvalues -- 0.36646 0.37392 0.37592 0.38177 0.38435 + Alpha virt. eigenvalues -- 0.38624 0.39341 0.39525 0.39900 0.40421 + Alpha virt. eigenvalues -- 0.40926 0.41713 0.42167 0.42377 0.43016 + Alpha virt. eigenvalues -- 0.43988 0.44054 0.45098 0.45435 0.45741 + Alpha virt. eigenvalues -- 0.46582 0.47812 0.47881 0.48872 0.48973 + Alpha virt. eigenvalues -- 0.49148 0.49458 0.50227 0.50709 0.50721 + Alpha virt. eigenvalues -- 0.51319 0.51475 0.52085 0.53260 0.53487 + Alpha virt. eigenvalues -- 0.54065 0.54533 0.55748 0.56148 0.56261 + Alpha virt. eigenvalues -- 0.58170 0.58206 0.58233 0.60094 0.61150 + Alpha virt. eigenvalues -- 0.61425 0.63179 0.63184 0.63566 0.65048 + Alpha virt. eigenvalues -- 0.65691 0.65767 0.67162 0.68315 0.69173 + Alpha virt. eigenvalues -- 0.70117 0.70321 0.70366 0.70559 0.72292 + Alpha virt. eigenvalues -- 0.72417 0.73320 0.73487 0.74825 0.74859 + Alpha virt. eigenvalues -- 0.75722 0.75899 0.76908 0.78320 0.78994 + Alpha virt. eigenvalues -- 0.81006 0.81207 0.82930 0.83052 0.84341 + Alpha virt. eigenvalues -- 0.84373 0.85646 0.86459 0.89461 0.90479 + Alpha virt. eigenvalues -- 0.91475 0.93867 0.94673 0.96435 0.96984 + Alpha virt. eigenvalues -- 0.98627 0.99665 1.00653 1.02362 1.02932 + Alpha virt. eigenvalues -- 1.03349 1.03726 1.05340 1.05817 1.06262 + Alpha virt. eigenvalues -- 1.07311 1.09299 1.09466 1.11972 1.12621 + Alpha virt. eigenvalues -- 1.13798 1.14647 1.14901 1.19189 1.20453 + Alpha virt. eigenvalues -- 1.20844 1.23057 1.24473 1.24643 1.27568 + Alpha virt. eigenvalues -- 1.28887 1.31123 1.31756 1.33937 1.35172 + Alpha virt. eigenvalues -- 1.37276 1.37913 1.37958 1.39440 1.41195 + Alpha virt. eigenvalues -- 1.44888 1.45364 1.48951 1.50637 1.50746 + Alpha virt. eigenvalues -- 1.53750 1.55116 1.57718 1.58319 1.60203 + Alpha virt. eigenvalues -- 1.61577 1.62729 1.64104 1.64617 1.65497 + Alpha virt. eigenvalues -- 1.65986 1.68622 1.69496 1.69888 1.70956 + Alpha virt. eigenvalues -- 1.71678 1.75532 1.77272 1.78118 1.78340 + Alpha virt. eigenvalues -- 1.79707 1.83079 1.84442 1.84768 1.86923 + Alpha virt. eigenvalues -- 1.89764 1.90041 1.91269 1.93482 1.94269 + Alpha virt. eigenvalues -- 1.95227 1.97214 1.97292 1.99612 2.00037 + Alpha virt. eigenvalues -- 2.00661 2.01725 2.02005 2.04559 2.05595 + Alpha virt. eigenvalues -- 2.06511 2.07075 2.10001 2.10675 2.11520 + Alpha virt. eigenvalues -- 2.11614 2.13434 2.15933 2.18142 2.20476 + Alpha virt. eigenvalues -- 2.22256 2.22595 2.24359 2.25466 2.27575 + Alpha virt. eigenvalues -- 2.28823 2.32013 2.34087 2.35061 2.36973 + Alpha virt. eigenvalues -- 2.40032 2.41041 2.43131 2.43638 2.45800 + Alpha virt. eigenvalues -- 2.48653 2.48827 2.49514 2.51549 2.55964 + Alpha virt. eigenvalues -- 2.58617 2.59209 2.60330 2.64959 2.65996 + Alpha virt. eigenvalues -- 2.71331 2.72116 2.74628 2.75605 2.79360 + Alpha virt. eigenvalues -- 2.80711 2.84826 2.90524 2.93090 2.94734 + Alpha virt. eigenvalues -- 2.95697 2.97361 3.00469 3.02578 3.03517 + Alpha virt. eigenvalues -- 3.06285 3.06963 3.11724 3.14656 3.16889 + Alpha virt. eigenvalues -- 3.18717 3.18881 3.19522 3.21781 3.23792 + Alpha virt. eigenvalues -- 3.28696 3.35097 3.41381 3.50437 3.58850 + Alpha virt. eigenvalues -- 3.66242 3.68998 3.83010 3.88707 + Beta occ. eigenvalues -- -19.25154 -19.16758 -14.45682 -14.40225 -10.32753 + Beta occ. eigenvalues -- -10.30334 -10.27909 -10.27675 -10.26403 -10.24711 + Beta occ. eigenvalues -- -10.23730 -10.22296 -1.09339 -1.03903 -1.00225 + Beta occ. eigenvalues -- -0.90844 -0.83012 -0.79153 -0.72811 -0.71866 + Beta occ. eigenvalues -- -0.67754 -0.62127 -0.59781 -0.56493 -0.54107 + Beta occ. eigenvalues -- -0.51300 -0.51143 -0.48827 -0.48595 -0.46917 + Beta occ. eigenvalues -- -0.46378 -0.44009 -0.42795 -0.42516 -0.40522 + Beta occ. eigenvalues -- -0.39930 -0.38300 -0.38153 -0.34765 -0.34740 + Beta occ. eigenvalues -- -0.27592 -0.26963 -0.26666 -0.23908 + Beta virt. eigenvalues -- -0.03884 -0.01998 0.02785 0.04568 0.04884 + Beta virt. eigenvalues -- 0.06178 0.06501 0.07679 0.07977 0.09101 + Beta virt. eigenvalues -- 0.09858 0.09867 0.11012 0.11420 0.11795 + Beta virt. eigenvalues -- 0.13147 0.13398 0.14279 0.14598 0.15608 + Beta virt. eigenvalues -- 0.16378 0.16485 0.17898 0.17996 0.19207 + Beta virt. eigenvalues -- 0.19696 0.19978 0.20001 0.20270 0.21482 + Beta virt. eigenvalues -- 0.21676 0.22371 0.23298 0.23692 0.24406 + Beta virt. eigenvalues -- 0.25344 0.26003 0.27252 0.27547 0.28348 + Beta virt. eigenvalues -- 0.28661 0.29076 0.29749 0.30309 0.31078 + Beta virt. eigenvalues -- 0.31381 0.31714 0.32943 0.33376 0.33940 + Beta virt. eigenvalues -- 0.34360 0.35441 0.35982 0.36124 0.36256 + Beta virt. eigenvalues -- 0.36730 0.36868 0.37513 0.37809 0.38417 + Beta virt. eigenvalues -- 0.38572 0.38765 0.39522 0.39848 0.40128 + Beta virt. eigenvalues -- 0.40579 0.41277 0.41877 0.42432 0.42590 + Beta virt. eigenvalues -- 0.43201 0.44125 0.44290 0.45293 0.45641 + Beta virt. eigenvalues -- 0.45933 0.46905 0.47887 0.48142 0.49111 + Beta virt. eigenvalues -- 0.49298 0.49348 0.49635 0.50321 0.50891 + Beta virt. eigenvalues -- 0.50990 0.51437 0.52034 0.52220 0.53425 + Beta virt. eigenvalues -- 0.53814 0.54222 0.54724 0.55894 0.56319 + Beta virt. eigenvalues -- 0.56356 0.58282 0.58370 0.58540 0.60252 + Beta virt. eigenvalues -- 0.61434 0.61621 0.63316 0.63416 0.63700 + Beta virt. eigenvalues -- 0.65189 0.65810 0.66092 0.67440 0.68509 + Beta virt. eigenvalues -- 0.69388 0.70261 0.70470 0.70572 0.70913 + Beta virt. eigenvalues -- 0.72583 0.72596 0.73560 0.73602 0.74997 + Beta virt. eigenvalues -- 0.75230 0.76029 0.76192 0.77058 0.78385 + Beta virt. eigenvalues -- 0.79113 0.81265 0.81383 0.83034 0.83807 + Beta virt. eigenvalues -- 0.84558 0.84705 0.85732 0.86609 0.89595 + Beta virt. eigenvalues -- 0.90602 0.91737 0.93992 0.94810 0.96558 + Beta virt. eigenvalues -- 0.97079 0.98838 0.99956 1.00816 1.02477 + Beta virt. eigenvalues -- 1.03436 1.03900 1.04292 1.05501 1.06262 + Beta virt. eigenvalues -- 1.06313 1.07548 1.09545 1.10107 1.12815 + Beta virt. eigenvalues -- 1.12909 1.13904 1.15163 1.15701 1.19361 + Beta virt. eigenvalues -- 1.20932 1.20994 1.23244 1.24641 1.24788 + Beta virt. eigenvalues -- 1.27882 1.29009 1.31474 1.31994 1.34296 + Beta virt. eigenvalues -- 1.35476 1.37631 1.38379 1.38709 1.39680 + Beta virt. eigenvalues -- 1.41316 1.45117 1.45686 1.49091 1.50724 + Beta virt. eigenvalues -- 1.50886 1.54198 1.55933 1.57903 1.58847 + Beta virt. eigenvalues -- 1.60699 1.62245 1.62915 1.64288 1.65079 + Beta virt. eigenvalues -- 1.65806 1.66453 1.68777 1.69566 1.70283 + Beta virt. eigenvalues -- 1.71216 1.71947 1.75849 1.77448 1.78431 + Beta virt. eigenvalues -- 1.78529 1.79856 1.83297 1.84713 1.85051 + Beta virt. eigenvalues -- 1.87270 1.89995 1.90154 1.91437 1.93650 + Beta virt. eigenvalues -- 1.94527 1.95464 1.97496 1.97582 1.99826 + Beta virt. eigenvalues -- 2.00229 2.00926 2.01771 2.02163 2.05005 + Beta virt. eigenvalues -- 2.06462 2.06811 2.07272 2.10272 2.10831 + Beta virt. eigenvalues -- 2.11762 2.12075 2.13918 2.16188 2.18497 + Beta virt. eigenvalues -- 2.20691 2.22687 2.22846 2.24873 2.25607 + Beta virt. eigenvalues -- 2.27595 2.28934 2.32231 2.35427 2.35443 + Beta virt. eigenvalues -- 2.37212 2.40936 2.41165 2.43153 2.43789 + Beta virt. eigenvalues -- 2.46522 2.48748 2.48922 2.50487 2.52432 + Beta virt. eigenvalues -- 2.56074 2.58902 2.59332 2.60582 2.65093 + Beta virt. eigenvalues -- 2.66066 2.71564 2.72288 2.75800 2.75983 + Beta virt. eigenvalues -- 2.79486 2.80747 2.85712 2.90849 2.93765 + Beta virt. eigenvalues -- 2.95304 2.96093 2.97329 3.00853 3.02788 + Beta virt. eigenvalues -- 3.03468 3.06447 3.07103 3.11832 3.14866 + Beta virt. eigenvalues -- 3.17224 3.18640 3.19240 3.19842 3.22179 + Beta virt. eigenvalues -- 3.24163 3.28805 3.35150 3.41548 3.50526 + Beta virt. eigenvalues -- 3.58946 3.66291 3.69022 3.83083 3.88831 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.314493 0.100902 -0.007098 0.017868 0.002101 0.000053 + 2 O 0.100902 9.104359 -0.380345 -0.033177 0.034790 0.005179 + 3 C -0.007098 -0.380345 10.225347 -1.326347 0.020212 -0.041373 + 4 C 0.017868 -0.033177 -1.326347 7.594875 -0.022503 -0.160193 + 5 N 0.002101 0.034790 0.020212 -0.022503 8.072772 0.520363 + 6 C 0.000053 0.005179 -0.041373 -0.160193 0.520363 4.453901 + 7 C 0.000459 0.023751 -0.319002 -0.315118 0.178245 -0.170587 + 8 C 0.015788 0.020014 -0.538363 -0.227830 -0.550858 -0.110338 + 9 C -0.002838 -0.026124 0.206140 0.020858 0.036509 0.000288 + 10 N 0.000303 0.003526 0.003877 0.002180 0.003538 -0.000165 + 11 O 0.000088 0.002444 -0.026401 0.006056 0.025672 -0.002945 + 12 C -0.008531 0.214664 -0.597279 -0.249852 0.095304 -0.033585 + 13 H 0.224180 0.070017 -0.005726 0.010191 -0.000428 -0.000038 + 14 H 0.492468 -0.186232 0.040635 -0.002832 -0.000269 0.000031 + 15 H 0.224254 0.070271 -0.006175 0.010226 -0.000424 -0.000038 + 16 H -0.004719 0.029367 -0.626646 0.435813 -0.373462 -0.031751 + 17 H -0.000005 -0.000275 0.007339 0.037494 0.071399 0.247391 + 18 H -0.000005 -0.000284 0.007377 0.037575 0.071026 0.247269 + 19 H -0.000007 -0.000216 0.008771 0.024382 0.017616 0.257427 + 20 H 0.000103 -0.004058 0.040556 0.080973 -0.247117 0.032927 + 21 H 0.000105 -0.000353 -0.000331 -0.000275 -0.000185 0.000015 + 22 H -0.000661 0.001524 -0.003653 0.000842 0.000648 -0.000023 + 23 H 0.098590 -0.156940 -1.005722 0.050592 -0.030884 0.004708 + 7 8 9 10 11 12 + 1 C 0.000459 0.015788 -0.002838 0.000303 0.000088 -0.008531 + 2 O 0.023751 0.020014 -0.026124 0.003526 0.002444 0.214664 + 3 C -0.319002 -0.538363 0.206140 0.003877 -0.026401 -0.597279 + 4 C -0.315118 -0.227830 0.020858 0.002180 0.006056 -0.249852 + 5 N 0.178245 -0.550858 0.036509 0.003538 0.025672 0.095304 + 6 C -0.170587 -0.110338 0.000288 -0.000165 -0.002945 -0.033585 + 7 C 7.134145 -0.347525 -0.422040 0.008599 -0.125342 -0.410923 + 8 C -0.347525 10.406591 -1.696259 0.164033 -0.040345 0.269552 + 9 C -0.422040 -1.696259 7.296467 -0.116522 0.117134 -0.418366 + 10 N 0.008599 0.164033 -0.116522 6.139828 0.049855 0.027719 + 11 O -0.125342 -0.040345 0.117134 0.049855 8.684969 0.007857 + 12 C -0.410923 0.269552 -0.418366 0.027719 0.007857 7.748749 + 13 H -0.000783 0.001966 -0.000135 -0.000043 -0.000038 -0.017832 + 14 H 0.000013 0.000119 0.000300 -0.000022 -0.000010 0.039004 + 15 H -0.000774 0.001900 -0.000135 -0.000061 -0.000037 -0.017199 + 16 H 0.084608 0.137593 -0.000345 -0.000103 -0.000844 0.045743 + 17 H -0.010129 -0.000477 0.000650 -0.000011 0.000003 -0.001876 + 18 H -0.009962 -0.000444 0.000654 -0.000011 0.000002 -0.001866 + 19 H 0.064606 0.021328 -0.001285 0.000033 0.001011 0.001325 + 20 H -0.233483 -0.188392 0.049648 0.001324 0.097147 0.046346 + 21 H 0.001094 0.048952 -0.183489 0.526711 0.002289 0.037634 + 22 H -0.014923 -0.117517 0.224978 0.228489 -0.025537 -0.021396 + 23 H 0.205001 -0.135971 -0.020639 -0.040341 -0.020979 -0.990983 + 13 14 15 16 17 18 + 1 C 0.224180 0.492468 0.224254 -0.004719 -0.000005 -0.000005 + 2 O 0.070017 -0.186232 0.070271 0.029367 -0.000275 -0.000284 + 3 C -0.005726 0.040635 -0.006175 -0.626646 0.007339 0.007377 + 4 C 0.010191 -0.002832 0.010226 0.435813 0.037494 0.037575 + 5 N -0.000428 -0.000269 -0.000424 -0.373462 0.071399 0.071026 + 6 C -0.000038 0.000031 -0.000038 -0.031751 0.247391 0.247269 + 7 C -0.000783 0.000013 -0.000774 0.084608 -0.010129 -0.009962 + 8 C 0.001966 0.000119 0.001900 0.137593 -0.000477 -0.000444 + 9 C -0.000135 0.000300 -0.000135 -0.000345 0.000650 0.000654 + 10 N -0.000043 -0.000022 -0.000061 -0.000103 -0.000011 -0.000011 + 11 O -0.000038 -0.000010 -0.000037 -0.000844 0.000003 0.000002 + 12 C -0.017832 0.039004 -0.017199 0.045743 -0.001876 -0.001866 + 13 H 0.539836 -0.137491 0.000186 0.001863 -0.000002 -0.000002 + 14 H -0.137491 1.373531 -0.137640 -0.001767 0.000002 0.000002 + 15 H 0.000186 -0.137640 0.540924 0.001864 -0.000002 -0.000002 + 16 H 0.001863 -0.001767 0.001864 1.533702 -0.016955 -0.016894 + 17 H -0.000002 0.000002 -0.000002 -0.016955 0.616045 -0.035147 + 18 H -0.000002 0.000002 -0.000002 -0.016894 -0.035147 0.616685 + 19 H 0.000001 0.000000 0.000001 0.014471 -0.031176 -0.031258 + 20 H 0.000031 0.000003 0.000031 0.015660 0.002358 0.002419 + 21 H 0.000028 0.000001 0.000031 0.000001 0.000000 0.000000 + 22 H -0.000999 0.000280 -0.001023 -0.000004 0.000000 0.000000 + 23 H -0.004839 0.059418 -0.005232 0.006814 0.000023 0.000022 + 19 20 21 22 23 + 1 C -0.000007 0.000103 0.000105 -0.000661 0.098590 + 2 O -0.000216 -0.004058 -0.000353 0.001524 -0.156940 + 3 C 0.008771 0.040556 -0.000331 -0.003653 -1.005722 + 4 C 0.024382 0.080973 -0.000275 0.000842 0.050592 + 5 N 0.017616 -0.247117 -0.000185 0.000648 -0.030884 + 6 C 0.257427 0.032927 0.000015 -0.000023 0.004708 + 7 C 0.064606 -0.233483 0.001094 -0.014923 0.205001 + 8 C 0.021328 -0.188392 0.048952 -0.117517 -0.135971 + 9 C -0.001285 0.049648 -0.183489 0.224978 -0.020639 + 10 N 0.000033 0.001324 0.526711 0.228489 -0.040341 + 11 O 0.001011 0.097147 0.002289 -0.025537 -0.020979 + 12 C 0.001325 0.046346 0.037634 -0.021396 -0.990983 + 13 H 0.000001 0.000031 0.000028 -0.000999 -0.004839 + 14 H 0.000000 0.000003 0.000001 0.000280 0.059418 + 15 H 0.000001 0.000031 0.000031 -0.001023 -0.005232 + 16 H 0.014471 0.015660 0.000001 -0.000004 0.006814 + 17 H -0.031176 0.002358 0.000000 0.000000 0.000023 + 18 H -0.031258 0.002419 0.000000 0.000000 0.000022 + 19 H 0.751046 0.008051 0.000002 -0.000003 -0.000160 + 20 H 0.008051 1.208987 -0.000527 0.001992 0.001947 + 21 H 0.000002 -0.000527 1.067285 -0.514256 0.004503 + 22 H -0.000003 0.001992 -0.514256 1.338703 0.010139 + 23 H -0.000160 0.001947 0.004503 0.010139 2.734211 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.001114 -0.000680 -0.003138 0.003684 -0.000494 0.000008 + 2 O -0.000680 -0.005710 -0.012029 0.013114 -0.005374 -0.000041 + 3 C -0.003138 -0.012029 -0.390969 -0.056875 0.050449 0.000119 + 4 C 0.003684 0.013114 -0.056875 0.753036 -0.077540 0.003954 + 5 N -0.000494 -0.005374 0.050449 -0.077540 0.092987 -0.017400 + 6 C 0.000008 -0.000041 0.000119 0.003954 -0.017400 -0.028605 + 7 C -0.000500 -0.003106 0.065079 -0.019060 -0.023593 0.011519 + 8 C -0.000754 0.000964 -0.039922 0.043324 0.013999 0.002006 + 9 C -0.000125 -0.001261 -0.003553 -0.002624 0.001987 -0.000273 + 10 N 0.000016 0.000047 -0.000694 -0.000077 -0.000233 -0.000000 + 11 O 0.000005 0.000124 -0.000553 0.000078 -0.001080 -0.000010 + 12 C 0.000411 0.019811 0.026004 -0.055070 0.017690 -0.000191 + 13 H 0.000130 0.002125 -0.000075 0.000989 0.000061 0.000000 + 14 H 0.001248 -0.001865 0.001989 -0.000458 0.000018 0.000000 + 15 H 0.000082 0.002235 -0.000142 0.001013 0.000061 0.000000 + 16 H 0.000532 0.005213 0.049389 0.040664 0.026473 -0.001515 + 17 H -0.000002 0.000008 -0.000761 0.002442 -0.000888 0.003154 + 18 H -0.000002 0.000008 -0.000757 0.002445 -0.000921 0.003160 + 19 H 0.000001 0.000003 -0.000714 -0.001861 0.007947 0.000772 + 20 H 0.000024 0.000672 -0.013516 0.000873 0.037800 0.003441 + 21 H -0.000002 -0.000016 0.000074 -0.000002 0.000019 -0.000000 + 22 H 0.000053 0.000051 0.000311 0.000010 0.000085 0.000000 + 23 H -0.000775 -0.015672 0.017465 -0.012938 -0.005155 0.000092 + 7 8 9 10 11 12 + 1 C -0.000500 -0.000754 -0.000125 0.000016 0.000005 0.000411 + 2 O -0.003106 0.000964 -0.001261 0.000047 0.000124 0.019811 + 3 C 0.065079 -0.039922 -0.003553 -0.000694 -0.000553 0.026004 + 4 C -0.019060 0.043324 -0.002624 -0.000077 0.000078 -0.055070 + 5 N -0.023593 0.013999 0.001987 -0.000233 -0.001080 0.017690 + 6 C 0.011519 0.002006 -0.000273 -0.000000 -0.000010 -0.000191 + 7 C -0.109498 -0.004707 0.001616 -0.000792 -0.005287 0.007792 + 8 C -0.004707 0.242139 0.029632 -0.002977 -0.008564 -0.073199 + 9 C 0.001616 0.029632 0.029754 -0.003100 -0.014850 -0.030603 + 10 N -0.000792 -0.002977 -0.003100 0.004705 0.002417 0.002549 + 11 O -0.005287 -0.008564 -0.014850 0.002417 0.065379 0.002568 + 12 C 0.007792 -0.073199 -0.030603 0.002549 0.002568 0.673248 + 13 H 0.000053 -0.000389 -0.000002 0.000012 0.000001 -0.001236 + 14 H 0.000019 0.000144 0.000016 -0.000001 -0.000001 0.000002 + 15 H 0.000054 -0.000390 -0.000002 0.000011 0.000001 -0.001185 + 16 H -0.003768 -0.012653 -0.000093 0.000009 -0.000023 -0.013546 + 17 H -0.000414 -0.000215 -0.000018 0.000000 0.000014 -0.000070 + 18 H -0.000398 -0.000218 -0.000018 0.000000 0.000014 -0.000070 + 19 H -0.002598 -0.000719 0.000039 0.000001 0.000003 -0.000094 + 20 H 0.018404 -0.003457 -0.008752 0.000420 0.003848 -0.001619 + 21 H -0.000024 0.000741 -0.001256 0.001023 0.001299 0.000049 + 22 H -0.000201 -0.001863 0.001012 0.000700 0.000347 0.002905 + 23 H -0.007657 -0.041254 0.012296 -0.004218 -0.002481 -0.007849 + 13 14 15 16 17 18 + 1 C 0.000130 0.001248 0.000082 0.000532 -0.000002 -0.000002 + 2 O 0.002125 -0.001865 0.002235 0.005213 0.000008 0.000008 + 3 C -0.000075 0.001989 -0.000142 0.049389 -0.000761 -0.000757 + 4 C 0.000989 -0.000458 0.001013 0.040664 0.002442 0.002445 + 5 N 0.000061 0.000018 0.000061 0.026473 -0.000888 -0.000921 + 6 C 0.000000 0.000000 0.000000 -0.001515 0.003154 0.003160 + 7 C 0.000053 0.000019 0.000054 -0.003768 -0.000414 -0.000398 + 8 C -0.000389 0.000144 -0.000390 -0.012653 -0.000215 -0.000218 + 9 C -0.000002 0.000016 -0.000002 -0.000093 -0.000018 -0.000018 + 10 N 0.000012 -0.000001 0.000011 0.000009 0.000000 0.000000 + 11 O 0.000001 -0.000001 0.000001 -0.000023 0.000014 0.000014 + 12 C -0.001236 0.000002 -0.001185 -0.013546 -0.000070 -0.000070 + 13 H 0.002019 -0.000288 -0.002094 -0.000016 -0.000000 -0.000000 + 14 H -0.000288 -0.001182 -0.000349 -0.000165 0.000000 0.000000 + 15 H -0.002094 -0.000349 0.002099 -0.000016 -0.000000 -0.000000 + 16 H -0.000016 -0.000165 -0.000016 -0.158636 0.002968 0.002967 + 17 H -0.000000 0.000000 -0.000000 0.002968 0.008616 0.000008 + 18 H -0.000000 0.000000 -0.000000 0.002967 0.000008 0.008628 + 19 H -0.000000 -0.000000 -0.000000 -0.000677 -0.000853 -0.000823 + 20 H -0.000002 -0.000001 -0.000002 -0.003486 0.000077 0.000064 + 21 H 0.000002 0.000000 0.000002 0.000000 -0.000000 -0.000000 + 22 H 0.000042 -0.000006 0.000040 -0.000007 0.000000 0.000000 + 23 H 0.000508 0.000169 0.000435 -0.000849 0.000023 0.000023 + 19 20 21 22 23 + 1 C 0.000001 0.000024 -0.000002 0.000053 -0.000775 + 2 O 0.000003 0.000672 -0.000016 0.000051 -0.015672 + 3 C -0.000714 -0.013516 0.000074 0.000311 0.017465 + 4 C -0.001861 0.000873 -0.000002 0.000010 -0.012938 + 5 N 0.007947 0.037800 0.000019 0.000085 -0.005155 + 6 C 0.000772 0.003441 -0.000000 0.000000 0.000092 + 7 C -0.002598 0.018404 -0.000024 -0.000201 -0.007657 + 8 C -0.000719 -0.003457 0.000741 -0.001863 -0.041254 + 9 C 0.000039 -0.008752 -0.001256 0.001012 0.012296 + 10 N 0.000001 0.000420 0.001023 0.000700 -0.004218 + 11 O 0.000003 0.003848 0.001299 0.000347 -0.002481 + 12 C -0.000094 -0.001619 0.000049 0.002905 -0.007849 + 13 H -0.000000 -0.000002 0.000002 0.000042 0.000508 + 14 H -0.000000 -0.000001 0.000000 -0.000006 0.000169 + 15 H -0.000000 -0.000002 0.000002 0.000040 0.000435 + 16 H -0.000677 -0.003486 0.000000 -0.000007 -0.000849 + 17 H -0.000853 0.000077 -0.000000 0.000000 0.000023 + 18 H -0.000823 0.000064 -0.000000 0.000000 0.000023 + 19 H -0.000681 -0.001569 -0.000000 -0.000000 0.000017 + 20 H -0.001569 -0.028538 -0.000061 -0.000113 0.000996 + 21 H -0.000000 -0.000061 -0.002252 0.000840 0.000601 + 22 H -0.000000 -0.000113 0.000840 0.000346 -0.001398 + 23 H 0.000017 0.000996 0.000601 -0.001398 -0.012846 + Mulliken charges and spin densities: + 1 2 + 1 C 0.532106 0.000836 + 2 O -0.892805 -0.001380 + 3 C 0.324205 -0.312818 + 4 C 0.008204 0.639121 + 5 N -0.924063 0.116898 + 6 C 0.781487 -0.019808 + 7 C 0.680072 -0.077067 + 8 C -1.133516 0.141667 + 9 C 0.934549 0.009821 + 10 N -0.002735 -0.000182 + 11 O -0.752047 0.043249 + 12 C 0.235794 0.568297 + 13 H 0.320057 0.001841 + 14 H -0.539541 -0.000712 + 15 H 0.319054 0.001854 + 16 H -0.234007 -0.067236 + 17 H 0.113350 0.014090 + 18 H 0.112846 0.014109 + 19 H -0.105967 -0.001808 + 20 H 0.083075 0.005504 + 21 H 0.010763 0.001039 + 22 H -0.107599 0.003153 + 23 H 0.236720 -0.080466 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.631676 0.003818 + 2 O -0.892805 -0.001380 + 3 C 0.324205 -0.312818 + 4 C -0.225803 0.571884 + 5 N -0.924063 0.116898 + 6 C 0.901716 0.006583 + 7 C 0.763147 -0.071563 + 8 C -1.133516 0.141667 + 9 C 0.934549 0.009821 + 10 N -0.099572 0.004009 + 11 O -0.752047 0.043249 + 12 C 0.472514 0.487832 + Electronic spatial extent (au): = 2373.7817 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.2904 Y= -1.0485 Z= 0.0172 Tot= 4.4167 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -86.9157 YY= -40.9749 ZZ= -74.9371 + XY= 3.8564 XZ= -0.0499 YZ= -0.0408 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3065 YY= 26.6343 ZZ= -7.3279 + XY= 3.8564 XZ= -0.0499 YZ= -0.0408 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 66.3117 YYY= -2.7157 ZZZ= 0.0033 XYY= -3.7494 + XXY= -34.2310 XXZ= 0.1235 XZZ= 1.7343 YZZ= 0.6296 + YYZ= 0.1184 XYZ= 0.0949 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1903.3999 YYYY= -1041.7971 ZZZZ= -92.1024 XXXY= 47.9149 + XXXZ= -0.4209 YYYX= 38.9396 YYYZ= -0.3363 ZZZX= -0.0377 + ZZZY= -0.0389 XXYY= -360.1697 XXZZ= -310.2423 YYZZ= -235.5721 + XXYZ= -0.2106 YYXZ= -0.2729 ZZXY= -3.3163 + N-N= 6.960451374267D+02 E-N=-2.720593132942D+03 KE= 5.644983131490D+02 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00018 -0.19835 -0.07078 -0.06616 + 2 O(17) -0.01067 6.46759 2.30780 2.15736 + 3 C(13) -0.05471 -61.50250 -21.94562 -20.51503 + 4 C(13) 0.07789 87.56221 31.24437 29.20761 + 5 N(14) 0.05473 17.68380 6.31002 5.89868 + 6 C(13) -0.01055 -11.86059 -4.23215 -3.95627 + 7 C(13) -0.02094 -23.53991 -8.39963 -7.85207 + 8 C(13) 0.00666 7.48972 2.67252 2.49830 + 9 C(13) -0.00413 -4.63875 -1.65522 -1.54732 + 10 N(14) -0.00146 -0.47171 -0.16832 -0.15734 + 11 O(17) 0.01993 -12.08415 -4.31193 -4.03084 + 12 C(13) 0.06862 77.14695 27.52795 25.73345 + 13 H(1) -0.00010 -0.43910 -0.15668 -0.14647 + 14 H(1) -0.00002 -0.09884 -0.03527 -0.03297 + 15 H(1) -0.00010 -0.43833 -0.15641 -0.14621 + 16 H(1) -0.00833 -37.25497 -13.29350 -12.42692 + 17 H(1) 0.00360 16.07917 5.73745 5.36343 + 18 H(1) 0.00360 16.10142 5.74539 5.37085 + 19 H(1) -0.00000 -0.01643 -0.00586 -0.00548 + 20 H(1) 0.00036 1.61756 0.57719 0.53956 + 21 H(1) -0.00020 -0.90518 -0.32299 -0.30194 + 22 H(1) -0.00011 -0.50168 -0.17901 -0.16734 + 23 H(1) -0.00701 -31.31740 -11.17483 -10.44636 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.001312 -0.003370 0.002058 + 2 Atom 0.043079 0.036069 -0.079148 + 3 Atom 0.058024 0.069125 -0.127149 + 4 Atom -0.260516 -0.265100 0.525617 + 5 Atom -0.236079 -0.233691 0.469770 + 6 Atom -0.003467 0.010824 -0.007358 + 7 Atom 0.025993 0.023659 -0.049652 + 8 Atom -0.067627 -0.076803 0.144430 + 9 Atom -0.010449 -0.021490 0.031939 + 10 Atom -0.003953 -0.004974 0.008927 + 11 Atom -0.103414 -0.105710 0.209124 + 12 Atom -0.229092 -0.221493 0.450585 + 13 Atom 0.001601 0.000803 -0.002403 + 14 Atom 0.001527 -0.000345 -0.001182 + 15 Atom 0.001602 0.000805 -0.002407 + 16 Atom 0.013888 -0.016418 0.002531 + 17 Atom -0.003686 0.007394 -0.003708 + 18 Atom -0.003683 0.007384 -0.003701 + 19 Atom -0.001898 0.005342 -0.003444 + 20 Atom 0.003246 0.002246 -0.005492 + 21 Atom 0.001335 0.000401 -0.001735 + 22 Atom 0.000393 0.002772 -0.003165 + 23 Atom -0.031627 0.029751 0.001876 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.003530 -0.000003 -0.000007 + 2 Atom -0.006013 0.000008 0.000031 + 3 Atom 0.008660 -0.000002 0.000067 + 4 Atom 0.003109 -0.000050 -0.000035 + 5 Atom -0.001953 -0.000107 0.000055 + 6 Atom -0.002387 0.000001 -0.000003 + 7 Atom 0.007327 0.000021 0.000043 + 8 Atom -0.001910 0.000095 -0.000045 + 9 Atom 0.000455 0.000000 0.000073 + 10 Atom 0.003891 -0.000069 0.000134 + 11 Atom 0.000356 -0.000283 0.000354 + 12 Atom 0.000233 -0.000016 -0.000451 + 13 Atom -0.003946 -0.000914 0.001333 + 14 Atom -0.001419 -0.000001 0.000000 + 15 Atom -0.003949 0.000910 -0.001330 + 16 Atom 0.031512 -0.000007 -0.000003 + 17 Atom -0.000074 -0.000146 0.003462 + 18 Atom -0.000079 0.000147 -0.003470 + 19 Atom -0.004460 0.000000 0.000001 + 20 Atom 0.000222 0.000003 0.000001 + 21 Atom 0.002496 -0.000006 0.000000 + 22 Atom 0.003919 0.000003 -0.000016 + 23 Atom 0.001937 -0.000004 0.000016 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0053 -0.706 -0.252 -0.236 0.4729 0.8811 0.0010 + 1 C(13) Bbb 0.0021 0.276 0.099 0.092 -0.0010 -0.0006 1.0000 + Bcc 0.0032 0.430 0.154 0.144 0.8811 -0.4729 0.0006 + + Baa -0.0791 5.727 2.044 1.910 -0.0001 -0.0003 1.0000 + 2 O(17) Bbb 0.0326 -2.360 -0.842 -0.787 0.4982 0.8671 0.0003 + Bcc 0.0465 -3.367 -1.201 -1.123 0.8671 -0.4982 -0.0001 + + Baa -0.1271 -17.062 -6.088 -5.691 0.0000 -0.0003 1.0000 + 3 C(13) Bbb 0.0533 7.151 2.552 2.385 0.8774 -0.4798 -0.0002 + Bcc 0.0739 9.911 3.537 3.306 0.4798 0.8774 0.0003 + + Baa -0.2667 -35.785 -12.769 -11.936 -0.4509 0.8926 0.0000 + 4 C(13) Bbb -0.2589 -34.748 -12.399 -11.591 0.8926 0.4509 0.0001 + Bcc 0.5256 70.533 25.168 23.527 -0.0001 -0.0000 1.0000 + + Baa -0.2372 -9.147 -3.264 -3.051 0.8722 0.4891 0.0001 + 5 N(14) Bbb -0.2326 -8.971 -3.201 -2.992 -0.4891 0.8722 -0.0001 + Bcc 0.4698 18.118 6.465 6.044 -0.0002 0.0001 1.0000 + + Baa -0.0074 -0.987 -0.352 -0.329 -0.0001 0.0002 1.0000 + 6 C(13) Bbb -0.0039 -0.517 -0.185 -0.173 0.9870 0.1605 0.0000 + Bcc 0.0112 1.505 0.537 0.502 -0.1605 0.9870 -0.0002 + + Baa -0.0497 -6.663 -2.377 -2.222 -0.0002 -0.0006 1.0000 + 7 C(13) Bbb 0.0174 2.336 0.833 0.779 -0.6491 0.7607 0.0003 + Bcc 0.0322 4.327 1.544 1.443 0.7607 0.6491 0.0005 + + Baa -0.0772 -10.357 -3.696 -3.455 0.1959 0.9806 0.0001 + 8 C(13) Bbb -0.0672 -9.024 -3.220 -3.010 0.9806 -0.1959 -0.0005 + Bcc 0.1444 19.381 6.916 6.465 0.0004 -0.0002 1.0000 + + Baa -0.0215 -2.886 -1.030 -0.963 -0.0411 0.9992 -0.0014 + 9 C(13) Bbb -0.0104 -1.400 -0.499 -0.467 0.9992 0.0411 -0.0001 + Bcc 0.0319 4.286 1.529 1.430 0.0000 0.0014 1.0000 + + Baa -0.0084 -0.324 -0.115 -0.108 -0.6595 0.7517 -0.0085 + 10 N(14) Bbb -0.0005 -0.021 -0.007 -0.007 0.7517 0.6595 -0.0039 + Bcc 0.0089 0.344 0.123 0.115 -0.0027 0.0089 1.0000 + + Baa -0.1058 7.653 2.731 2.553 -0.1499 0.9887 -0.0012 + 11 O(17) Bbb -0.1034 7.479 2.669 2.495 0.9887 0.1499 0.0007 + Bcc 0.2091 -15.132 -5.400 -5.048 -0.0009 0.0011 1.0000 + + Baa -0.2291 -30.743 -10.970 -10.255 0.9995 -0.0307 0.0000 + 12 C(13) Bbb -0.2215 -29.721 -10.605 -9.914 0.0307 0.9995 0.0007 + Bcc 0.4506 60.464 21.575 20.169 -0.0000 -0.0007 1.0000 + + Baa -0.0031 -1.660 -0.592 -0.554 -0.3949 -0.6270 0.6716 + 13 H(1) Bbb -0.0024 -1.265 -0.452 -0.422 0.5689 0.4071 0.7146 + Bcc 0.0055 2.925 1.044 0.976 0.7214 -0.6642 -0.1959 + + Baa -0.0012 -0.631 -0.225 -0.210 0.0015 0.0024 1.0000 + 14 H(1) Bbb -0.0011 -0.592 -0.211 -0.197 0.4740 0.8805 -0.0029 + Bcc 0.0023 1.222 0.436 0.408 0.8805 -0.4740 -0.0002 + + Baa -0.0031 -1.661 -0.593 -0.554 0.3952 0.6266 0.6717 + 15 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 -0.5685 -0.4074 0.7147 + Bcc 0.0055 2.927 1.044 0.976 0.7215 -0.6643 0.1952 + + Baa -0.0362 -19.331 -6.898 -6.448 -0.5323 0.8466 -0.0000 + 16 H(1) Bbb 0.0025 1.350 0.482 0.450 0.0002 0.0002 1.0000 + Bcc 0.0337 17.981 6.416 5.998 0.8466 0.5323 -0.0002 + + Baa -0.0047 -2.515 -0.897 -0.839 0.1157 -0.2724 0.9552 + 17 H(1) Bbb -0.0037 -1.960 -0.699 -0.654 0.9932 0.0407 -0.1087 + Bcc 0.0084 4.475 1.597 1.493 -0.0092 0.9613 0.2753 + + Baa -0.0047 -2.514 -0.897 -0.839 -0.1154 0.2732 0.9550 + 18 H(1) Bbb -0.0037 -1.958 -0.699 -0.653 0.9933 0.0411 0.1083 + Bcc 0.0084 4.472 1.596 1.492 -0.0096 0.9611 -0.2761 + + Baa -0.0040 -2.146 -0.766 -0.716 0.9028 0.4300 -0.0007 + 19 H(1) Bbb -0.0034 -1.838 -0.656 -0.613 0.0007 0.0003 1.0000 + Bcc 0.0075 3.983 1.421 1.329 -0.4300 0.9028 0.0000 + + Baa -0.0055 -2.930 -1.046 -0.977 -0.0003 -0.0002 1.0000 + 20 H(1) Bbb 0.0022 1.173 0.419 0.391 -0.2076 0.9782 0.0001 + Bcc 0.0033 1.757 0.627 0.586 0.9782 0.2076 0.0003 + + Baa -0.0017 -0.926 -0.330 -0.309 0.0414 -0.0485 0.9980 + 21 H(1) Bbb -0.0017 -0.892 -0.318 -0.298 -0.6375 0.7678 0.0637 + Bcc 0.0034 1.818 0.649 0.606 0.7694 0.6388 -0.0009 + + Baa -0.0032 -1.689 -0.603 -0.563 -0.0136 0.0116 0.9998 + 22 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 0.8032 -0.5955 0.0178 + Bcc 0.0057 3.029 1.081 1.011 0.5956 0.8033 -0.0013 + + Baa -0.0317 -16.907 -6.033 -5.640 0.9995 -0.0315 0.0001 + 23 H(1) Bbb 0.0019 1.001 0.357 0.334 -0.0001 -0.0006 1.0000 + Bcc 0.0298 15.906 5.676 5.306 0.0315 0.9995 0.0006 + + + --------------------------------------------------------------------------------- + + Unable to Open any file for archive entry. + 1\1\GINC-EXP-7-45\FOpt\UPBE1PBE\GenECP\C8H11N2O2(2)\APLATT\11-Feb-2026 + \0\\# pbe1pbe emp=gd3bj genECP scrf=(smd,solvent=DMSO) opt freq\\A1c_r + ad_lowestE_conf_1_opt\\0,2\C,-2.1749127058,-2.383977541,-0.8792965564\ + O,-2.234614052,-0.9750329872,-0.9256534091\C,-1.1612077806,-0.27270125 + 92,-0.5104459504\C,-1.2992834734,1.1145732609,-0.5876714376\N,-0.24268 + 86001,1.9268154466,-0.1803595625\C,-0.422971505,3.3588849723,-0.274087 + 6229\C,0.8989227799,1.389816947,0.2819750921\C,1.0838089344,0.02952028 + 85,0.3770268327\C,2.3850612284,-0.4273479443,0.9012211285\N,2.56539073 + 19,-1.7681366236,0.9934026878\O,3.2774724124,0.3571948258,1.2448800117 + \C,0.0121984555,-0.8533086968,-0.034733051\H,-2.0309257721,-2.74602264 + 79,0.1509210778\H,-3.1368877369,-2.7466720594,-1.255915381\H,-1.367022 + 7175,-2.7728258405,-1.5190349161\H,-2.196805448,1.6056848473,-0.951759 + 467\H,-0.6201625694,3.6461149591,-1.3171421816\H,-1.2780343162,3.67200 + 00822,0.3425184664\H,0.4807477696,3.8666353724,0.0762049751\H,1.684675 + 0493,2.0802765353,0.583390892\H,3.4463653207,-2.1136158148,1.346090705 + 4\H,1.8689231832,-2.4454167318,0.7212011733\H,0.1077508117,-1.93345939 + 09,0.0211664927\\Version=ES64L-G16RevC.01\State=2-A\HF=-570.4039466\S2 + =0.767122\S2-1=0.\S2A=0.750136\RMSD=7.497e-09\RMSF=1.167e-05\Dipole=-1 + .5292567,-0.5598221,-0.6061185\Quadrupole=-12.5056144,19.0280716,-6.52 + 24572,-5.2897424,-2.7605298,-2.4572694\PG=C01 [X(C8H11N2O2)]\\@ + The archive entry for this job was punched. + + + Discoveries are often made by not following instructions, + by going off the main road, by trying the untried. + -- Frank Tyger + Job cpu time: 0 days 5 hours 53 minutes 14.9 seconds. + Elapsed time: 0 days 0 hours 23 minutes 10.5 seconds. + File lengths (MBytes): RWF= 186 Int= 0 D2E= 0 Chk= 13 Scr= 1 + Normal termination of Gaussian 16 at Wed Feb 11 14:50:13 2026. + Link1: Proceeding to internal job step number 2. + -------------------------------------------------------------------- + #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UPBE1PBE/GenECP Freq + -------------------------------------------------------------------- + 1/10=4,29=7,30=1,38=1,40=1/1,3; + 2/12=2,40=1/2; + 3/5=7,6=2,11=2,14=-4,16=1,17=8,25=1,30=1,70=2,71=2,74=-13,82=7,116=2,124=41,140=1/1,2,3; + 4/5=101/1; + 5/5=2,38=6,98=1/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 7/8=1,10=1,25=1/1,2,3,16; + 1/10=4,30=1/3; + 99//99; + Structure from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + -------------------------- + A1c_rad_lowestE_conf_1_opt + -------------------------- + Charge = 0 Multiplicity = 2 + Redundant internal coordinates found in file. (old form). + C,0,-2.1749127058,-2.383977541,-0.8792965564 + O,0,-2.234614052,-0.9750329872,-0.9256534091 + C,0,-1.1612077806,-0.2727012592,-0.5104459504 + C,0,-1.2992834734,1.1145732609,-0.5876714376 + N,0,-0.2426886001,1.9268154466,-0.1803595625 + C,0,-0.422971505,3.3588849723,-0.2740876229 + C,0,0.8989227799,1.389816947,0.2819750921 + C,0,1.0838089344,0.0295202885,0.3770268327 + C,0,2.3850612284,-0.4273479443,0.9012211285 + N,0,2.5653907319,-1.7681366236,0.9934026878 + O,0,3.2774724124,0.3571948258,1.2448800117 + C,0,0.0121984555,-0.8533086968,-0.034733051 + H,0,-2.0309257721,-2.7460226479,0.1509210778 + H,0,-3.1368877369,-2.7466720594,-1.255915381 + H,0,-1.3670227175,-2.7728258405,-1.5190349161 + H,0,-2.196805448,1.6056848473,-0.951759467 + H,0,-0.6201625694,3.6461149591,-1.3171421816 + H,0,-1.2780343162,3.6720000822,0.3425184664 + H,0,0.4807477696,3.8666353724,0.0762049751 + H,0,1.6846750493,2.0802765353,0.583390892 + H,0,3.4463653207,-2.1136158148,1.3460907054 + H,0,1.8689231832,-2.4454167318,0.7212011733 + H,0,0.1077508117,-1.9334593909,0.0211664927 + Recover connectivity data from disk. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.411 calculate D2E/DX2 analytically ! + ! R2 R(1,13) 1.1014 calculate D2E/DX2 analytically ! + ! R3 R(1,14) 1.0949 calculate D2E/DX2 analytically ! + ! R4 R(1,15) 1.1014 calculate D2E/DX2 analytically ! + ! R5 R(2,3) 1.3483 calculate D2E/DX2 analytically ! + ! R6 R(3,4) 1.3963 calculate D2E/DX2 analytically ! + ! R7 R(3,12) 1.3929 calculate D2E/DX2 analytically ! + ! R8 R(4,5) 1.3936 calculate D2E/DX2 analytically ! + ! R9 R(4,16) 1.086 calculate D2E/DX2 analytically ! + ! R10 R(5,6) 1.4464 calculate D2E/DX2 analytically ! + ! R11 R(5,7) 1.3437 calculate D2E/DX2 analytically ! + ! R12 R(6,17) 1.0997 calculate D2E/DX2 analytically ! + ! R13 R(6,18) 1.0997 calculate D2E/DX2 analytically ! + ! R14 R(6,19) 1.0942 calculate D2E/DX2 analytically ! + ! R15 R(7,8) 1.3761 calculate D2E/DX2 analytically ! + ! R16 R(7,20) 1.0886 calculate D2E/DX2 analytically ! + ! R17 R(8,9) 1.4754 calculate D2E/DX2 analytically ! + ! R18 R(8,12) 1.4482 calculate D2E/DX2 analytically ! + ! R19 R(9,10) 1.356 calculate D2E/DX2 analytically ! + ! R20 R(9,11) 1.2369 calculate D2E/DX2 analytically ! + ! R21 R(10,21) 1.0099 calculate D2E/DX2 analytically ! + ! R22 R(10,22) 1.0089 calculate D2E/DX2 analytically ! + ! R23 R(12,23) 1.0858 calculate D2E/DX2 analytically ! + ! A1 A(2,1,13) 111.3764 calculate D2E/DX2 analytically ! + ! A2 A(2,1,14) 106.398 calculate D2E/DX2 analytically ! + ! A3 A(2,1,15) 111.3759 calculate D2E/DX2 analytically ! + ! A4 A(13,1,14) 109.1297 calculate D2E/DX2 analytically ! + ! A5 A(13,1,15) 109.35 calculate D2E/DX2 analytically ! + ! A6 A(14,1,15) 109.1297 calculate D2E/DX2 analytically ! + ! A7 A(1,2,3) 118.4477 calculate D2E/DX2 analytically ! + ! A8 A(2,3,4) 114.9478 calculate D2E/DX2 analytically ! + ! A9 A(2,3,12) 123.9659 calculate D2E/DX2 analytically ! + ! A10 A(4,3,12) 121.0863 calculate D2E/DX2 analytically ! + ! A11 A(3,4,5) 119.2062 calculate D2E/DX2 analytically ! + ! A12 A(3,4,16) 123.3396 calculate D2E/DX2 analytically ! + ! A13 A(5,4,16) 117.4541 calculate D2E/DX2 analytically ! + ! A14 A(4,5,6) 117.6215 calculate D2E/DX2 analytically ! + ! A15 A(4,5,7) 120.785 calculate D2E/DX2 analytically ! + ! A16 A(6,5,7) 121.5935 calculate D2E/DX2 analytically ! + ! A17 A(5,6,17) 110.0238 calculate D2E/DX2 analytically ! + ! A18 A(5,6,18) 110.028 calculate D2E/DX2 analytically ! + ! A19 A(5,6,19) 109.6185 calculate D2E/DX2 analytically ! + ! A20 A(17,6,18) 108.5435 calculate D2E/DX2 analytically ! + ! A21 A(17,6,19) 109.302 calculate D2E/DX2 analytically ! + ! A22 A(18,6,19) 109.3029 calculate D2E/DX2 analytically ! + ! A23 A(5,7,8) 122.2077 calculate D2E/DX2 analytically ! + ! A24 A(5,7,20) 117.069 calculate D2E/DX2 analytically ! + ! A25 A(8,7,20) 120.7233 calculate D2E/DX2 analytically ! + ! A26 A(7,8,9) 116.6889 calculate D2E/DX2 analytically ! + ! A27 A(7,8,12) 118.9175 calculate D2E/DX2 analytically ! + ! A28 A(9,8,12) 124.3936 calculate D2E/DX2 analytically ! + ! A29 A(8,9,10) 116.5918 calculate D2E/DX2 analytically ! + ! A30 A(8,9,11) 122.5899 calculate D2E/DX2 analytically ! + ! A31 A(10,9,11) 120.8183 calculate D2E/DX2 analytically ! + ! A32 A(9,10,21) 118.5558 calculate D2E/DX2 analytically ! + ! A33 A(9,10,22) 123.6167 calculate D2E/DX2 analytically ! + ! A34 A(21,10,22) 117.8255 calculate D2E/DX2 analytically ! + ! A35 A(3,12,8) 117.7972 calculate D2E/DX2 analytically ! + ! A36 A(3,12,23) 120.4218 calculate D2E/DX2 analytically ! + ! A37 A(8,12,23) 121.7809 calculate D2E/DX2 analytically ! + ! D1 D(13,1,2,3) 61.1938 calculate D2E/DX2 analytically ! + ! D2 D(14,1,2,3) -179.9884 calculate D2E/DX2 analytically ! + ! D3 D(15,1,2,3) -61.1708 calculate D2E/DX2 analytically ! + ! D4 D(1,2,3,4) 179.9968 calculate D2E/DX2 analytically ! + ! D5 D(1,2,3,12) -0.0074 calculate D2E/DX2 analytically ! + ! D6 D(2,3,4,5) 179.9757 calculate D2E/DX2 analytically ! + ! D7 D(2,3,4,16) 0.0273 calculate D2E/DX2 analytically ! + ! D8 D(12,3,4,5) -0.0203 calculate D2E/DX2 analytically ! + ! D9 D(12,3,4,16) -179.9686 calculate D2E/DX2 analytically ! + ! D10 D(2,3,12,8) -179.9922 calculate D2E/DX2 analytically ! + ! D11 D(2,3,12,23) -0.0252 calculate D2E/DX2 analytically ! + ! D12 D(4,3,12,8) 0.0033 calculate D2E/DX2 analytically ! + ! D13 D(4,3,12,23) 179.9703 calculate D2E/DX2 analytically ! + ! D14 D(3,4,5,6) -179.9581 calculate D2E/DX2 analytically ! + ! D15 D(3,4,5,7) 0.0222 calculate D2E/DX2 analytically ! + ! D16 D(16,4,5,6) -0.0067 calculate D2E/DX2 analytically ! + ! D17 D(16,4,5,7) 179.9736 calculate D2E/DX2 analytically ! + ! D18 D(4,5,6,17) -59.7246 calculate D2E/DX2 analytically ! + ! D19 D(4,5,6,18) 59.8213 calculate D2E/DX2 analytically ! + ! D20 D(4,5,6,19) -179.9498 calculate D2E/DX2 analytically ! + ! D21 D(7,5,6,17) 120.2952 calculate D2E/DX2 analytically ! + ! D22 D(7,5,6,18) -120.1589 calculate D2E/DX2 analytically ! + ! D23 D(7,5,6,19) 0.07 calculate D2E/DX2 analytically ! + ! D24 D(4,5,7,8) -0.0068 calculate D2E/DX2 analytically ! + ! D25 D(4,5,7,20) 179.993 calculate D2E/DX2 analytically ! + ! D26 D(6,5,7,8) 179.9727 calculate D2E/DX2 analytically ! + ! D27 D(6,5,7,20) -0.0275 calculate D2E/DX2 analytically ! + ! D28 D(5,7,8,9) 179.9866 calculate D2E/DX2 analytically ! + ! D29 D(5,7,8,12) -0.0105 calculate D2E/DX2 analytically ! + ! D30 D(20,7,8,9) -0.0132 calculate D2E/DX2 analytically ! + ! D31 D(20,7,8,12) 179.9898 calculate D2E/DX2 analytically ! + ! D32 D(7,8,9,10) -179.9671 calculate D2E/DX2 analytically ! + ! D33 D(7,8,9,11) 0.0816 calculate D2E/DX2 analytically ! + ! D34 D(12,8,9,10) 0.0298 calculate D2E/DX2 analytically ! + ! D35 D(12,8,9,11) -179.9215 calculate D2E/DX2 analytically ! + ! D36 D(7,8,12,3) 0.012 calculate D2E/DX2 analytically ! + ! D37 D(7,8,12,23) -179.9545 calculate D2E/DX2 analytically ! + ! D38 D(9,8,12,3) -179.9848 calculate D2E/DX2 analytically ! + ! D39 D(9,8,12,23) 0.0487 calculate D2E/DX2 analytically ! + ! D40 D(8,9,10,21) 179.8346 calculate D2E/DX2 analytically ! + ! D41 D(8,9,10,22) 0.3635 calculate D2E/DX2 analytically ! + ! D42 D(11,9,10,21) -0.2131 calculate D2E/DX2 analytically ! + ! D43 D(11,9,10,22) -179.6843 calculate D2E/DX2 analytically ! + -------------------------------------------------------------------------------- + Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 + Number of steps in this run= 2 maximum allowed number of steps= 2. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -2.174913 -2.383978 -0.879297 + 2 8 0 -2.234614 -0.975033 -0.925653 + 3 6 0 -1.161208 -0.272701 -0.510446 + 4 6 0 -1.299283 1.114573 -0.587671 + 5 7 0 -0.242689 1.926815 -0.180360 + 6 6 0 -0.422972 3.358885 -0.274088 + 7 6 0 0.898923 1.389817 0.281975 + 8 6 0 1.083809 0.029520 0.377027 + 9 6 0 2.385061 -0.427348 0.901221 + 10 7 0 2.565391 -1.768137 0.993403 + 11 8 0 3.277472 0.357195 1.244880 + 12 6 0 0.012198 -0.853309 -0.034733 + 13 1 0 -2.030926 -2.746023 0.150921 + 14 1 0 -3.136888 -2.746672 -1.255915 + 15 1 0 -1.367023 -2.772826 -1.519035 + 16 1 0 -2.196805 1.605685 -0.951759 + 17 1 0 -0.620163 3.646115 -1.317142 + 18 1 0 -1.278034 3.672000 0.342518 + 19 1 0 0.480748 3.866635 0.076205 + 20 1 0 1.684675 2.080277 0.583391 + 21 1 0 3.446365 -2.113616 1.346091 + 22 1 0 1.868923 -2.445417 0.721201 + 23 1 0 0.107751 -1.933459 0.021166 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 O 1.410971 0.000000 + 3 C 2.370893 1.348283 0.000000 + 4 C 3.618236 2.314202 1.396266 0.000000 + 5 N 4.775452 3.597771 2.406347 1.393568 0.000000 + 6 C 6.034571 4.742302 3.713392 2.429649 1.446413 + 7 C 5.003853 4.107303 2.763338 2.379949 1.343651 + 8 C 4.245302 3.703786 2.432909 2.790540 2.381177 + 9 C 5.271812 4.997882 3.820045 4.262478 3.690118 + 10 N 5.133881 5.229898 4.287823 5.074004 4.787034 + 11 O 6.461784 6.071997 4.814543 4.987841 4.109325 + 12 C 2.799945 2.420067 1.392943 2.428639 2.795580 + 13 H 1.101434 2.082524 2.703911 3.998127 5.014275 + 14 H 1.094890 2.015410 3.252625 4.328112 5.601312 + 15 H 1.101433 2.082517 2.703745 3.997987 5.014260 + 16 H 3.990380 2.581127 2.189875 1.085954 2.125266 + 17 H 6.242673 4.910675 4.037401 2.720668 2.095412 + 18 H 6.242763 4.911031 4.037557 2.721422 2.095474 + 19 H 6.858256 5.640803 4.491579 3.344113 2.086166 + 20 H 6.079921 5.193550 3.851238 3.347832 2.078845 + 21 H 6.051794 6.223401 5.297681 6.056552 5.680163 + 22 H 4.349480 4.659740 3.926747 4.942086 4.938434 + 23 H 2.494865 2.702170 2.156614 3.411881 3.881384 + 6 7 8 9 10 + 6 C 0.000000 + 7 C 2.435947 0.000000 + 8 C 3.712008 1.376090 0.000000 + 9 C 4.858185 2.427789 1.475387 0.000000 + 10 N 6.068212 3.640867 2.409683 1.355998 0.000000 + 11 O 5.001069 2.766043 2.381743 1.236934 2.255512 + 12 C 4.241372 2.432734 1.448200 2.586103 2.900477 + 13 H 6.327404 5.070144 4.178078 5.043822 4.774114 + 14 H 6.753307 5.980252 5.309240 6.365880 6.207491 + 15 H 6.327638 5.070083 4.177891 5.043515 4.773428 + 16 H 2.584461 3.339496 3.874584 5.344180 6.151816 + 17 H 1.099704 3.155262 4.342060 5.526808 6.693317 + 18 H 1.099717 3.154547 4.341331 5.525855 6.692582 + 19 H 1.094177 2.520286 3.895848 4.769209 6.077635 + 20 H 2.610035 1.088574 2.146911 2.622925 3.969138 + 21 H 6.895289 4.460476 3.333735 2.041513 1.009882 + 22 H 6.319280 3.980306 2.619193 2.090791 1.008895 + 23 H 5.327077 3.426097 2.220949 2.868625 2.648126 + 11 12 13 14 15 + 11 O 0.000000 + 12 C 3.710087 0.000000 + 13 H 6.245462 2.791270 0.000000 + 14 H 7.551952 3.872061 1.789509 0.000000 + 15 H 6.245606 2.791048 1.797286 1.789508 0.000000 + 16 H 6.029235 3.430348 4.492302 4.463102 4.492404 + 17 H 5.707233 4.721151 6.708568 6.870617 6.465397 + 18 H 5.705684 4.720746 6.464872 6.870930 6.708881 + 19 H 4.637202 4.744441 7.073990 7.654911 7.074001 + 20 H 2.437946 3.432955 6.106217 7.066113 6.106198 + 21 H 2.478644 3.910058 5.641727 7.107068 5.640231 + 22 H 3.180076 2.560014 3.952772 5.390537 3.949329 + 23 H 4.097768 1.085809 2.291513 3.580493 2.291662 + 16 17 18 19 20 + 16 H 0.000000 + 17 H 2.604354 0.000000 + 18 H 2.605562 1.785480 0.000000 + 19 H 3.652109 1.789427 1.789447 0.000000 + 20 H 4.200930 3.372855 3.371832 2.213088 0.000000 + 21 H 7.138536 7.536840 7.536608 6.794917 4.612374 + 22 H 5.978325 6.888915 6.889814 6.495002 4.531538 + 23 H 4.333948 5.783820 5.783152 5.812336 4.348892 + 21 22 23 + 21 H 0.000000 + 22 H 1.728844 0.000000 + 23 H 3.596419 1.963129 0.000000 + Stoichiometry C8H11N2O2(2) + Framework group C1[X(C8H11N2O2)] + Deg. of freedom 63 + Full point group C1 NOp 1 + Largest Abelian subgroup C1 NOp 1 + Largest concise Abelian subgroup C1 NOp 1 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 2.745521 -2.240871 -0.000593 + 2 8 0 2.693557 -0.830858 -0.000126 + 3 6 0 1.485226 -0.232690 0.000114 + 4 6 0 1.519079 1.163166 0.000645 + 5 7 0 0.319520 1.872456 0.000410 + 6 6 0 0.394564 3.316921 0.000039 + 7 6 0 -0.859963 1.228859 0.000131 + 8 6 0 -0.946085 -0.144533 -0.000076 + 9 6 0 -2.303170 -0.723399 -0.000066 + 10 7 0 -2.385741 -2.076881 0.000428 + 11 8 0 -3.324886 -0.026188 -0.001366 + 12 6 0 0.275236 -0.922773 -0.000221 + 13 1 0 2.266396 -2.659968 -0.899456 + 14 1 0 3.806546 -2.511075 -0.000506 + 15 1 0 2.266098 -2.660565 0.897830 + 16 1 0 2.440518 1.737836 0.000422 + 17 1 0 0.934270 3.666169 0.892279 + 18 1 0 0.932838 3.665864 -0.893201 + 19 1 0 -0.615646 3.737275 0.000789 + 20 1 0 -1.759108 1.842480 0.000077 + 21 1 0 -3.300518 -2.504708 0.003009 + 22 1 0 -1.581162 -2.685559 0.006107 + 23 1 0 0.261501 -2.008494 -0.001119 + --------------------------------------------------------------------- + Rotational constants (GHZ): 1.1140396 0.7685491 0.4574591 + Basis read from chk: "/scratch/aplatt/job_46371390/Gau-3948148.chk" (5D, 7F) + Pseudo-potential data read from chk file. + There are 358 symmetry adapted cartesian basis functions of A symmetry. + There are 334 symmetry adapted basis functions of A symmetry. + 334 basis functions, 500 primitive gaussians, 358 cartesian basis functions + 45 alpha electrons 44 beta electrons + nuclear repulsion energy 696.0647889274 Hartrees. + NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + Nuclear repulsion after empirical dispersion term = 696.0440567425 Hartrees. + Force inversion solution in PCM. + ------------------------------------------------------------------------------ + Polarizable Continuum Model (PCM) + ================================= + Model : PCM. + Atomic radii : SMD-Coulomb. + Polarization charges : Total charges. + Charge compensation : None. + Solution method : Matrix inversion. + Cavity type : VdW (van der Waals Surface) (Alpha=1.000). + Cavity algorithm : GePol (No added spheres) + Default sphere list used, NSphG= 23. + Lebedev-Laikov grids with approx. 5.0 points / Ang**2. + Smoothing algorithm: York/Karplus (Gamma=1.0000). + Polarization charges: spherical gaussians, with + point-specific exponents (IZeta= 3). + Self-potential: point-specific (ISelfS= 7). + Self-field : sphere-specific E.n sum rule (ISelfD= 2). + 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). + Cavity 1st derivative terms included. + 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). + Cavity 2nd derivative terms included. + Solvent : DiMethylSulfoxide, Eps= 46.826000 Eps(inf)= 2.007889 + ------------------------------------------------------------------------------ + ------------------------------------------------------------------------------ + Atomic radii for non-electrostatic terms: SMD-CDS. + ------------------------------------------------------------------------------ + Nuclear repulsion after PCM non-electrostatic terms = 696.0451374267 Hartrees. + One-electron integrals computed using PRISM. + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 4 Len= 56 + NBasis= 334 RedAO= T EigKep= 1.32D-05 NBF= 334 + NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 + Initial guess from the checkpoint file: "/scratch/aplatt/job_46371390/Gau-3948148.chk" + B after Tr= 0.000000 0.000000 0.000000 + Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. + Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Inv3: Mode=1 IEnd= 10558128. + Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1333. + Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 826 225. + Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1534. + Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 923 61. + Error on total polarization charges = 0.03308 + SCF Done: E(UPBE1PBE) = -570.403946644 A.U. after 1 cycles + NFock= 1 Conv=0.20D-08 -V/T= 2.0105 + = 0.0000 = 0.0000 = 0.5000 = 0.7671 S= 0.5085 + = 0.000000000000E+00 + SMD-CDS (non-electrostatic) energy (kcal/mol) = 0.68 + (included in total energy above) + Annihilation of the first spin contaminant: + S**2 before annihilation 0.7671, after 0.7501 + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 334 + NBasis= 334 NAE= 45 NBE= 44 NFC= 0 NFV= 0 + NROrb= 334 NOA= 45 NOB= 44 NVA= 289 NVB= 290 + + **** Warning!!: The largest alpha MO coefficient is 0.52562003D+02 + + + **** Warning!!: The largest beta MO coefficient is 0.51508041D+02 + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 5 Len= 102 + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + G2DrvN: will do 24 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) + G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + IDoAtm=11111111111111111111111 + NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) + Differentiating once with respect to electric field. + with respect to dipole field. + Differentiating once with respect to nuclear coordinates. + Keep R1 and R2 ints in memory in canonical form, NReq=3153045866. + There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. + 69 vectors produced by pass 0 Test12= 3.58D-14 1.39D-09 XBig12= 3.43D+02 7.81D+00. + AX will form 69 AO Fock derivatives at one time. + 69 vectors produced by pass 1 Test12= 3.58D-14 1.39D-09 XBig12= 6.66D+01 1.74D+00. + 69 vectors produced by pass 2 Test12= 3.58D-14 1.39D-09 XBig12= 1.07D+00 2.43D-01. + 69 vectors produced by pass 3 Test12= 3.58D-14 1.39D-09 XBig12= 1.30D-02 2.03D-02. + 69 vectors produced by pass 4 Test12= 3.58D-14 1.39D-09 XBig12= 9.00D-05 7.51D-04. + 69 vectors produced by pass 5 Test12= 3.58D-14 1.39D-09 XBig12= 5.28D-07 6.91D-05. + 65 vectors produced by pass 6 Test12= 3.58D-14 1.39D-09 XBig12= 2.68D-09 3.79D-06. + 29 vectors produced by pass 7 Test12= 3.58D-14 1.39D-09 XBig12= 1.08D-11 2.66D-07. + 3 vectors produced by pass 8 Test12= 3.58D-14 1.39D-09 XBig12= 4.30D-14 1.14D-08. + 1 vectors produced by pass 9 Test12= 3.58D-14 1.39D-09 XBig12= 3.36D-16 1.42D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 + Solved reduced A of dimension 512 with 72 vectors. + Isotropic polarizability for W= 0.000000 188.87 Bohr**3. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + + ********************************************************************** + + Population analysis using the SCF Density. + + ********************************************************************** + + Orbital symmetries: + Alpha Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) + Beta Orbitals: + Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) + Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) + (A) (A) + The electronic state is 2-A. + Alpha occ. eigenvalues -- -19.25106 -19.16907 -14.46125 -14.40232 -10.32785 + Alpha occ. eigenvalues -- -10.30089 -10.27819 -10.27679 -10.26372 -10.25432 + Alpha occ. eigenvalues -- -10.23902 -10.22926 -1.09255 -1.04135 -1.01008 + Alpha occ. eigenvalues -- -0.90942 -0.83607 -0.79693 -0.73238 -0.72083 + Alpha occ. eigenvalues -- -0.68600 -0.62571 -0.59891 -0.56585 -0.54275 + Alpha occ. eigenvalues -- -0.51738 -0.51236 -0.49256 -0.49137 -0.47542 + Alpha occ. eigenvalues -- -0.46606 -0.44245 -0.43203 -0.42990 -0.40616 + Alpha occ. eigenvalues -- -0.40110 -0.39095 -0.38404 -0.35096 -0.34814 + Alpha occ. eigenvalues -- -0.29965 -0.28022 -0.26835 -0.25820 -0.13377 + Alpha virt. eigenvalues -- -0.02471 0.02638 0.04444 0.04822 0.05137 + Alpha virt. eigenvalues -- 0.06400 0.07585 0.07801 0.08974 0.09533 + Alpha virt. eigenvalues -- 0.09765 0.10894 0.11285 0.11717 0.12772 + Alpha virt. eigenvalues -- 0.13006 0.13920 0.14411 0.15272 0.15547 + Alpha virt. eigenvalues -- 0.16389 0.17601 0.17900 0.19079 0.19118 + Alpha virt. eigenvalues -- 0.19597 0.19764 0.20052 0.21424 0.21441 + Alpha virt. eigenvalues -- 0.22260 0.23038 0.23314 0.24148 0.25123 + Alpha virt. eigenvalues -- 0.25909 0.27059 0.27155 0.28052 0.28408 + Alpha virt. eigenvalues -- 0.28850 0.29569 0.29915 0.30760 0.31104 + Alpha virt. eigenvalues -- 0.31527 0.32833 0.33226 0.33558 0.34167 + Alpha virt. eigenvalues -- 0.35140 0.35816 0.35974 0.35979 0.36549 + Alpha virt. eigenvalues -- 0.36646 0.37392 0.37592 0.38177 0.38435 + Alpha virt. eigenvalues -- 0.38624 0.39341 0.39525 0.39900 0.40421 + Alpha virt. eigenvalues -- 0.40926 0.41713 0.42167 0.42377 0.43016 + Alpha virt. eigenvalues -- 0.43988 0.44054 0.45098 0.45435 0.45741 + Alpha virt. eigenvalues -- 0.46582 0.47812 0.47881 0.48872 0.48973 + Alpha virt. eigenvalues -- 0.49148 0.49458 0.50227 0.50709 0.50721 + Alpha virt. eigenvalues -- 0.51319 0.51475 0.52085 0.53260 0.53487 + Alpha virt. eigenvalues -- 0.54065 0.54533 0.55748 0.56148 0.56261 + Alpha virt. eigenvalues -- 0.58170 0.58206 0.58233 0.60094 0.61150 + Alpha virt. eigenvalues -- 0.61425 0.63179 0.63184 0.63566 0.65048 + Alpha virt. eigenvalues -- 0.65691 0.65767 0.67162 0.68315 0.69173 + Alpha virt. eigenvalues -- 0.70117 0.70321 0.70366 0.70559 0.72292 + Alpha virt. eigenvalues -- 0.72417 0.73320 0.73487 0.74825 0.74859 + Alpha virt. eigenvalues -- 0.75722 0.75899 0.76908 0.78320 0.78994 + Alpha virt. eigenvalues -- 0.81006 0.81207 0.82930 0.83052 0.84341 + Alpha virt. eigenvalues -- 0.84373 0.85646 0.86459 0.89461 0.90479 + Alpha virt. eigenvalues -- 0.91475 0.93867 0.94673 0.96435 0.96984 + Alpha virt. eigenvalues -- 0.98627 0.99665 1.00653 1.02362 1.02932 + Alpha virt. eigenvalues -- 1.03349 1.03726 1.05340 1.05817 1.06262 + Alpha virt. eigenvalues -- 1.07311 1.09299 1.09466 1.11972 1.12621 + Alpha virt. eigenvalues -- 1.13798 1.14647 1.14901 1.19189 1.20453 + Alpha virt. eigenvalues -- 1.20844 1.23057 1.24473 1.24643 1.27568 + Alpha virt. eigenvalues -- 1.28887 1.31123 1.31756 1.33937 1.35172 + Alpha virt. eigenvalues -- 1.37276 1.37913 1.37958 1.39440 1.41195 + Alpha virt. eigenvalues -- 1.44888 1.45364 1.48951 1.50637 1.50746 + Alpha virt. eigenvalues -- 1.53750 1.55116 1.57718 1.58319 1.60203 + Alpha virt. eigenvalues -- 1.61577 1.62729 1.64104 1.64617 1.65497 + Alpha virt. eigenvalues -- 1.65986 1.68622 1.69496 1.69888 1.70956 + Alpha virt. eigenvalues -- 1.71678 1.75532 1.77272 1.78118 1.78340 + Alpha virt. eigenvalues -- 1.79707 1.83079 1.84442 1.84768 1.86923 + Alpha virt. eigenvalues -- 1.89764 1.90041 1.91269 1.93482 1.94269 + Alpha virt. eigenvalues -- 1.95227 1.97214 1.97292 1.99612 2.00037 + Alpha virt. eigenvalues -- 2.00661 2.01725 2.02005 2.04559 2.05595 + Alpha virt. eigenvalues -- 2.06511 2.07075 2.10001 2.10675 2.11520 + Alpha virt. eigenvalues -- 2.11614 2.13434 2.15933 2.18142 2.20476 + Alpha virt. eigenvalues -- 2.22256 2.22595 2.24359 2.25466 2.27575 + Alpha virt. eigenvalues -- 2.28823 2.32013 2.34087 2.35061 2.36973 + Alpha virt. eigenvalues -- 2.40032 2.41041 2.43131 2.43638 2.45800 + Alpha virt. eigenvalues -- 2.48653 2.48827 2.49514 2.51549 2.55964 + Alpha virt. eigenvalues -- 2.58617 2.59209 2.60330 2.64959 2.65996 + Alpha virt. eigenvalues -- 2.71331 2.72116 2.74628 2.75605 2.79360 + Alpha virt. eigenvalues -- 2.80711 2.84826 2.90524 2.93090 2.94734 + Alpha virt. eigenvalues -- 2.95697 2.97360 3.00469 3.02578 3.03517 + Alpha virt. eigenvalues -- 3.06285 3.06963 3.11724 3.14656 3.16889 + Alpha virt. eigenvalues -- 3.18717 3.18881 3.19522 3.21781 3.23792 + Alpha virt. eigenvalues -- 3.28696 3.35097 3.41381 3.50437 3.58850 + Alpha virt. eigenvalues -- 3.66242 3.68998 3.83010 3.88707 + Beta occ. eigenvalues -- -19.25154 -19.16758 -14.45682 -14.40225 -10.32753 + Beta occ. eigenvalues -- -10.30334 -10.27909 -10.27675 -10.26403 -10.24711 + Beta occ. eigenvalues -- -10.23730 -10.22296 -1.09339 -1.03903 -1.00225 + Beta occ. eigenvalues -- -0.90844 -0.83012 -0.79153 -0.72811 -0.71866 + Beta occ. eigenvalues -- -0.67754 -0.62127 -0.59781 -0.56493 -0.54107 + Beta occ. eigenvalues -- -0.51300 -0.51143 -0.48827 -0.48595 -0.46917 + Beta occ. eigenvalues -- -0.46378 -0.44009 -0.42795 -0.42516 -0.40522 + Beta occ. eigenvalues -- -0.39930 -0.38300 -0.38153 -0.34765 -0.34740 + Beta occ. eigenvalues -- -0.27592 -0.26963 -0.26666 -0.23908 + Beta virt. eigenvalues -- -0.03884 -0.01998 0.02785 0.04568 0.04884 + Beta virt. eigenvalues -- 0.06178 0.06501 0.07679 0.07977 0.09101 + Beta virt. eigenvalues -- 0.09858 0.09867 0.11012 0.11420 0.11795 + Beta virt. eigenvalues -- 0.13147 0.13398 0.14279 0.14598 0.15608 + Beta virt. eigenvalues -- 0.16378 0.16485 0.17898 0.17996 0.19207 + Beta virt. eigenvalues -- 0.19696 0.19978 0.20001 0.20270 0.21482 + Beta virt. eigenvalues -- 0.21676 0.22371 0.23298 0.23692 0.24406 + Beta virt. eigenvalues -- 0.25344 0.26003 0.27252 0.27547 0.28348 + Beta virt. eigenvalues -- 0.28661 0.29076 0.29749 0.30309 0.31078 + Beta virt. eigenvalues -- 0.31381 0.31714 0.32943 0.33376 0.33940 + Beta virt. eigenvalues -- 0.34360 0.35441 0.35982 0.36124 0.36256 + Beta virt. eigenvalues -- 0.36730 0.36868 0.37513 0.37809 0.38417 + Beta virt. eigenvalues -- 0.38572 0.38765 0.39522 0.39848 0.40128 + Beta virt. eigenvalues -- 0.40579 0.41277 0.41877 0.42432 0.42590 + Beta virt. eigenvalues -- 0.43201 0.44125 0.44290 0.45293 0.45641 + Beta virt. eigenvalues -- 0.45933 0.46905 0.47887 0.48142 0.49111 + Beta virt. eigenvalues -- 0.49298 0.49348 0.49635 0.50321 0.50891 + Beta virt. eigenvalues -- 0.50990 0.51437 0.52034 0.52220 0.53425 + Beta virt. eigenvalues -- 0.53814 0.54222 0.54724 0.55894 0.56319 + Beta virt. eigenvalues -- 0.56356 0.58282 0.58370 0.58540 0.60252 + Beta virt. eigenvalues -- 0.61434 0.61621 0.63316 0.63416 0.63700 + Beta virt. eigenvalues -- 0.65189 0.65810 0.66092 0.67440 0.68509 + Beta virt. eigenvalues -- 0.69388 0.70261 0.70470 0.70572 0.70913 + Beta virt. eigenvalues -- 0.72583 0.72596 0.73560 0.73602 0.74997 + Beta virt. eigenvalues -- 0.75230 0.76029 0.76192 0.77058 0.78385 + Beta virt. eigenvalues -- 0.79113 0.81265 0.81383 0.83034 0.83807 + Beta virt. eigenvalues -- 0.84558 0.84705 0.85732 0.86609 0.89595 + Beta virt. eigenvalues -- 0.90602 0.91737 0.93992 0.94810 0.96558 + Beta virt. eigenvalues -- 0.97079 0.98838 0.99956 1.00816 1.02477 + Beta virt. eigenvalues -- 1.03436 1.03900 1.04292 1.05501 1.06262 + Beta virt. eigenvalues -- 1.06313 1.07548 1.09545 1.10107 1.12815 + Beta virt. eigenvalues -- 1.12909 1.13904 1.15163 1.15701 1.19361 + Beta virt. eigenvalues -- 1.20932 1.20994 1.23244 1.24641 1.24788 + Beta virt. eigenvalues -- 1.27882 1.29009 1.31474 1.31994 1.34296 + Beta virt. eigenvalues -- 1.35476 1.37631 1.38379 1.38709 1.39680 + Beta virt. eigenvalues -- 1.41316 1.45117 1.45686 1.49091 1.50724 + Beta virt. eigenvalues -- 1.50886 1.54198 1.55933 1.57903 1.58847 + Beta virt. eigenvalues -- 1.60699 1.62245 1.62915 1.64288 1.65079 + Beta virt. eigenvalues -- 1.65806 1.66453 1.68777 1.69566 1.70283 + Beta virt. eigenvalues -- 1.71216 1.71947 1.75849 1.77448 1.78431 + Beta virt. eigenvalues -- 1.78529 1.79856 1.83297 1.84713 1.85051 + Beta virt. eigenvalues -- 1.87270 1.89995 1.90154 1.91437 1.93650 + Beta virt. eigenvalues -- 1.94527 1.95464 1.97496 1.97582 1.99826 + Beta virt. eigenvalues -- 2.00229 2.00926 2.01771 2.02163 2.05005 + Beta virt. eigenvalues -- 2.06462 2.06811 2.07272 2.10272 2.10831 + Beta virt. eigenvalues -- 2.11762 2.12075 2.13918 2.16188 2.18497 + Beta virt. eigenvalues -- 2.20691 2.22687 2.22846 2.24873 2.25607 + Beta virt. eigenvalues -- 2.27595 2.28934 2.32231 2.35427 2.35443 + Beta virt. eigenvalues -- 2.37212 2.40936 2.41165 2.43153 2.43789 + Beta virt. eigenvalues -- 2.46522 2.48748 2.48922 2.50487 2.52432 + Beta virt. eigenvalues -- 2.56074 2.58902 2.59332 2.60582 2.65093 + Beta virt. eigenvalues -- 2.66066 2.71564 2.72288 2.75800 2.75983 + Beta virt. eigenvalues -- 2.79486 2.80747 2.85712 2.90849 2.93765 + Beta virt. eigenvalues -- 2.95304 2.96093 2.97329 3.00853 3.02788 + Beta virt. eigenvalues -- 3.03468 3.06447 3.07103 3.11832 3.14866 + Beta virt. eigenvalues -- 3.17224 3.18640 3.19240 3.19842 3.22179 + Beta virt. eigenvalues -- 3.24163 3.28805 3.35150 3.41548 3.50526 + Beta virt. eigenvalues -- 3.58946 3.66291 3.69022 3.83083 3.88831 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.314493 0.100902 -0.007098 0.017868 0.002101 0.000053 + 2 O 0.100902 9.104359 -0.380345 -0.033177 0.034790 0.005179 + 3 C -0.007098 -0.380345 10.225346 -1.326347 0.020212 -0.041373 + 4 C 0.017868 -0.033177 -1.326347 7.594875 -0.022503 -0.160193 + 5 N 0.002101 0.034790 0.020212 -0.022503 8.072772 0.520363 + 6 C 0.000053 0.005179 -0.041373 -0.160193 0.520363 4.453901 + 7 C 0.000459 0.023751 -0.319002 -0.315118 0.178245 -0.170587 + 8 C 0.015788 0.020014 -0.538363 -0.227830 -0.550858 -0.110338 + 9 C -0.002838 -0.026124 0.206140 0.020858 0.036509 0.000288 + 10 N 0.000303 0.003526 0.003877 0.002180 0.003538 -0.000165 + 11 O 0.000088 0.002444 -0.026401 0.006056 0.025672 -0.002945 + 12 C -0.008531 0.214664 -0.597279 -0.249852 0.095304 -0.033585 + 13 H 0.224180 0.070017 -0.005726 0.010191 -0.000428 -0.000038 + 14 H 0.492468 -0.186232 0.040635 -0.002832 -0.000269 0.000031 + 15 H 0.224254 0.070271 -0.006175 0.010226 -0.000424 -0.000038 + 16 H -0.004719 0.029367 -0.626646 0.435813 -0.373462 -0.031751 + 17 H -0.000005 -0.000275 0.007339 0.037494 0.071399 0.247391 + 18 H -0.000005 -0.000284 0.007377 0.037575 0.071026 0.247269 + 19 H -0.000007 -0.000216 0.008771 0.024382 0.017616 0.257427 + 20 H 0.000103 -0.004058 0.040556 0.080973 -0.247117 0.032927 + 21 H 0.000105 -0.000353 -0.000331 -0.000275 -0.000185 0.000015 + 22 H -0.000661 0.001524 -0.003653 0.000842 0.000648 -0.000023 + 23 H 0.098590 -0.156940 -1.005722 0.050592 -0.030884 0.004708 + 7 8 9 10 11 12 + 1 C 0.000459 0.015788 -0.002838 0.000303 0.000088 -0.008531 + 2 O 0.023751 0.020014 -0.026124 0.003526 0.002444 0.214664 + 3 C -0.319002 -0.538363 0.206140 0.003877 -0.026401 -0.597279 + 4 C -0.315118 -0.227830 0.020858 0.002180 0.006056 -0.249852 + 5 N 0.178245 -0.550858 0.036509 0.003538 0.025672 0.095304 + 6 C -0.170587 -0.110338 0.000288 -0.000165 -0.002945 -0.033585 + 7 C 7.134145 -0.347525 -0.422040 0.008599 -0.125342 -0.410923 + 8 C -0.347525 10.406591 -1.696259 0.164033 -0.040345 0.269552 + 9 C -0.422040 -1.696259 7.296467 -0.116522 0.117134 -0.418366 + 10 N 0.008599 0.164033 -0.116522 6.139828 0.049855 0.027719 + 11 O -0.125342 -0.040345 0.117134 0.049855 8.684968 0.007857 + 12 C -0.410923 0.269552 -0.418366 0.027719 0.007857 7.748749 + 13 H -0.000783 0.001966 -0.000135 -0.000043 -0.000038 -0.017832 + 14 H 0.000013 0.000119 0.000300 -0.000022 -0.000010 0.039004 + 15 H -0.000774 0.001900 -0.000135 -0.000061 -0.000037 -0.017199 + 16 H 0.084608 0.137593 -0.000345 -0.000103 -0.000844 0.045743 + 17 H -0.010129 -0.000477 0.000650 -0.000011 0.000003 -0.001876 + 18 H -0.009962 -0.000444 0.000654 -0.000011 0.000002 -0.001866 + 19 H 0.064606 0.021328 -0.001285 0.000033 0.001011 0.001325 + 20 H -0.233483 -0.188392 0.049648 0.001324 0.097147 0.046346 + 21 H 0.001094 0.048952 -0.183489 0.526711 0.002289 0.037634 + 22 H -0.014923 -0.117517 0.224978 0.228489 -0.025537 -0.021396 + 23 H 0.205001 -0.135971 -0.020639 -0.040341 -0.020979 -0.990983 + 13 14 15 16 17 18 + 1 C 0.224180 0.492468 0.224254 -0.004719 -0.000005 -0.000005 + 2 O 0.070017 -0.186232 0.070271 0.029367 -0.000275 -0.000284 + 3 C -0.005726 0.040635 -0.006175 -0.626646 0.007339 0.007377 + 4 C 0.010191 -0.002832 0.010226 0.435813 0.037494 0.037575 + 5 N -0.000428 -0.000269 -0.000424 -0.373462 0.071399 0.071026 + 6 C -0.000038 0.000031 -0.000038 -0.031751 0.247391 0.247269 + 7 C -0.000783 0.000013 -0.000774 0.084608 -0.010129 -0.009962 + 8 C 0.001966 0.000119 0.001900 0.137593 -0.000477 -0.000444 + 9 C -0.000135 0.000300 -0.000135 -0.000345 0.000650 0.000654 + 10 N -0.000043 -0.000022 -0.000061 -0.000103 -0.000011 -0.000011 + 11 O -0.000038 -0.000010 -0.000037 -0.000844 0.000003 0.000002 + 12 C -0.017832 0.039004 -0.017199 0.045743 -0.001876 -0.001866 + 13 H 0.539836 -0.137491 0.000186 0.001863 -0.000002 -0.000002 + 14 H -0.137491 1.373531 -0.137640 -0.001767 0.000002 0.000002 + 15 H 0.000186 -0.137640 0.540924 0.001864 -0.000002 -0.000002 + 16 H 0.001863 -0.001767 0.001864 1.533702 -0.016955 -0.016894 + 17 H -0.000002 0.000002 -0.000002 -0.016955 0.616045 -0.035147 + 18 H -0.000002 0.000002 -0.000002 -0.016894 -0.035147 0.616685 + 19 H 0.000001 0.000000 0.000001 0.014471 -0.031176 -0.031258 + 20 H 0.000031 0.000003 0.000031 0.015660 0.002358 0.002419 + 21 H 0.000028 0.000001 0.000031 0.000001 0.000000 0.000000 + 22 H -0.000999 0.000280 -0.001023 -0.000004 0.000000 0.000000 + 23 H -0.004839 0.059418 -0.005232 0.006814 0.000023 0.000022 + 19 20 21 22 23 + 1 C -0.000007 0.000103 0.000105 -0.000661 0.098590 + 2 O -0.000216 -0.004058 -0.000353 0.001524 -0.156940 + 3 C 0.008771 0.040556 -0.000331 -0.003653 -1.005722 + 4 C 0.024382 0.080973 -0.000275 0.000842 0.050592 + 5 N 0.017616 -0.247117 -0.000185 0.000648 -0.030884 + 6 C 0.257427 0.032927 0.000015 -0.000023 0.004708 + 7 C 0.064606 -0.233483 0.001094 -0.014923 0.205001 + 8 C 0.021328 -0.188392 0.048952 -0.117517 -0.135971 + 9 C -0.001285 0.049648 -0.183489 0.224978 -0.020639 + 10 N 0.000033 0.001324 0.526711 0.228489 -0.040341 + 11 O 0.001011 0.097147 0.002289 -0.025537 -0.020979 + 12 C 0.001325 0.046346 0.037634 -0.021396 -0.990983 + 13 H 0.000001 0.000031 0.000028 -0.000999 -0.004839 + 14 H 0.000000 0.000003 0.000001 0.000280 0.059418 + 15 H 0.000001 0.000031 0.000031 -0.001023 -0.005232 + 16 H 0.014471 0.015660 0.000001 -0.000004 0.006814 + 17 H -0.031176 0.002358 0.000000 0.000000 0.000023 + 18 H -0.031258 0.002419 0.000000 0.000000 0.000022 + 19 H 0.751046 0.008051 0.000002 -0.000003 -0.000160 + 20 H 0.008051 1.208987 -0.000527 0.001992 0.001947 + 21 H 0.000002 -0.000527 1.067285 -0.514256 0.004503 + 22 H -0.000003 0.001992 -0.514256 1.338703 0.010139 + 23 H -0.000160 0.001947 0.004503 0.010139 2.734211 + Atomic-Atomic Spin Densities. + 1 2 3 4 5 6 + 1 C 0.001114 -0.000680 -0.003138 0.003684 -0.000494 0.000008 + 2 O -0.000680 -0.005710 -0.012029 0.013114 -0.005374 -0.000041 + 3 C -0.003138 -0.012029 -0.390969 -0.056875 0.050449 0.000119 + 4 C 0.003684 0.013114 -0.056875 0.753036 -0.077540 0.003954 + 5 N -0.000494 -0.005374 0.050449 -0.077540 0.092987 -0.017400 + 6 C 0.000008 -0.000041 0.000119 0.003954 -0.017400 -0.028605 + 7 C -0.000500 -0.003106 0.065079 -0.019060 -0.023593 0.011519 + 8 C -0.000754 0.000964 -0.039922 0.043324 0.013999 0.002006 + 9 C -0.000125 -0.001261 -0.003553 -0.002624 0.001987 -0.000273 + 10 N 0.000016 0.000047 -0.000694 -0.000077 -0.000233 -0.000000 + 11 O 0.000005 0.000124 -0.000553 0.000078 -0.001080 -0.000010 + 12 C 0.000411 0.019811 0.026004 -0.055070 0.017690 -0.000191 + 13 H 0.000130 0.002125 -0.000075 0.000989 0.000061 0.000000 + 14 H 0.001248 -0.001865 0.001989 -0.000458 0.000018 0.000000 + 15 H 0.000082 0.002235 -0.000142 0.001013 0.000061 0.000000 + 16 H 0.000532 0.005213 0.049389 0.040664 0.026473 -0.001515 + 17 H -0.000002 0.000008 -0.000761 0.002442 -0.000888 0.003154 + 18 H -0.000002 0.000008 -0.000757 0.002445 -0.000921 0.003160 + 19 H 0.000001 0.000003 -0.000714 -0.001861 0.007947 0.000772 + 20 H 0.000024 0.000672 -0.013516 0.000873 0.037800 0.003441 + 21 H -0.000002 -0.000016 0.000074 -0.000002 0.000019 -0.000000 + 22 H 0.000053 0.000051 0.000311 0.000010 0.000085 0.000000 + 23 H -0.000775 -0.015672 0.017465 -0.012938 -0.005155 0.000092 + 7 8 9 10 11 12 + 1 C -0.000500 -0.000754 -0.000125 0.000016 0.000005 0.000411 + 2 O -0.003106 0.000964 -0.001261 0.000047 0.000124 0.019811 + 3 C 0.065079 -0.039922 -0.003553 -0.000694 -0.000553 0.026004 + 4 C -0.019060 0.043324 -0.002624 -0.000077 0.000078 -0.055070 + 5 N -0.023593 0.013999 0.001987 -0.000233 -0.001080 0.017690 + 6 C 0.011519 0.002006 -0.000273 -0.000000 -0.000010 -0.000191 + 7 C -0.109498 -0.004707 0.001616 -0.000792 -0.005287 0.007792 + 8 C -0.004707 0.242139 0.029632 -0.002977 -0.008564 -0.073199 + 9 C 0.001616 0.029632 0.029753 -0.003100 -0.014850 -0.030603 + 10 N -0.000792 -0.002977 -0.003100 0.004705 0.002417 0.002549 + 11 O -0.005287 -0.008564 -0.014850 0.002417 0.065379 0.002568 + 12 C 0.007792 -0.073199 -0.030603 0.002549 0.002568 0.673248 + 13 H 0.000053 -0.000389 -0.000002 0.000012 0.000001 -0.001236 + 14 H 0.000019 0.000144 0.000016 -0.000001 -0.000001 0.000002 + 15 H 0.000054 -0.000390 -0.000002 0.000011 0.000001 -0.001185 + 16 H -0.003768 -0.012653 -0.000093 0.000009 -0.000023 -0.013546 + 17 H -0.000414 -0.000215 -0.000018 0.000000 0.000014 -0.000070 + 18 H -0.000398 -0.000218 -0.000018 0.000000 0.000014 -0.000070 + 19 H -0.002598 -0.000719 0.000039 0.000001 0.000003 -0.000094 + 20 H 0.018404 -0.003457 -0.008752 0.000420 0.003848 -0.001619 + 21 H -0.000024 0.000741 -0.001256 0.001023 0.001299 0.000049 + 22 H -0.000201 -0.001863 0.001012 0.000700 0.000347 0.002905 + 23 H -0.007657 -0.041254 0.012296 -0.004218 -0.002481 -0.007849 + 13 14 15 16 17 18 + 1 C 0.000130 0.001248 0.000082 0.000532 -0.000002 -0.000002 + 2 O 0.002125 -0.001865 0.002235 0.005213 0.000008 0.000008 + 3 C -0.000075 0.001989 -0.000142 0.049389 -0.000761 -0.000757 + 4 C 0.000989 -0.000458 0.001013 0.040664 0.002442 0.002445 + 5 N 0.000061 0.000018 0.000061 0.026473 -0.000888 -0.000921 + 6 C 0.000000 0.000000 0.000000 -0.001515 0.003154 0.003160 + 7 C 0.000053 0.000019 0.000054 -0.003768 -0.000414 -0.000398 + 8 C -0.000389 0.000144 -0.000390 -0.012653 -0.000215 -0.000218 + 9 C -0.000002 0.000016 -0.000002 -0.000093 -0.000018 -0.000018 + 10 N 0.000012 -0.000001 0.000011 0.000009 0.000000 0.000000 + 11 O 0.000001 -0.000001 0.000001 -0.000023 0.000014 0.000014 + 12 C -0.001236 0.000002 -0.001185 -0.013546 -0.000070 -0.000070 + 13 H 0.002019 -0.000288 -0.002094 -0.000016 -0.000000 -0.000000 + 14 H -0.000288 -0.001182 -0.000349 -0.000165 0.000000 0.000000 + 15 H -0.002094 -0.000349 0.002099 -0.000016 -0.000000 -0.000000 + 16 H -0.000016 -0.000165 -0.000016 -0.158636 0.002968 0.002967 + 17 H -0.000000 0.000000 -0.000000 0.002968 0.008616 0.000008 + 18 H -0.000000 0.000000 -0.000000 0.002967 0.000008 0.008628 + 19 H -0.000000 -0.000000 -0.000000 -0.000677 -0.000853 -0.000823 + 20 H -0.000002 -0.000001 -0.000002 -0.003486 0.000077 0.000064 + 21 H 0.000002 0.000000 0.000002 0.000000 -0.000000 -0.000000 + 22 H 0.000042 -0.000006 0.000040 -0.000007 0.000000 0.000000 + 23 H 0.000508 0.000169 0.000435 -0.000849 0.000023 0.000023 + 19 20 21 22 23 + 1 C 0.000001 0.000024 -0.000002 0.000053 -0.000775 + 2 O 0.000003 0.000672 -0.000016 0.000051 -0.015672 + 3 C -0.000714 -0.013516 0.000074 0.000311 0.017465 + 4 C -0.001861 0.000873 -0.000002 0.000010 -0.012938 + 5 N 0.007947 0.037800 0.000019 0.000085 -0.005155 + 6 C 0.000772 0.003441 -0.000000 0.000000 0.000092 + 7 C -0.002598 0.018404 -0.000024 -0.000201 -0.007657 + 8 C -0.000719 -0.003457 0.000741 -0.001863 -0.041254 + 9 C 0.000039 -0.008752 -0.001256 0.001012 0.012296 + 10 N 0.000001 0.000420 0.001023 0.000700 -0.004218 + 11 O 0.000003 0.003848 0.001299 0.000347 -0.002481 + 12 C -0.000094 -0.001619 0.000049 0.002905 -0.007849 + 13 H -0.000000 -0.000002 0.000002 0.000042 0.000508 + 14 H -0.000000 -0.000001 0.000000 -0.000006 0.000169 + 15 H -0.000000 -0.000002 0.000002 0.000040 0.000435 + 16 H -0.000677 -0.003486 0.000000 -0.000007 -0.000849 + 17 H -0.000853 0.000077 -0.000000 0.000000 0.000023 + 18 H -0.000823 0.000064 -0.000000 0.000000 0.000023 + 19 H -0.000681 -0.001569 -0.000000 -0.000000 0.000017 + 20 H -0.001569 -0.028538 -0.000061 -0.000113 0.000996 + 21 H -0.000000 -0.000061 -0.002252 0.000840 0.000601 + 22 H -0.000000 -0.000113 0.000840 0.000346 -0.001398 + 23 H 0.000017 0.000996 0.000601 -0.001398 -0.012846 + Mulliken charges and spin densities: + 1 2 + 1 C 0.532106 0.000836 + 2 O -0.892805 -0.001380 + 3 C 0.324205 -0.312818 + 4 C 0.008203 0.639121 + 5 N -0.924064 0.116898 + 6 C 0.781487 -0.019808 + 7 C 0.680072 -0.077068 + 8 C -1.133516 0.141668 + 9 C 0.934549 0.009821 + 10 N -0.002735 -0.000182 + 11 O -0.752047 0.043249 + 12 C 0.235794 0.568297 + 13 H 0.320057 0.001841 + 14 H -0.539541 -0.000712 + 15 H 0.319054 0.001854 + 16 H -0.234007 -0.067236 + 17 H 0.113350 0.014090 + 18 H 0.112846 0.014109 + 19 H -0.105967 -0.001808 + 20 H 0.083075 0.005504 + 21 H 0.010763 0.001039 + 22 H -0.107599 0.003153 + 23 H 0.236720 -0.080466 + Sum of Mulliken charges = -0.00000 1.00000 + Mulliken charges and spin densities with hydrogens summed into heavy atoms: + 1 2 + 1 C 0.631676 0.003818 + 2 O -0.892805 -0.001380 + 3 C 0.324205 -0.312818 + 4 C -0.225803 0.571884 + 5 N -0.924064 0.116898 + 6 C 0.901716 0.006583 + 7 C 0.763147 -0.071564 + 8 C -1.133516 0.141668 + 9 C 0.934549 0.009821 + 10 N -0.099572 0.004009 + 11 O -0.752047 0.043249 + 12 C 0.472514 0.487831 + APT charges: + 1 + 1 C 0.600799 + 2 O -1.142471 + 3 C 0.849579 + 4 C -0.279492 + 5 N -0.758245 + 6 C 0.492720 + 7 C 0.739638 + 8 C -0.883221 + 9 C 2.134328 + 10 N -1.154493 + 11 O -1.287542 + 12 C -0.241737 + 13 H -0.020458 + 14 H 0.011182 + 15 H -0.020438 + 16 H 0.125488 + 17 H -0.042216 + 18 H -0.042379 + 19 H 0.030977 + 20 H 0.147984 + 21 H 0.313821 + 22 H 0.318497 + 23 H 0.107680 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.571084 + 2 O -1.142471 + 3 C 0.849579 + 4 C -0.154004 + 5 N -0.758245 + 6 C 0.439103 + 7 C 0.887622 + 8 C -0.883221 + 9 C 2.134328 + 10 N -0.522175 + 11 O -1.287542 + 12 C -0.134057 + Electronic spatial extent (au): = 2373.7817 + Charge= -0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 4.2904 Y= -1.0485 Z= 0.0172 Tot= 4.4166 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -86.9157 YY= -40.9749 ZZ= -74.9371 + XY= 3.8564 XZ= -0.0499 YZ= -0.0408 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -19.3065 YY= 26.6343 ZZ= -7.3279 + XY= 3.8564 XZ= -0.0499 YZ= -0.0408 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 66.3117 YYY= -2.7157 ZZZ= 0.0033 XYY= -3.7494 + XXY= -34.2310 XXZ= 0.1235 XZZ= 1.7343 YZZ= 0.6296 + YYZ= 0.1184 XYZ= 0.0949 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -1903.3999 YYYY= -1041.7971 ZZZZ= -92.1024 XXXY= 47.9149 + XXXZ= -0.4209 YYYX= 38.9396 YYYZ= -0.3363 ZZZX= -0.0377 + ZZZY= -0.0389 XXYY= -360.1697 XXZZ= -310.2423 YYZZ= -235.5721 + XXYZ= -0.2106 YYXZ= -0.2729 ZZXY= -3.3163 + N-N= 6.960451374267D+02 E-N=-2.720593133425D+03 KE= 5.644983134527D+02 + Exact polarizability: 223.783 26.487 230.308 0.020 0.007 112.515 + Approx polarizability: 219.147 20.587 222.530 0.028 0.013 113.670 + Isotropic Fermi Contact Couplings + Atom a.u. MegaHertz Gauss 10(-4) cm-1 + 1 C(13) -0.00018 -0.19835 -0.07078 -0.06616 + 2 O(17) -0.01067 6.46758 2.30779 2.15735 + 3 C(13) -0.05471 -61.50245 -21.94560 -20.51501 + 4 C(13) 0.07789 87.56220 31.24437 29.20760 + 5 N(14) 0.05473 17.68380 6.31002 5.89868 + 6 C(13) -0.01055 -11.86058 -4.23215 -3.95626 + 7 C(13) -0.02094 -23.54002 -8.39966 -7.85210 + 8 C(13) 0.00666 7.48984 2.67256 2.49834 + 9 C(13) -0.00413 -4.63879 -1.65523 -1.54733 + 10 N(14) -0.00146 -0.47171 -0.16832 -0.15734 + 11 O(17) 0.01993 -12.08417 -4.31193 -4.03084 + 12 C(13) 0.06862 77.14688 27.52792 25.73343 + 13 H(1) -0.00010 -0.43910 -0.15668 -0.14647 + 14 H(1) -0.00002 -0.09884 -0.03527 -0.03297 + 15 H(1) -0.00010 -0.43832 -0.15640 -0.14621 + 16 H(1) -0.00833 -37.25497 -13.29350 -12.42692 + 17 H(1) 0.00360 16.07918 5.73745 5.36344 + 18 H(1) 0.00360 16.10141 5.74538 5.37085 + 19 H(1) -0.00000 -0.01644 -0.00587 -0.00548 + 20 H(1) 0.00036 1.61760 0.57720 0.53957 + 21 H(1) -0.00020 -0.90519 -0.32299 -0.30194 + 22 H(1) -0.00011 -0.50168 -0.17901 -0.16734 + 23 H(1) -0.00701 -31.31738 -11.17482 -10.44635 + -------------------------------------------------------- + Center ---- Spin Dipole Couplings ---- + 3XX-RR 3YY-RR 3ZZ-RR + -------------------------------------------------------- + 1 Atom 0.001312 -0.003370 0.002058 + 2 Atom 0.043079 0.036069 -0.079148 + 3 Atom 0.058024 0.069125 -0.127149 + 4 Atom -0.260516 -0.265100 0.525617 + 5 Atom -0.236079 -0.233691 0.469770 + 6 Atom -0.003467 0.010824 -0.007358 + 7 Atom 0.025993 0.023659 -0.049652 + 8 Atom -0.067627 -0.076803 0.144430 + 9 Atom -0.010449 -0.021490 0.031939 + 10 Atom -0.003953 -0.004974 0.008927 + 11 Atom -0.103414 -0.105710 0.209124 + 12 Atom -0.229092 -0.221493 0.450585 + 13 Atom 0.001601 0.000803 -0.002403 + 14 Atom 0.001527 -0.000345 -0.001182 + 15 Atom 0.001602 0.000805 -0.002407 + 16 Atom 0.013888 -0.016418 0.002531 + 17 Atom -0.003686 0.007394 -0.003708 + 18 Atom -0.003683 0.007384 -0.003701 + 19 Atom -0.001898 0.005342 -0.003444 + 20 Atom 0.003246 0.002246 -0.005492 + 21 Atom 0.001335 0.000401 -0.001735 + 22 Atom 0.000393 0.002772 -0.003165 + 23 Atom -0.031627 0.029751 0.001876 + -------------------------------------------------------- + XY XZ YZ + -------------------------------------------------------- + 1 Atom -0.003530 -0.000003 -0.000007 + 2 Atom -0.006013 0.000008 0.000031 + 3 Atom 0.008660 -0.000002 0.000067 + 4 Atom 0.003109 -0.000050 -0.000035 + 5 Atom -0.001953 -0.000107 0.000055 + 6 Atom -0.002387 0.000001 -0.000003 + 7 Atom 0.007327 0.000021 0.000043 + 8 Atom -0.001910 0.000095 -0.000045 + 9 Atom 0.000455 0.000000 0.000073 + 10 Atom 0.003891 -0.000069 0.000134 + 11 Atom 0.000356 -0.000283 0.000354 + 12 Atom 0.000233 -0.000016 -0.000451 + 13 Atom -0.003946 -0.000914 0.001333 + 14 Atom -0.001419 -0.000001 0.000000 + 15 Atom -0.003949 0.000910 -0.001330 + 16 Atom 0.031512 -0.000007 -0.000003 + 17 Atom -0.000074 -0.000146 0.003462 + 18 Atom -0.000079 0.000147 -0.003470 + 19 Atom -0.004460 0.000000 0.000001 + 20 Atom 0.000222 0.000003 0.000001 + 21 Atom 0.002496 -0.000006 0.000000 + 22 Atom 0.003919 0.000003 -0.000016 + 23 Atom 0.001937 -0.000004 0.000016 + -------------------------------------------------------- + + + --------------------------------------------------------------------------------- + Anisotropic Spin Dipole Couplings in Principal Axis System + --------------------------------------------------------------------------------- + + Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes + + Baa -0.0053 -0.706 -0.252 -0.236 0.4729 0.8811 0.0010 + 1 C(13) Bbb 0.0021 0.276 0.099 0.092 -0.0010 -0.0006 1.0000 + Bcc 0.0032 0.430 0.154 0.144 0.8811 -0.4729 0.0006 + + Baa -0.0791 5.727 2.044 1.910 -0.0001 -0.0003 1.0000 + 2 O(17) Bbb 0.0326 -2.360 -0.842 -0.787 0.4982 0.8671 0.0003 + Bcc 0.0465 -3.367 -1.201 -1.123 0.8671 -0.4982 -0.0001 + + Baa -0.1271 -17.062 -6.088 -5.691 0.0000 -0.0003 1.0000 + 3 C(13) Bbb 0.0533 7.151 2.552 2.385 0.8774 -0.4798 -0.0002 + Bcc 0.0739 9.911 3.537 3.306 0.4798 0.8774 0.0003 + + Baa -0.2667 -35.785 -12.769 -11.936 -0.4509 0.8926 0.0000 + 4 C(13) Bbb -0.2589 -34.748 -12.399 -11.591 0.8926 0.4509 0.0001 + Bcc 0.5256 70.533 25.168 23.527 -0.0001 -0.0000 1.0000 + + Baa -0.2372 -9.147 -3.264 -3.051 0.8722 0.4891 0.0001 + 5 N(14) Bbb -0.2326 -8.971 -3.201 -2.992 -0.4891 0.8722 -0.0001 + Bcc 0.4698 18.118 6.465 6.044 -0.0002 0.0001 1.0000 + + Baa -0.0074 -0.987 -0.352 -0.329 -0.0001 0.0002 1.0000 + 6 C(13) Bbb -0.0039 -0.517 -0.185 -0.173 0.9870 0.1605 0.0000 + Bcc 0.0112 1.505 0.537 0.502 -0.1605 0.9870 -0.0002 + + Baa -0.0497 -6.663 -2.377 -2.222 -0.0002 -0.0006 1.0000 + 7 C(13) Bbb 0.0174 2.336 0.833 0.779 -0.6491 0.7607 0.0003 + Bcc 0.0322 4.327 1.544 1.443 0.7607 0.6491 0.0005 + + Baa -0.0772 -10.357 -3.696 -3.455 0.1959 0.9806 0.0001 + 8 C(13) Bbb -0.0672 -9.024 -3.220 -3.010 0.9806 -0.1959 -0.0005 + Bcc 0.1444 19.381 6.916 6.465 0.0004 -0.0002 1.0000 + + Baa -0.0215 -2.886 -1.030 -0.963 -0.0411 0.9992 -0.0014 + 9 C(13) Bbb -0.0104 -1.400 -0.499 -0.467 0.9992 0.0411 -0.0001 + Bcc 0.0319 4.286 1.529 1.430 0.0000 0.0014 1.0000 + + Baa -0.0084 -0.324 -0.115 -0.108 -0.6595 0.7517 -0.0085 + 10 N(14) Bbb -0.0005 -0.021 -0.007 -0.007 0.7517 0.6595 -0.0039 + Bcc 0.0089 0.344 0.123 0.115 -0.0027 0.0089 1.0000 + + Baa -0.1058 7.653 2.731 2.553 -0.1499 0.9887 -0.0012 + 11 O(17) Bbb -0.1034 7.479 2.669 2.495 0.9887 0.1499 0.0007 + Bcc 0.2091 -15.132 -5.400 -5.048 -0.0009 0.0011 1.0000 + + Baa -0.2291 -30.743 -10.970 -10.255 0.9995 -0.0307 0.0000 + 12 C(13) Bbb -0.2215 -29.721 -10.605 -9.914 0.0307 0.9995 0.0007 + Bcc 0.4506 60.464 21.575 20.169 -0.0000 -0.0007 1.0000 + + Baa -0.0031 -1.660 -0.592 -0.554 -0.3949 -0.6270 0.6716 + 13 H(1) Bbb -0.0024 -1.265 -0.452 -0.422 0.5689 0.4071 0.7146 + Bcc 0.0055 2.925 1.044 0.976 0.7214 -0.6642 -0.1959 + + Baa -0.0012 -0.631 -0.225 -0.210 0.0015 0.0024 1.0000 + 14 H(1) Bbb -0.0011 -0.592 -0.211 -0.197 0.4740 0.8805 -0.0029 + Bcc 0.0023 1.222 0.436 0.408 0.8805 -0.4740 -0.0002 + + Baa -0.0031 -1.661 -0.593 -0.554 0.3952 0.6266 0.6717 + 15 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 -0.5685 -0.4074 0.7147 + Bcc 0.0055 2.927 1.044 0.976 0.7215 -0.6643 0.1952 + + Baa -0.0362 -19.331 -6.898 -6.448 -0.5323 0.8466 -0.0000 + 16 H(1) Bbb 0.0025 1.350 0.482 0.450 0.0002 0.0002 1.0000 + Bcc 0.0337 17.981 6.416 5.998 0.8466 0.5323 -0.0002 + + Baa -0.0047 -2.515 -0.897 -0.839 0.1157 -0.2724 0.9552 + 17 H(1) Bbb -0.0037 -1.960 -0.699 -0.654 0.9932 0.0407 -0.1087 + Bcc 0.0084 4.475 1.597 1.493 -0.0092 0.9613 0.2753 + + Baa -0.0047 -2.514 -0.897 -0.839 -0.1154 0.2732 0.9550 + 18 H(1) Bbb -0.0037 -1.958 -0.699 -0.653 0.9933 0.0411 0.1083 + Bcc 0.0084 4.472 1.596 1.492 -0.0096 0.9611 -0.2761 + + Baa -0.0040 -2.146 -0.766 -0.716 0.9028 0.4300 -0.0007 + 19 H(1) Bbb -0.0034 -1.838 -0.656 -0.613 0.0007 0.0003 1.0000 + Bcc 0.0075 3.983 1.421 1.329 -0.4300 0.9028 0.0000 + + Baa -0.0055 -2.930 -1.046 -0.977 -0.0003 -0.0002 1.0000 + 20 H(1) Bbb 0.0022 1.173 0.419 0.391 -0.2076 0.9782 0.0001 + Bcc 0.0033 1.757 0.627 0.586 0.9782 0.2076 0.0003 + + Baa -0.0017 -0.926 -0.330 -0.309 0.0414 -0.0485 0.9980 + 21 H(1) Bbb -0.0017 -0.892 -0.318 -0.298 -0.6375 0.7678 0.0637 + Bcc 0.0034 1.818 0.649 0.606 0.7694 0.6388 -0.0009 + + Baa -0.0032 -1.689 -0.603 -0.563 -0.0136 0.0116 0.9998 + 22 H(1) Bbb -0.0025 -1.340 -0.478 -0.447 0.8032 -0.5955 0.0178 + Bcc 0.0057 3.029 1.081 1.011 0.5956 0.8033 -0.0013 + + Baa -0.0317 -16.907 -6.033 -5.640 0.9995 -0.0315 0.0001 + 23 H(1) Bbb 0.0019 1.001 0.357 0.334 -0.0001 -0.0006 1.0000 + Bcc 0.0298 15.906 5.676 5.306 0.0315 0.9995 0.0006 + + + --------------------------------------------------------------------------------- + + 1 Symmetry operations used in ECPInt. + ECPInt: NShTT= 10153 NPrTT= 28155 LenC2= 9943 LenP2D= 22501. + LDataN: DoStor=T MaxTD1= 6 Len= 172 + D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. + Full mass-weighted force constant matrix: + Low frequencies --- -11.2687 -0.0010 -0.0006 -0.0005 10.1774 12.9618 + Low frequencies --- 60.8902 81.6699 121.5885 + Diagonal vibrational polarizability: + 48.3595156 41.9820793 429.3462150 + Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering + activities (A**4/AMU), depolarization ratios for plane and unpolarized + incident light, reduced masses (AMU), force constants (mDyne/A), + and normal coordinates: + 1 2 3 + A A A + Frequencies -- 60.4111 81.5910 121.5872 + Red. masses -- 4.0850 3.0448 2.0860 + Frc consts -- 0.0088 0.0119 0.0182 + IR Inten -- 22.9055 24.7372 1.4881 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.16 0.00 -0.00 0.25 0.00 0.00 0.03 + 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.18 0.00 0.00 -0.11 + 3 6 0.00 0.00 -0.02 -0.00 -0.00 -0.13 0.00 -0.00 0.00 + 4 6 0.00 0.00 -0.03 -0.00 -0.00 -0.11 0.00 -0.00 0.01 + 5 7 0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.11 + 6 6 0.00 0.00 -0.08 -0.00 0.00 0.18 -0.00 -0.00 -0.11 + 7 6 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.13 + 8 6 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.00 -0.00 0.11 + 9 6 0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.01 + 10 7 -0.00 -0.00 -0.30 0.00 0.00 0.06 -0.00 -0.00 -0.07 + 11 8 -0.00 0.00 0.32 -0.00 -0.00 -0.05 0.00 0.00 -0.10 + 12 6 0.00 0.00 -0.03 -0.00 -0.00 -0.08 0.00 -0.00 0.09 + 13 1 0.02 -0.11 0.20 -0.03 -0.29 0.40 -0.09 -0.10 0.12 + 14 1 -0.00 -0.00 0.21 0.00 -0.00 0.29 0.00 0.00 -0.06 + 15 1 -0.02 0.11 0.20 0.03 0.29 0.40 0.09 0.10 0.12 + 16 1 0.00 0.00 -0.02 -0.00 -0.00 -0.11 0.00 0.00 -0.05 + 17 1 0.02 0.03 -0.10 -0.04 -0.12 0.25 0.42 0.10 -0.40 + 18 1 -0.02 -0.03 -0.10 0.04 0.12 0.25 -0.42 -0.10 -0.40 + 19 1 0.00 0.00 -0.06 -0.00 -0.00 0.20 0.00 -0.00 0.32 + 20 1 0.00 0.00 0.03 -0.00 -0.00 0.08 0.00 -0.00 0.13 + 21 1 -0.00 -0.00 -0.35 0.00 0.00 0.10 -0.00 0.00 -0.14 + 22 1 0.00 -0.00 -0.68 0.00 0.00 0.14 -0.00 -0.00 0.07 + 23 1 0.00 0.00 -0.01 -0.00 -0.00 -0.09 -0.00 -0.00 0.07 + 4 5 6 + A A A + Frequencies -- 139.7152 149.0744 167.5199 + Red. masses -- 2.2080 4.2774 1.8326 + Frc consts -- 0.0254 0.0560 0.0303 + IR Inten -- 1.1308 4.2138 0.0006 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.03 -0.27 -0.08 -0.00 -0.00 -0.00 -0.02 + 2 8 0.00 0.00 -0.04 -0.08 -0.07 -0.00 -0.00 -0.00 0.12 + 3 6 0.00 -0.00 0.03 -0.02 0.04 0.00 0.00 0.00 -0.00 + 4 6 0.00 0.00 -0.13 0.02 0.04 -0.00 0.00 0.00 -0.18 + 5 7 -0.00 -0.00 -0.07 0.03 0.07 -0.00 0.00 0.00 -0.06 + 6 6 -0.00 -0.00 0.04 0.09 0.07 -0.00 -0.00 0.00 0.11 + 7 6 0.00 -0.00 0.03 0.00 0.10 0.00 0.00 0.00 -0.05 + 8 6 0.00 -0.00 0.14 -0.01 0.10 0.00 0.00 0.00 -0.03 + 9 6 -0.00 -0.00 0.01 0.05 -0.04 0.00 0.00 -0.00 -0.01 + 10 7 -0.00 0.00 -0.08 0.26 -0.06 -0.00 0.00 -0.00 0.00 + 11 8 0.00 0.00 -0.05 -0.05 -0.20 -0.00 0.00 -0.00 0.01 + 12 6 0.00 -0.00 0.22 -0.04 0.10 0.00 0.00 0.00 0.06 + 13 1 -0.16 -0.01 0.06 -0.34 -0.01 0.00 0.03 0.09 -0.07 + 14 1 0.00 0.00 -0.22 -0.31 -0.23 -0.00 -0.00 -0.00 -0.01 + 15 1 0.16 0.01 0.06 -0.33 -0.01 0.00 -0.03 -0.09 -0.07 + 16 1 -0.00 0.00 -0.29 0.03 0.03 -0.00 0.00 0.00 -0.22 + 17 1 -0.35 -0.04 0.27 0.10 0.05 0.00 0.40 -0.15 -0.07 + 18 1 0.35 0.04 0.27 0.10 0.05 0.00 -0.40 0.15 -0.07 + 19 1 -0.00 -0.00 -0.34 0.10 0.11 -0.00 0.00 -0.00 0.65 + 20 1 -0.00 -0.00 -0.01 0.02 0.14 0.00 0.00 0.00 -0.02 + 21 1 -0.00 0.00 -0.21 0.33 -0.20 -0.00 0.00 -0.00 -0.02 + 22 1 -0.00 -0.00 -0.08 0.35 0.06 -0.00 0.00 -0.00 -0.10 + 23 1 0.00 -0.00 0.37 -0.07 0.10 0.00 0.00 0.00 0.21 + 7 8 9 + A A A + Frequencies -- 225.5578 240.3134 248.5279 + Red. masses -- 1.6416 3.4751 1.2659 + Frc consts -- 0.0492 0.1182 0.0461 + IR Inten -- 77.6012 21.8698 216.9673 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 0.01 0.22 0.07 -0.00 -0.00 -0.00 -0.00 + 2 8 -0.00 0.00 0.06 -0.04 0.05 -0.00 0.00 -0.00 0.01 + 3 6 -0.00 -0.00 -0.05 -0.08 -0.05 0.00 0.00 0.00 0.02 + 4 6 -0.00 -0.00 -0.11 -0.04 -0.06 0.00 0.00 0.00 0.03 + 5 7 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.02 + 6 6 0.00 -0.00 -0.02 0.26 -0.01 0.00 -0.00 0.00 0.01 + 7 6 -0.00 0.00 0.14 -0.03 0.07 -0.00 0.00 -0.00 -0.05 + 8 6 -0.00 0.00 0.07 -0.09 0.06 -0.00 0.00 -0.00 -0.02 + 9 6 -0.00 0.00 0.03 -0.08 -0.00 0.00 0.00 0.00 0.02 + 10 7 0.00 -0.00 -0.08 0.03 -0.01 -0.00 0.00 -0.00 -0.12 + 11 8 -0.00 -0.00 -0.02 -0.16 -0.10 0.00 0.00 0.00 0.04 + 12 6 -0.00 -0.00 -0.06 -0.11 -0.00 0.00 0.00 -0.00 -0.01 + 13 1 0.37 0.06 -0.22 0.29 -0.03 0.00 -0.25 -0.01 0.14 + 14 1 0.00 0.00 0.44 0.27 0.27 -0.01 -0.00 -0.00 -0.30 + 15 1 -0.37 -0.06 -0.22 0.31 -0.03 0.00 0.25 0.01 0.14 + 16 1 -0.00 -0.00 -0.11 -0.01 -0.12 0.00 -0.00 0.00 0.02 + 17 1 -0.09 0.03 0.02 0.33 -0.12 -0.00 0.03 -0.03 0.00 + 18 1 0.09 -0.03 0.02 0.33 -0.12 0.00 -0.04 0.03 0.00 + 19 1 0.00 0.00 -0.14 0.34 0.18 0.00 -0.00 -0.00 0.07 + 20 1 -0.00 0.00 0.24 0.01 0.14 -0.00 0.00 -0.00 -0.06 + 21 1 0.00 0.00 0.15 0.07 -0.09 0.01 0.00 0.00 0.43 + 22 1 -0.00 0.00 0.48 0.08 0.05 0.01 -0.00 0.00 0.72 + 23 1 -0.00 -0.00 -0.10 -0.13 -0.00 0.00 0.00 -0.00 0.04 + 10 11 12 + A A A + Frequencies -- 281.7729 338.5811 378.6576 + Red. masses -- 1.9915 3.2716 3.7126 + Frc consts -- 0.0932 0.2210 0.3136 + IR Inten -- 4.3172 5.3213 6.8298 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.01 0.17 -0.13 -0.00 0.00 -0.00 0.00 + 2 8 0.00 -0.00 0.13 -0.05 -0.12 -0.00 0.00 -0.00 -0.02 + 3 6 0.00 0.00 -0.05 -0.04 -0.08 0.00 0.00 0.00 -0.00 + 4 6 0.00 0.00 -0.11 -0.02 -0.06 -0.00 0.00 0.00 -0.15 + 5 7 -0.00 0.00 0.04 -0.01 0.01 -0.00 0.00 0.00 0.32 + 6 6 0.00 -0.00 -0.03 -0.20 0.02 0.00 -0.00 0.00 -0.02 + 7 6 -0.00 -0.00 0.15 -0.01 0.04 -0.00 0.00 0.00 -0.03 + 8 6 0.00 0.00 -0.02 -0.01 0.07 0.00 -0.00 0.00 -0.26 + 9 6 -0.00 -0.00 -0.01 0.01 0.11 0.00 -0.00 0.00 -0.12 + 10 7 -0.00 0.00 0.04 0.20 0.11 0.00 -0.00 -0.00 0.01 + 11 8 -0.00 0.00 -0.02 -0.02 0.06 -0.00 -0.00 -0.00 0.06 + 12 6 0.00 0.00 -0.15 -0.07 -0.02 0.00 0.00 0.00 0.13 + 13 1 -0.42 0.05 0.21 0.24 -0.21 -0.00 0.08 -0.01 -0.04 + 14 1 0.00 0.00 -0.52 0.22 0.07 -0.00 0.00 -0.00 0.11 + 15 1 0.42 -0.05 0.21 0.25 -0.21 0.00 -0.08 0.00 -0.04 + 16 1 0.00 0.00 -0.05 -0.01 -0.08 -0.00 0.00 0.00 -0.29 + 17 1 -0.08 0.07 -0.01 -0.27 0.13 0.00 -0.12 0.27 -0.06 + 18 1 0.08 -0.07 -0.01 -0.27 0.13 -0.00 0.12 -0.26 -0.06 + 19 1 -0.00 0.00 -0.16 -0.27 -0.16 0.00 -0.00 -0.00 -0.30 + 20 1 -0.00 -0.00 0.31 -0.01 0.03 -0.00 0.00 0.00 -0.04 + 21 1 0.00 -0.00 -0.13 0.28 -0.08 -0.00 -0.00 0.00 0.47 + 22 1 0.00 -0.00 -0.19 0.32 0.26 -0.00 0.00 0.00 -0.02 + 23 1 0.00 0.00 -0.07 -0.10 -0.02 -0.00 0.00 0.00 0.42 + 13 14 15 + A A A + Frequencies -- 386.4194 447.2675 494.3160 + Red. masses -- 5.9474 4.2050 4.6609 + Frc consts -- 0.5232 0.4956 0.6710 + IR Inten -- 0.5296 7.5754 5.1180 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.09 0.14 0.00 0.10 -0.14 -0.00 -0.05 0.17 0.00 + 2 8 -0.11 0.11 -0.00 -0.11 -0.12 0.00 -0.16 0.09 0.00 + 3 6 -0.16 -0.06 0.00 -0.06 0.00 -0.00 -0.18 -0.07 0.00 + 4 6 -0.22 -0.09 -0.00 -0.07 0.05 0.00 0.10 -0.07 -0.00 + 5 7 -0.14 -0.04 0.00 -0.05 0.16 0.00 0.23 0.07 0.00 + 6 6 0.13 -0.07 -0.00 0.03 0.21 -0.00 -0.07 0.11 -0.00 + 7 6 -0.10 -0.06 -0.00 -0.04 0.09 -0.00 0.26 -0.02 -0.00 + 8 6 0.06 -0.06 -0.00 0.04 0.04 -0.00 0.04 -0.03 -0.00 + 9 6 0.15 0.02 -0.00 0.12 -0.12 0.00 0.02 -0.01 0.00 + 10 7 0.19 0.02 0.00 -0.13 -0.12 0.00 -0.02 -0.02 0.00 + 11 8 0.27 0.18 0.00 0.19 -0.04 -0.00 -0.01 -0.06 0.00 + 12 6 -0.07 -0.16 0.00 -0.03 0.02 -0.00 -0.09 -0.18 0.00 + 13 1 -0.09 0.13 0.00 0.20 -0.24 -0.00 -0.02 0.12 0.00 + 14 1 -0.09 0.14 0.00 0.16 0.08 0.00 -0.04 0.24 0.00 + 15 1 -0.09 0.13 -0.00 0.20 -0.24 0.00 -0.02 0.12 -0.00 + 16 1 -0.19 -0.14 -0.00 -0.05 0.02 0.00 0.26 -0.33 -0.00 + 17 1 0.22 -0.20 -0.00 0.06 0.17 -0.00 -0.19 0.27 0.01 + 18 1 0.22 -0.21 0.00 0.06 0.17 -0.00 -0.19 0.27 -0.01 + 19 1 0.22 0.16 -0.00 0.06 0.28 -0.00 -0.19 -0.19 -0.00 + 20 1 -0.16 -0.15 -0.00 -0.08 0.03 -0.00 0.27 -0.01 -0.00 + 21 1 0.24 -0.08 0.00 -0.27 0.18 0.00 -0.07 0.07 -0.00 + 22 1 0.25 0.10 -0.00 -0.32 -0.39 0.00 -0.08 -0.10 0.00 + 23 1 -0.09 -0.15 0.00 -0.07 0.02 0.00 -0.09 -0.18 -0.00 + 16 17 18 + A A A + Frequencies -- 521.6745 559.2600 561.5470 + Red. masses -- 1.4776 1.1554 5.3500 + Frc consts -- 0.2369 0.2129 0.9940 + IR Inten -- 36.7733 63.5579 5.7682 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.04 -0.00 + 2 8 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.21 0.01 -0.00 + 3 6 0.00 -0.00 -0.12 -0.00 0.00 -0.01 0.06 -0.12 0.00 + 4 6 -0.00 -0.00 -0.09 0.01 0.00 0.01 -0.18 -0.07 -0.00 + 5 7 0.00 -0.00 0.07 0.00 -0.01 -0.06 -0.09 0.17 -0.01 + 6 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.04 0.27 -0.00 + 7 6 0.00 0.00 -0.08 0.00 0.00 0.06 -0.00 -0.04 0.01 + 8 6 0.00 0.00 0.07 -0.00 0.00 0.03 0.11 -0.07 0.00 + 9 6 0.00 0.00 0.04 0.00 -0.00 -0.05 -0.04 0.08 -0.01 + 10 7 0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.11 -0.00 + 11 8 -0.00 -0.00 -0.01 0.01 0.00 -0.02 -0.15 -0.07 -0.00 + 12 6 -0.00 -0.00 0.02 -0.00 0.01 0.01 0.09 -0.26 0.01 + 13 1 -0.01 0.02 -0.00 0.01 -0.00 -0.01 -0.15 0.08 0.00 + 14 1 -0.00 -0.00 -0.02 0.00 0.01 0.01 -0.10 -0.31 0.00 + 15 1 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.15 0.08 -0.00 + 16 1 0.00 -0.00 0.92 0.01 0.00 0.32 -0.14 -0.14 0.06 + 17 1 -0.02 0.04 -0.01 0.01 -0.04 0.00 0.07 0.21 0.00 + 18 1 0.01 -0.04 -0.01 -0.01 0.03 0.00 0.07 0.22 -0.00 + 19 1 -0.00 -0.00 -0.03 -0.00 -0.01 0.02 0.07 0.37 0.00 + 20 1 0.00 0.00 -0.22 0.01 0.01 0.10 -0.14 -0.24 0.02 + 21 1 -0.00 0.00 -0.17 0.00 -0.00 0.80 0.01 0.09 0.13 + 22 1 -0.00 -0.00 0.09 0.00 -0.00 -0.45 0.02 0.13 -0.07 + 23 1 -0.00 -0.00 0.11 -0.00 0.01 0.17 0.03 -0.26 -0.00 + 19 20 21 + A A A + Frequencies -- 575.8911 605.1331 616.1876 + Red. masses -- 1.6195 3.3040 1.6052 + Frc consts -- 0.3165 0.7128 0.3591 + IR Inten -- 1.6327 13.2056 53.8592 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 -0.01 0.05 -0.00 0.00 -0.00 -0.00 + 2 8 0.00 0.00 0.03 0.14 0.05 -0.00 -0.00 -0.00 -0.03 + 3 6 0.00 -0.00 -0.13 0.02 -0.13 0.00 -0.00 0.00 0.03 + 4 6 -0.00 -0.00 0.10 -0.05 -0.15 0.00 0.00 0.00 0.04 + 5 7 -0.00 0.00 0.04 0.01 -0.05 -0.00 -0.00 0.00 -0.10 + 6 6 0.00 0.00 0.00 -0.06 -0.09 -0.00 0.00 0.00 -0.01 + 7 6 -0.00 -0.00 -0.05 -0.07 0.17 0.00 0.00 -0.00 0.11 + 8 6 0.00 -0.00 0.08 0.00 0.18 -0.00 0.00 -0.00 -0.15 + 9 6 0.00 0.00 0.05 0.14 0.03 -0.00 -0.00 0.00 -0.05 + 10 7 0.00 0.00 -0.01 -0.03 0.05 0.00 0.00 0.00 0.02 + 11 8 -0.00 -0.00 -0.02 0.05 -0.12 0.00 -0.00 0.00 0.03 + 12 6 0.00 -0.00 -0.11 -0.07 0.03 0.00 0.00 -0.00 0.01 + 13 1 0.02 0.03 -0.02 -0.11 0.15 0.00 0.03 -0.01 -0.02 + 14 1 -0.00 -0.00 0.03 -0.07 -0.15 0.00 0.00 0.00 0.05 + 15 1 -0.02 -0.02 -0.02 -0.11 0.15 -0.00 -0.03 0.00 -0.02 + 16 1 -0.00 -0.00 -0.39 -0.03 -0.18 0.01 0.00 0.00 0.40 + 17 1 -0.00 0.02 -0.00 -0.12 -0.02 0.00 0.01 -0.06 0.01 + 18 1 0.00 -0.02 -0.00 -0.12 -0.02 -0.00 -0.01 0.05 0.01 + 19 1 0.00 0.00 -0.00 -0.11 -0.21 0.00 0.00 0.00 0.02 + 20 1 -0.00 -0.00 -0.17 -0.01 0.25 0.01 -0.00 -0.00 0.38 + 21 1 0.00 0.00 0.01 -0.22 0.43 -0.00 0.00 -0.00 -0.37 + 22 1 -0.00 0.00 -0.05 -0.28 -0.27 -0.00 0.00 0.00 0.27 + 23 1 -0.00 -0.00 0.87 -0.37 0.04 0.01 0.00 -0.00 0.66 + 22 23 24 + A A A + Frequencies -- 658.9279 713.2157 771.2193 + Red. masses -- 3.7385 6.5705 6.1133 + Frc consts -- 0.9564 1.9692 2.1423 + IR Inten -- 59.5080 61.8350 11.5884 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 + 2 8 -0.16 -0.03 0.00 -0.00 0.00 -0.12 -0.00 -0.00 0.01 + 3 6 -0.03 0.09 -0.00 -0.00 -0.00 0.52 0.00 0.00 -0.10 + 4 6 -0.02 0.09 -0.00 -0.00 -0.00 -0.22 -0.00 0.00 0.06 + 5 7 -0.06 -0.04 0.00 -0.00 0.00 0.08 -0.00 -0.00 -0.01 + 6 6 0.01 -0.10 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 + 7 6 0.02 -0.07 -0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.02 + 8 6 0.13 -0.04 0.00 0.00 -0.00 0.05 0.00 -0.00 -0.29 + 9 6 0.15 0.13 -0.00 -0.00 0.00 0.20 -0.00 0.00 0.55 + 10 7 -0.00 0.22 -0.00 0.00 0.00 -0.04 -0.00 0.00 -0.11 + 11 8 -0.07 -0.18 -0.00 -0.00 -0.00 -0.06 -0.00 -0.00 -0.16 + 12 6 0.09 -0.02 0.00 0.00 -0.00 -0.31 0.00 -0.00 0.13 + 13 1 0.09 -0.12 -0.00 0.03 -0.06 -0.00 -0.00 0.01 -0.00 + 14 1 0.05 0.20 -0.00 -0.00 -0.00 0.07 0.00 0.00 -0.01 + 15 1 0.09 -0.12 0.01 -0.03 0.06 -0.00 0.00 -0.01 -0.00 + 16 1 -0.07 0.17 -0.00 -0.00 -0.00 0.28 -0.00 0.00 -0.00 + 17 1 0.06 -0.17 -0.00 -0.00 0.05 -0.01 0.00 0.00 -0.00 + 18 1 0.06 -0.17 0.00 0.00 -0.05 -0.01 -0.00 -0.01 -0.00 + 19 1 0.06 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 + 20 1 -0.05 -0.17 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.58 + 21 1 -0.19 0.64 0.01 0.00 0.00 0.06 0.00 -0.00 0.14 + 22 1 -0.25 -0.10 -0.01 0.00 -0.00 -0.19 0.00 -0.00 -0.41 + 23 1 0.22 -0.02 -0.01 0.00 -0.00 0.60 0.00 0.00 -0.12 + 25 26 27 + A A A + Frequencies -- 946.2504 946.6173 967.6374 + Red. masses -- 1.4276 4.0949 4.9035 + Frc consts -- 0.7531 2.1619 2.7051 + IR Inten -- 11.5906 9.8707 8.0232 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.04 0.08 0.00 -0.04 0.27 0.00 + 2 8 0.00 0.00 0.00 -0.12 -0.06 0.00 -0.09 -0.17 -0.00 + 3 6 -0.00 0.00 -0.01 0.08 -0.03 -0.00 0.13 -0.11 -0.00 + 4 6 0.00 0.00 0.01 -0.13 -0.06 0.00 0.14 -0.20 -0.00 + 5 7 -0.00 -0.00 0.02 0.02 0.03 0.00 -0.03 -0.08 0.00 + 6 6 -0.00 0.00 0.01 0.01 -0.11 0.00 0.02 0.19 -0.00 + 7 6 0.00 -0.01 -0.17 -0.03 0.22 -0.01 -0.19 -0.10 0.00 + 8 6 -0.00 -0.00 0.08 0.19 0.12 0.01 -0.00 -0.05 -0.00 + 9 6 0.00 -0.00 -0.05 -0.05 0.00 -0.00 0.00 -0.02 0.00 + 10 7 0.00 0.00 0.01 -0.07 -0.11 0.00 -0.01 0.08 -0.00 + 11 8 0.00 -0.00 0.01 -0.06 0.04 0.00 0.02 -0.03 0.00 + 12 6 -0.01 0.00 0.00 0.26 -0.08 0.00 0.07 0.19 0.00 + 13 1 -0.00 0.00 -0.00 0.07 -0.03 -0.01 0.04 0.14 0.01 + 14 1 -0.00 -0.01 -0.00 0.01 0.30 0.00 -0.02 0.35 0.00 + 15 1 -0.00 -0.00 -0.00 0.07 -0.03 0.01 0.04 0.14 -0.01 + 16 1 0.00 0.00 -0.01 -0.14 -0.07 -0.00 0.21 -0.31 0.00 + 17 1 0.01 0.06 -0.02 -0.09 0.00 0.01 -0.01 0.23 0.00 + 18 1 -0.01 -0.05 -0.02 -0.09 -0.01 -0.02 -0.01 0.23 -0.00 + 19 1 0.00 0.01 -0.04 -0.07 -0.30 -0.00 0.01 0.20 0.00 + 20 1 -0.00 -0.01 0.98 0.01 0.29 0.07 -0.29 -0.24 -0.00 + 21 1 -0.00 0.01 0.01 0.08 -0.45 -0.00 0.01 0.04 -0.00 + 22 1 -0.00 -0.00 0.02 0.11 0.13 0.00 0.05 0.17 0.00 + 23 1 -0.01 0.00 -0.01 0.40 -0.09 -0.00 0.06 0.19 0.00 + 28 29 30 + A A A + Frequencies -- 1027.3026 1057.4422 1082.9351 + Red. masses -- 5.1592 2.1405 1.9702 + Frc consts -- 3.2080 1.4102 1.3613 + IR Inten -- 3.3583 263.9306 42.1938 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.09 -0.00 0.00 -0.08 -0.00 0.02 0.10 0.00 + 2 8 -0.00 0.08 0.00 0.00 0.08 -0.00 0.01 -0.11 -0.00 + 3 6 -0.01 0.03 -0.00 -0.03 0.05 0.00 0.02 -0.05 0.00 + 4 6 -0.34 -0.19 -0.00 0.05 -0.00 0.00 -0.01 0.05 0.00 + 5 7 0.04 0.02 0.00 0.02 0.02 0.00 -0.05 0.05 -0.00 + 6 6 0.04 0.01 -0.00 0.04 -0.03 -0.00 -0.09 -0.04 0.00 + 7 6 0.24 -0.15 -0.00 -0.10 0.01 0.00 0.14 -0.01 0.00 + 8 6 0.04 -0.02 -0.00 0.04 0.01 -0.00 0.06 0.04 -0.00 + 9 6 -0.00 -0.01 -0.00 0.00 -0.05 0.00 0.01 0.00 0.00 + 10 7 -0.03 0.01 -0.00 -0.13 0.12 -0.00 -0.08 0.01 -0.00 + 11 8 -0.00 -0.02 0.00 0.09 -0.10 0.00 0.02 -0.04 0.00 + 12 6 0.03 0.35 0.00 -0.03 -0.03 -0.00 -0.06 0.02 -0.00 + 13 1 0.03 -0.08 -0.01 0.00 -0.05 -0.01 -0.03 0.11 0.02 + 14 1 0.02 -0.00 -0.00 0.01 -0.06 -0.00 -0.01 -0.02 0.00 + 15 1 0.03 -0.08 0.01 0.00 -0.05 0.01 -0.03 0.11 -0.02 + 16 1 -0.21 -0.44 -0.00 0.13 -0.13 0.00 -0.10 0.20 0.00 + 17 1 -0.06 0.10 0.02 -0.07 0.12 0.01 0.16 -0.32 -0.05 + 18 1 -0.06 0.10 -0.02 -0.07 0.12 -0.01 0.16 -0.32 0.05 + 19 1 -0.06 -0.24 0.00 -0.03 -0.20 0.00 0.09 0.39 -0.00 + 20 1 0.17 -0.30 0.00 -0.16 -0.07 -0.00 0.10 -0.08 0.00 + 21 1 0.02 -0.10 -0.00 0.13 -0.43 -0.00 0.08 -0.33 -0.00 + 22 1 0.06 0.13 0.00 0.29 0.69 0.00 0.14 0.30 0.00 + 23 1 0.08 0.37 -0.00 -0.03 -0.03 0.00 -0.43 0.03 0.00 + 31 32 33 + A A A + Frequencies -- 1122.8314 1130.5792 1141.9682 + Red. masses -- 1.5609 2.0611 1.3273 + Frc consts -- 1.1595 1.5522 1.0199 + IR Inten -- 102.4421 279.8288 0.3179 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.01 -0.07 -0.00 -0.01 -0.07 0.00 0.00 -0.00 0.00 + 2 8 -0.01 0.09 0.00 -0.02 0.08 0.00 -0.00 0.00 -0.00 + 3 6 -0.03 -0.02 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 + 4 6 0.04 -0.07 -0.00 0.10 -0.04 -0.00 0.00 0.00 0.00 + 5 7 -0.01 -0.05 -0.00 -0.02 0.05 0.00 0.00 0.00 -0.08 + 6 6 -0.12 0.05 0.00 -0.03 -0.05 -0.00 0.00 -0.00 0.15 + 7 6 0.01 0.04 0.00 -0.05 -0.03 -0.00 -0.00 -0.00 0.01 + 8 6 -0.03 -0.01 -0.00 0.19 0.05 0.00 0.00 0.00 0.00 + 9 6 0.02 0.00 0.00 -0.02 0.04 -0.00 -0.00 0.00 0.00 + 10 7 -0.01 0.01 0.00 0.02 -0.08 0.00 0.00 -0.00 -0.00 + 11 8 0.01 -0.01 0.00 -0.07 0.05 -0.00 -0.00 0.00 -0.00 + 12 6 0.06 0.02 0.00 -0.02 0.03 -0.00 -0.00 0.00 0.00 + 13 1 0.02 -0.06 -0.02 0.02 -0.05 -0.01 0.00 0.01 -0.00 + 14 1 0.01 0.02 -0.00 0.02 0.05 -0.00 0.00 0.00 -0.00 + 15 1 0.02 -0.06 0.02 0.02 -0.05 0.01 -0.00 -0.01 -0.00 + 16 1 0.20 -0.32 0.00 0.29 -0.33 0.00 0.00 0.00 0.01 + 17 1 0.18 -0.26 -0.07 0.05 -0.08 -0.03 0.17 0.60 -0.19 + 18 1 0.18 -0.26 0.07 0.05 -0.08 0.03 -0.17 -0.60 -0.19 + 19 1 0.10 0.57 -0.00 0.04 0.11 0.00 -0.00 -0.00 -0.35 + 20 1 0.17 0.27 0.00 -0.37 -0.49 -0.00 -0.00 -0.00 -0.07 + 21 1 0.01 -0.04 -0.00 -0.01 -0.04 0.00 0.00 -0.00 -0.00 + 22 1 0.03 0.07 0.00 -0.08 -0.23 0.00 -0.00 -0.00 0.00 + 23 1 0.39 0.01 -0.00 -0.49 0.05 -0.00 -0.00 0.00 -0.00 + 34 35 36 + A A A + Frequencies -- 1174.3387 1194.7901 1213.6229 + Red. masses -- 1.2883 1.5455 1.9664 + Frc consts -- 1.0468 1.2999 1.7064 + IR Inten -- 1.1517 104.1541 173.0661 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.14 -0.10 -0.06 -0.00 -0.13 0.05 0.00 + 2 8 -0.00 0.00 -0.06 -0.00 0.08 0.00 0.11 -0.06 -0.00 + 3 6 0.00 -0.00 0.00 0.09 -0.03 0.00 0.02 0.07 0.00 + 4 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 + 5 7 0.00 -0.00 0.00 0.01 -0.10 0.00 -0.00 0.12 -0.00 + 6 6 0.00 0.00 -0.00 0.01 0.08 -0.00 -0.02 -0.08 0.00 + 7 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 + 8 6 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.06 0.00 -0.00 + 9 6 0.00 0.00 0.00 0.02 0.02 -0.00 -0.04 -0.05 0.00 + 10 7 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.03 -0.00 + 11 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 0.00 + 12 6 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.05 -0.04 -0.00 + 13 1 0.05 0.64 -0.18 0.19 -0.20 -0.08 0.31 -0.28 -0.09 + 14 1 0.00 0.00 -0.32 0.04 0.52 0.00 0.00 0.57 0.00 + 15 1 -0.05 -0.64 -0.18 0.19 -0.20 0.08 0.31 -0.28 0.09 + 16 1 -0.00 0.00 -0.00 -0.25 0.38 -0.00 0.20 -0.35 -0.00 + 17 1 -0.00 -0.01 0.00 -0.01 0.07 0.01 0.02 -0.09 -0.02 + 18 1 0.00 0.01 0.00 -0.01 0.07 -0.01 0.02 -0.09 0.02 + 19 1 -0.00 -0.00 0.00 0.00 0.07 0.00 0.01 -0.03 -0.00 + 20 1 0.00 0.00 -0.00 0.13 0.16 0.00 -0.04 -0.07 -0.00 + 21 1 -0.00 0.00 0.00 0.03 -0.09 -0.00 -0.04 0.17 0.00 + 22 1 -0.00 -0.00 -0.00 0.02 0.03 -0.00 -0.02 -0.01 -0.00 + 23 1 -0.00 0.00 -0.02 -0.49 -0.01 0.00 0.14 -0.05 -0.00 + 37 38 39 + A A A + Frequencies -- 1284.7549 1322.8093 1373.0342 + Red. masses -- 1.3858 3.6205 3.5734 + Frc consts -- 1.3477 3.7326 3.9691 + IR Inten -- 37.9831 732.8156 360.0752 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.04 0.00 0.00 -0.02 0.08 0.00 0.03 0.04 0.00 + 2 8 0.04 0.01 0.00 0.11 -0.10 -0.00 0.00 -0.04 -0.00 + 3 6 -0.07 -0.07 -0.00 -0.13 0.19 0.00 0.03 0.26 0.00 + 4 6 0.05 -0.03 0.00 -0.03 0.03 0.00 -0.08 -0.11 -0.00 + 5 7 0.00 -0.02 0.00 -0.04 -0.16 0.00 0.15 -0.15 0.00 + 6 6 0.00 0.02 -0.00 0.04 0.09 -0.00 -0.08 0.03 0.00 + 7 6 0.03 0.02 0.00 -0.03 -0.03 -0.00 -0.02 0.01 -0.00 + 8 6 -0.00 0.07 0.00 0.10 -0.01 0.00 0.10 0.13 0.00 + 9 6 0.04 0.05 -0.00 0.14 0.21 -0.00 -0.13 -0.14 0.00 + 10 7 -0.02 -0.04 0.00 -0.06 -0.10 0.00 0.04 0.04 -0.00 + 11 8 -0.01 -0.00 0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 + 12 6 -0.06 0.02 0.00 -0.08 -0.01 -0.00 -0.08 -0.09 -0.00 + 13 1 0.08 -0.07 -0.03 0.14 -0.17 0.02 -0.01 -0.10 0.08 + 14 1 -0.02 0.08 0.00 -0.06 -0.13 -0.00 -0.04 -0.27 -0.00 + 15 1 0.08 -0.07 0.03 0.14 -0.17 -0.02 -0.01 -0.10 -0.08 + 16 1 -0.22 0.40 0.00 0.23 -0.41 -0.00 -0.32 0.23 -0.00 + 17 1 0.02 -0.02 0.00 -0.09 0.08 0.07 0.20 0.13 -0.20 + 18 1 0.02 -0.02 -0.00 -0.09 0.08 -0.07 0.20 0.13 0.20 + 19 1 -0.01 -0.01 0.00 -0.02 -0.05 0.00 0.07 0.39 -0.00 + 20 1 -0.33 -0.50 -0.00 0.21 0.32 0.00 -0.16 -0.20 -0.00 + 21 1 0.01 -0.12 -0.00 0.11 -0.48 -0.00 -0.08 0.29 0.00 + 22 1 0.01 0.00 0.00 -0.02 -0.07 0.00 0.01 0.01 -0.00 + 23 1 0.60 0.01 -0.00 0.03 -0.01 0.00 0.04 -0.09 0.00 + 40 41 42 + A A A + Frequencies -- 1408.6476 1425.2403 1440.2544 + Red. masses -- 2.1646 2.9712 1.0348 + Frc consts -- 2.5306 3.5560 1.2647 + IR Inten -- 277.1330 118.8074 20.8619 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 0.03 0.00 0.03 -0.07 -0.00 0.00 -0.00 -0.00 + 2 8 0.04 0.01 0.00 -0.06 0.01 0.00 -0.00 0.00 -0.00 + 3 6 -0.12 -0.08 -0.00 0.21 0.13 0.00 0.00 0.00 0.00 + 4 6 0.06 -0.03 0.00 0.05 -0.16 0.00 0.00 -0.00 0.00 + 5 7 -0.05 0.05 -0.00 -0.09 0.08 0.00 -0.00 0.00 -0.02 + 6 6 0.01 -0.09 0.00 0.02 -0.09 0.00 0.00 0.00 -0.05 + 7 6 -0.04 -0.02 -0.00 0.05 0.01 0.00 0.00 0.00 -0.00 + 8 6 0.18 -0.07 -0.00 -0.01 -0.04 0.00 0.00 -0.00 -0.00 + 9 6 -0.05 -0.08 0.00 0.04 0.10 -0.00 -0.00 -0.00 0.00 + 10 7 0.02 0.02 -0.00 -0.01 -0.04 0.00 0.00 0.00 -0.00 + 11 8 -0.03 0.02 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 + 12 6 -0.05 0.08 0.00 -0.18 -0.05 -0.00 -0.00 0.00 -0.00 + 13 1 0.14 -0.13 -0.02 -0.15 0.33 -0.07 -0.00 0.00 0.00 + 14 1 -0.07 -0.16 -0.00 0.10 0.24 0.00 -0.00 -0.00 0.00 + 15 1 0.14 -0.13 0.02 -0.15 0.33 0.07 0.00 -0.00 0.00 + 16 1 -0.15 0.31 0.00 -0.11 0.10 -0.00 -0.00 0.00 -0.00 + 17 1 -0.13 0.28 -0.05 -0.19 0.22 0.01 -0.35 0.36 0.05 + 18 1 -0.13 0.28 0.05 -0.20 0.23 -0.01 0.35 -0.37 0.04 + 19 1 0.16 0.28 -0.00 0.17 0.28 -0.00 -0.00 -0.00 0.69 + 20 1 0.31 0.48 0.00 0.14 0.14 0.00 0.00 0.00 0.01 + 21 1 -0.04 0.15 0.00 0.04 -0.15 0.00 -0.00 0.00 -0.00 + 22 1 0.01 0.01 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 + 23 1 0.15 0.09 -0.00 0.33 -0.07 -0.00 0.00 -0.00 -0.00 + 43 44 45 + A A A + Frequencies -- 1441.5175 1457.7808 1461.0794 + Red. masses -- 1.5316 1.2524 1.0392 + Frc consts -- 1.8751 1.5681 1.3071 + IR Inten -- 3.4136 57.1393 16.2200 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.01 0.00 0.02 0.03 0.00 -0.00 0.00 -0.05 + 2 8 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 + 3 6 -0.02 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 + 4 6 -0.05 0.07 0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 + 5 7 0.07 0.00 -0.00 -0.02 -0.03 -0.00 -0.00 0.00 0.00 + 6 6 -0.04 -0.11 -0.00 0.04 -0.04 -0.00 0.00 -0.00 0.00 + 7 6 -0.04 -0.05 -0.00 0.04 -0.02 0.00 0.00 -0.00 -0.00 + 8 6 -0.07 0.02 0.00 -0.05 0.08 0.00 -0.00 0.00 0.00 + 9 6 0.04 0.07 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 + 10 7 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 11 8 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 + 12 6 0.06 0.00 0.00 0.05 -0.02 -0.00 0.00 -0.00 0.00 + 13 1 -0.01 0.06 -0.03 -0.14 -0.27 0.21 -0.41 0.28 0.06 + 14 1 0.02 0.09 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 0.71 + 15 1 -0.01 0.06 0.03 -0.14 -0.27 -0.21 0.41 -0.28 0.06 + 16 1 0.04 -0.07 -0.00 0.06 -0.08 0.00 0.00 -0.00 -0.00 + 17 1 0.20 0.48 -0.36 -0.40 0.09 0.21 0.00 -0.00 -0.00 + 18 1 0.21 0.47 0.36 -0.40 0.08 -0.21 -0.00 0.00 -0.00 + 19 1 0.12 0.28 0.01 0.23 0.44 0.00 0.00 0.00 -0.00 + 20 1 -0.04 -0.06 0.00 -0.04 -0.14 -0.00 -0.00 -0.00 -0.00 + 21 1 0.05 -0.16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 22 1 -0.04 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 23 1 -0.05 0.01 -0.00 -0.06 -0.02 0.00 -0.00 -0.00 -0.02 + 46 47 48 + A A A + Frequencies -- 1462.3263 1474.7834 1523.3199 + Red. masses -- 1.2446 1.2741 2.7126 + Frc consts -- 1.5681 1.6327 3.7087 + IR Inten -- 25.9796 83.1789 21.0887 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.03 -0.05 -0.00 0.03 -0.05 -0.00 0.00 -0.01 -0.00 + 2 8 0.01 -0.03 -0.00 0.05 -0.03 -0.00 0.02 -0.02 -0.00 + 3 6 -0.04 -0.01 -0.00 -0.07 -0.01 -0.00 -0.05 0.04 0.00 + 4 6 -0.02 0.06 -0.00 -0.01 0.04 -0.00 -0.06 -0.05 -0.00 + 5 7 0.01 -0.06 -0.00 0.01 -0.03 0.00 0.25 0.09 0.00 + 6 6 0.02 0.00 -0.00 0.00 0.02 0.00 -0.03 -0.02 -0.00 + 7 6 0.01 -0.02 -0.00 -0.01 -0.01 -0.00 -0.14 0.04 -0.00 + 8 6 0.02 0.06 0.00 0.06 0.01 -0.00 -0.02 -0.17 -0.00 + 9 6 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.06 0.06 -0.00 + 10 7 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 + 11 8 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 + 12 6 0.02 -0.01 0.00 -0.02 0.02 0.00 0.02 0.04 -0.00 + 13 1 0.24 0.44 -0.36 -0.42 0.13 0.15 -0.02 0.06 -0.02 + 14 1 0.00 0.03 0.00 0.20 0.69 0.00 0.02 0.07 0.00 + 15 1 0.24 0.44 0.36 -0.42 0.13 -0.15 -0.02 0.06 0.02 + 16 1 0.08 -0.11 0.00 0.03 -0.03 0.00 -0.25 0.24 -0.00 + 17 1 -0.22 0.00 0.14 0.00 -0.02 0.01 -0.24 -0.30 0.23 + 18 1 -0.22 -0.00 -0.14 0.00 -0.01 -0.01 -0.24 -0.30 -0.23 + 19 1 0.11 0.22 0.00 -0.01 -0.01 -0.00 0.13 0.37 -0.00 + 20 1 -0.01 -0.06 -0.00 0.03 0.05 0.00 -0.21 -0.02 -0.00 + 21 1 -0.03 0.07 -0.00 -0.03 0.07 -0.00 0.11 -0.22 0.00 + 22 1 0.02 0.03 -0.00 0.02 0.03 -0.00 -0.12 -0.14 0.00 + 23 1 0.01 -0.01 0.00 0.11 0.02 -0.00 -0.15 0.05 -0.00 + 49 50 51 + A A A + Frequencies -- 1563.5324 1584.0662 1617.2045 + Red. masses -- 2.7541 2.1981 2.6017 + Frc consts -- 3.9668 3.2497 4.0091 + IR Inten -- 794.3897 238.6678 302.3442 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 + 2 8 0.02 -0.02 -0.00 -0.03 0.02 0.00 -0.02 0.02 0.00 + 3 6 -0.07 0.07 0.00 0.13 -0.08 -0.00 0.12 -0.08 -0.00 + 4 6 0.03 -0.04 -0.00 -0.08 0.12 0.00 -0.07 0.14 0.00 + 5 7 -0.07 -0.06 0.00 0.10 -0.01 0.00 0.01 -0.09 0.00 + 6 6 0.00 -0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 + 7 6 0.10 0.23 0.00 -0.07 -0.04 -0.00 0.04 0.14 0.00 + 8 6 -0.05 -0.18 -0.00 0.05 -0.01 -0.00 0.07 -0.11 -0.00 + 9 6 0.12 -0.07 0.00 0.08 0.02 0.00 0.01 -0.11 -0.00 + 10 7 -0.01 -0.04 0.00 -0.02 -0.11 0.00 0.02 0.13 -0.00 + 11 8 -0.07 0.05 -0.00 -0.04 0.03 -0.00 -0.03 0.02 -0.00 + 12 6 0.05 0.02 0.00 -0.13 0.01 0.00 -0.13 0.02 -0.00 + 13 1 -0.01 0.05 -0.02 0.02 -0.10 0.04 0.02 -0.07 0.03 + 14 1 0.02 0.05 0.00 -0.04 -0.09 -0.00 -0.03 -0.06 -0.00 + 15 1 -0.01 0.05 0.02 0.02 -0.10 -0.04 0.02 -0.07 -0.03 + 16 1 0.01 -0.03 0.00 0.11 -0.17 -0.00 0.19 -0.27 0.00 + 17 1 -0.02 0.22 -0.09 -0.03 -0.05 0.03 -0.02 0.09 -0.02 + 18 1 -0.02 0.22 0.09 -0.03 -0.05 -0.03 -0.02 0.09 0.02 + 19 1 0.06 0.11 0.00 0.03 0.09 -0.00 0.04 0.09 -0.00 + 20 1 -0.29 -0.31 -0.00 0.01 0.07 -0.00 -0.16 -0.13 -0.00 + 21 1 -0.19 0.35 -0.00 -0.30 0.48 -0.00 0.29 -0.45 0.00 + 22 1 0.32 0.41 -0.00 0.43 0.48 -0.00 -0.40 -0.42 0.00 + 23 1 -0.31 0.02 0.00 0.24 -0.01 0.00 0.21 0.01 -0.00 + 52 53 54 + A A A + Frequencies -- 1714.9970 3036.8918 3053.2470 + Red. masses -- 8.5679 1.0334 1.0358 + Frc consts -- 14.8474 5.6154 5.6894 + IR Inten -- 596.2641 67.4444 112.4314 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 -0.00 0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 + 2 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 + 3 6 -0.00 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 4 6 0.03 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 5 7 0.01 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 + 6 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.02 0.05 -0.00 + 7 6 -0.05 -0.21 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 + 8 6 -0.09 0.22 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 9 6 0.49 -0.38 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 + 10 7 -0.05 0.11 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 11 8 -0.28 0.20 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 + 12 6 0.03 -0.05 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 13 1 -0.01 0.01 -0.00 0.28 0.24 0.54 0.00 0.00 0.01 + 14 1 0.00 0.00 0.00 -0.36 0.09 -0.00 -0.01 0.00 -0.00 + 15 1 -0.01 0.01 0.00 0.28 0.24 -0.54 0.00 0.00 -0.01 + 16 1 -0.08 0.11 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 17 1 0.01 -0.05 0.01 0.01 0.00 0.01 -0.31 -0.20 -0.53 + 18 1 0.01 -0.05 -0.01 0.01 0.00 -0.01 -0.31 -0.20 0.53 + 19 1 -0.01 -0.04 -0.00 -0.01 0.00 0.00 0.37 -0.15 -0.00 + 20 1 0.23 0.14 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 + 21 1 0.21 -0.44 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 22 1 -0.13 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 + 23 1 0.05 -0.06 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 + 55 56 57 + A A A + Frequencies -- 3124.7314 3135.2767 3178.2815 + Red. masses -- 1.1078 1.1061 1.1038 + Frc consts -- 6.3730 6.4061 6.5693 + IR Inten -- 37.1240 23.4346 18.9383 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.10 0.00 0.00 -0.00 -0.09 0.00 -0.00 + 2 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 + 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 5 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 + 6 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.00 -0.00 0.00 + 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 + 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 10 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 + 11 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 + 12 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 13 1 0.32 0.26 0.57 -0.00 -0.00 -0.00 0.10 0.09 0.21 + 14 1 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.90 -0.22 0.00 + 15 1 -0.32 -0.26 0.57 0.00 0.00 -0.00 0.10 0.09 -0.21 + 16 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 17 1 0.00 0.00 0.00 0.35 0.22 0.57 -0.00 -0.00 -0.00 + 18 1 -0.00 -0.00 0.00 -0.35 -0.22 0.57 -0.00 -0.00 0.00 + 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 + 20 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 + 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 22 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 + 23 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.00 + 58 59 60 + A A A + Frequencies -- 3194.4632 3248.5281 3258.3265 + Red. masses -- 1.1044 1.0941 1.0899 + Frc consts -- 6.6402 6.8026 6.8176 + IR Inten -- 8.6617 5.1587 1.3837 + Atom AN X Y Z X Y Z X Y Z + 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 + 2 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 + 3 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 + 5 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 6 6 -0.09 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 + 7 6 0.00 -0.00 -0.00 -0.07 0.05 -0.00 0.00 -0.00 -0.00 + 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 + 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 + 10 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 + 11 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 + 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.00 + 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 + 14 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 + 15 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 + 16 1 -0.01 -0.01 0.00 0.06 0.04 -0.00 0.13 0.08 -0.00 + 17 1 0.12 0.08 0.23 0.00 0.00 0.01 0.00 0.00 0.00 + 18 1 0.12 0.08 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.00 + 19 1 0.85 -0.34 -0.00 0.04 -0.02 -0.00 0.00 -0.00 -0.00 + 20 1 -0.04 0.03 -0.00 0.81 -0.57 0.00 -0.02 0.01 0.00 + 21 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 + 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 + 23 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.02 0.98 0.00 + 61 62 63 + A A A + Frequencies -- 3268.7249 3621.5483 3750.8212 + Red. masses -- 1.0938 1.0472 1.1060 + Frc consts -- 6.8857 8.0920 9.1674 + IR Inten -- 4.6569 172.3171 123.0091 + Atom AN X Y Z X Y Z X Y Z + 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 + 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 + 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 4 6 -0.07 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 + 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 7 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 8 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 + 9 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 + 10 7 0.00 -0.00 0.00 -0.01 -0.05 0.00 -0.09 0.01 -0.00 + 11 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 + 12 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 + 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 + 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 + 15 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 + 16 1 0.83 0.52 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 + 18 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 + 19 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 + 20 1 -0.05 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 + 21 1 -0.00 -0.00 0.00 0.66 0.31 -0.00 0.61 0.29 -0.00 + 22 1 -0.00 -0.00 -0.00 -0.54 0.41 -0.00 0.58 -0.44 0.00 + 23 1 -0.00 -0.15 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 + + ------------------- + - Thermochemistry - + ------------------- + Temperature 298.150 Kelvin. Pressure 1.00000 Atm. + Atom 1 has atomic number 6 and mass 12.00000 + Atom 2 has atomic number 8 and mass 15.99491 + Atom 3 has atomic number 6 and mass 12.00000 + Atom 4 has atomic number 6 and mass 12.00000 + Atom 5 has atomic number 7 and mass 14.00307 + Atom 6 has atomic number 6 and mass 12.00000 + Atom 7 has atomic number 6 and mass 12.00000 + Atom 8 has atomic number 6 and mass 12.00000 + Atom 9 has atomic number 6 and mass 12.00000 + Atom 10 has atomic number 7 and mass 14.00307 + Atom 11 has atomic number 8 and mass 15.99491 + Atom 12 has atomic number 6 and mass 12.00000 + Atom 13 has atomic number 1 and mass 1.00783 + Atom 14 has atomic number 1 and mass 1.00783 + Atom 15 has atomic number 1 and mass 1.00783 + Atom 16 has atomic number 1 and mass 1.00783 + Atom 17 has atomic number 1 and mass 1.00783 + Atom 18 has atomic number 1 and mass 1.00783 + Atom 19 has atomic number 1 and mass 1.00783 + Atom 20 has atomic number 1 and mass 1.00783 + Atom 21 has atomic number 1 and mass 1.00783 + Atom 22 has atomic number 1 and mass 1.00783 + Atom 23 has atomic number 1 and mass 1.00783 + Molecular mass: 167.08205 amu. + Principal axes and moments of inertia in atomic units: + 1 2 3 + Eigenvalues -- 1619.997322348.244413945.14199 + X 0.99980 -0.02007 -0.00004 + Y 0.02007 0.99980 -0.00003 + Z 0.00004 0.00003 1.00000 + This molecule is an asymmetric top. + Rotational symmetry number 1. + Warning -- assumption of classical behavior for rotation + may cause significant error + Rotational temperatures (Kelvin) 0.05347 0.03688 0.02195 + Rotational constants (GHZ): 1.11404 0.76855 0.45746 + Zero-point vibrational energy 489134.3 (Joules/Mol) + 116.90591 (Kcal/Mol) + Warning -- explicit consideration of 21 degrees of freedom as + vibrations may cause significant error + Vibrational temperatures: 86.92 117.39 174.94 201.02 214.48 + (Kelvin) 241.02 324.53 345.76 357.58 405.41 + 487.14 544.80 555.97 643.52 711.21 + 750.57 804.65 807.94 828.58 870.65 + 886.56 948.05 1026.16 1109.61 1361.44 + 1361.97 1392.21 1478.06 1521.42 1558.10 + 1615.50 1626.65 1643.04 1689.61 1719.04 + 1746.13 1848.48 1903.23 1975.49 2026.73 + 2050.60 2072.20 2074.02 2097.42 2102.17 + 2103.96 2121.88 2191.72 2249.57 2279.12 + 2326.80 2467.50 4369.41 4392.94 4495.79 + 4510.96 4572.84 4596.12 4673.91 4688.01 + 4702.97 5210.60 5396.60 + + Zero-point correction= 0.186301 (Hartree/Particle) + Thermal correction to Energy= 0.198625 + Thermal correction to Enthalpy= 0.199569 + Thermal correction to Gibbs Free Energy= 0.147425 + Sum of electronic and zero-point Energies= -570.217645 + Sum of electronic and thermal Energies= -570.205322 + Sum of electronic and thermal Enthalpies= -570.204378 + Sum of electronic and thermal Free Energies= -570.256521 + + E (Thermal) CV S + KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin + Total 124.639 45.820 109.746 + Electronic 0.000 0.000 1.377 + Translational 0.889 2.981 41.248 + Rotational 0.889 2.981 31.085 + Vibrational 122.862 39.859 36.036 + Vibration 1 0.597 1.973 4.444 + Vibration 2 0.600 1.962 3.852 + Vibration 3 0.609 1.931 3.075 + Vibration 4 0.615 1.914 2.808 + Vibration 5 0.618 1.904 2.684 + Vibration 6 0.624 1.882 2.463 + Vibration 7 0.650 1.802 1.914 + Vibration 8 0.657 1.779 1.801 + Vibration 9 0.662 1.765 1.741 + Vibration 10 0.681 1.707 1.523 + Vibration 11 0.719 1.598 1.219 + Vibration 12 0.749 1.516 1.045 + Vibration 13 0.755 1.499 1.014 + Vibration 14 0.806 1.367 0.804 + Vibration 15 0.850 1.263 0.672 + Vibration 16 0.877 1.202 0.606 + Vibration 17 0.915 1.119 0.525 + Vibration 18 0.917 1.114 0.521 + Vibration 19 0.932 1.083 0.493 + Vibration 20 0.964 1.021 0.441 + Vibration 21 0.976 0.998 0.423 + Q Log10(Q) Ln(Q) + Total Bot 0.154586D-67 -67.810829 -156.140203 + Total V=0 0.761731D+18 17.881802 41.174370 + Vib (Bot) 0.656579D-82 -82.182713 -189.232690 + Vib (Bot) 1 0.341812D+01 0.533788 1.229091 + Vib (Bot) 2 0.252346D+01 0.401997 0.925633 + Vib (Bot) 3 0.168012D+01 0.225341 0.518868 + Vib (Bot) 4 0.145547D+01 0.163003 0.375328 + Vib (Bot) 5 0.136055D+01 0.133714 0.307887 + Vib (Bot) 6 0.120396D+01 0.080613 0.185618 + Vib (Bot) 7 0.874888D+00 -0.058048 -0.133660 + Vib (Bot) 8 0.815821D+00 -0.088405 -0.203561 + Vib (Bot) 9 0.785856D+00 -0.104657 -0.240981 + Vib (Bot) 10 0.681688D+00 -0.166414 -0.383183 + Vib (Bot) 11 0.548911D+00 -0.260498 -0.599818 + Vib (Bot) 12 0.477938D+00 -0.320628 -0.738274 + Vib (Bot) 13 0.465788D+00 -0.331812 -0.764025 + Vib (Bot) 14 0.384259D+00 -0.415376 -0.956438 + Vib (Bot) 15 0.334159D+00 -0.476047 -1.096139 + Vib (Bot) 16 0.308939D+00 -0.510127 -1.174611 + Vib (Bot) 17 0.278107D+00 -0.555788 -1.279749 + Vib (Bot) 18 0.276358D+00 -0.558528 -1.286059 + Vib (Bot) 19 0.265690D+00 -0.575625 -1.325425 + Vib (Bot) 20 0.245451D+00 -0.610035 -1.404657 + Vib (Bot) 21 0.238285D+00 -0.622903 -1.434287 + Vib (V=0) 0.323532D+04 3.509918 8.081884 + Vib (V=0) 1 0.395450D+01 0.597091 1.374854 + Vib (V=0) 2 0.307252D+01 0.487495 1.122499 + Vib (V=0) 3 0.225295D+01 0.352751 0.812239 + Vib (V=0) 4 0.203896D+01 0.309408 0.712438 + Vib (V=0) 5 0.194951D+01 0.289926 0.667580 + Vib (V=0) 6 0.180366D+01 0.256154 0.589817 + Vib (V=0) 7 0.150768D+01 0.178310 0.410575 + Vib (V=0) 8 0.145685D+01 0.163415 0.376277 + Vib (V=0) 9 0.143143D+01 0.155772 0.358677 + Vib (V=0) 10 0.134540D+01 0.128851 0.296690 + Vib (V=0) 11 0.124250D+01 0.094296 0.217124 + Vib (V=0) 12 0.119168D+01 0.076161 0.175366 + Vib (V=0) 13 0.118334D+01 0.073111 0.168344 + Vib (V=0) 14 0.113060D+01 0.053309 0.122748 + Vib (V=0) 15 0.110138D+01 0.041939 0.096567 + Vib (V=0) 16 0.108774D+01 0.036527 0.084106 + Vib (V=0) 17 0.107214D+01 0.030251 0.069656 + Vib (V=0) 18 0.107129D+01 0.029908 0.068865 + Vib (V=0) 19 0.106621D+01 0.027842 0.064108 + Vib (V=0) 20 0.105700D+01 0.024074 0.055432 + Vib (V=0) 21 0.105388D+01 0.022790 0.052476 + Electronic 0.200000D+01 0.301030 0.693147 + Translational 0.848884D+08 7.928849 18.256849 + Rotational 0.138677D+07 6.142006 14.142491 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.000010768 0.000002196 -0.000006047 + 2 8 -0.000013312 0.000009117 -0.000007746 + 3 6 0.000002899 0.000019045 0.000001999 + 4 6 -0.000001208 -0.000001654 0.000018532 + 5 7 -0.000005245 0.000014879 -0.000000446 + 6 6 0.000016722 -0.000012618 0.000000451 + 7 6 0.000016908 -0.000005408 0.000003918 + 8 6 -0.000013800 -0.000003093 -0.000018960 + 9 6 0.000005118 -0.000025741 0.000034850 + 10 7 0.000001972 0.000006507 -0.000035054 + 11 8 0.000005467 -0.000021697 -0.000003489 + 12 6 0.000002550 -0.000001226 0.000008130 + 13 1 -0.000012047 0.000007803 -0.000005625 + 14 1 -0.000011115 0.000013597 -0.000003725 + 15 1 -0.000011825 0.000006796 -0.000004460 + 16 1 0.000007479 0.000010046 -0.000005023 + 17 1 0.000014210 0.000009789 0.000004714 + 18 1 0.000013758 0.000006631 0.000004040 + 19 1 0.000013750 -0.000000065 0.000006761 + 20 1 0.000004641 -0.000008980 0.000002471 + 21 1 -0.000008277 -0.000016070 0.000006276 + 22 1 -0.000018578 -0.000011391 0.000008041 + 23 1 0.000000703 0.000001535 -0.000009607 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.000035054 RMS 0.000011675 + FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.000020121 RMS 0.000005407 + Search for a local minimum. + Step number 1 out of a maximum of 2 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- analytic derivatives used. + ITU= 0 + Eigenvalues --- 0.00138 0.00196 0.00402 0.00586 0.00651 + Eigenvalues --- 0.00798 0.00977 0.01164 0.01485 0.01531 + Eigenvalues --- 0.01607 0.02037 0.02209 0.02704 0.03571 + Eigenvalues --- 0.05515 0.05753 0.05956 0.08294 0.08415 + Eigenvalues --- 0.10230 0.10317 0.11093 0.11560 0.11986 + Eigenvalues --- 0.12691 0.12941 0.15996 0.17531 0.17576 + Eigenvalues --- 0.18566 0.18614 0.19326 0.19701 0.20760 + Eigenvalues --- 0.21578 0.22249 0.23331 0.28054 0.29600 + Eigenvalues --- 0.31820 0.33445 0.33763 0.34020 0.34214 + Eigenvalues --- 0.35083 0.35703 0.36826 0.37063 0.37304 + Eigenvalues --- 0.37614 0.37892 0.38711 0.41102 0.42397 + Eigenvalues --- 0.43866 0.45067 0.46681 0.48314 0.48851 + Eigenvalues --- 0.54368 0.57291 0.76831 + Angle between quadratic step and forces= 65.58 degrees. + Linear search not attempted -- first point. + Iteration 1 RMS(Cart)= 0.00133942 RMS(Int)= 0.00000448 + Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000212 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66635 0.00001 0.00000 0.00002 0.00002 2.66637 + R2 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08141 + R3 2.06904 0.00000 0.00000 0.00000 0.00000 2.06904 + R4 2.08141 -0.00000 0.00000 -0.00000 -0.00000 2.08140 + R5 2.54789 0.00002 0.00000 0.00003 0.00003 2.54792 + R6 2.63856 -0.00000 0.00000 -0.00002 -0.00002 2.63854 + R7 2.63228 0.00001 0.00000 0.00002 0.00002 2.63230 + R8 2.63346 0.00000 0.00000 0.00001 0.00001 2.63347 + R9 2.05216 0.00000 0.00000 0.00000 0.00000 2.05216 + R10 2.73332 -0.00000 0.00000 -0.00003 -0.00003 2.73329 + R11 2.53913 0.00001 0.00000 0.00005 0.00005 2.53918 + R12 2.07814 0.00000 0.00000 0.00002 0.00002 2.07816 + R13 2.07816 0.00000 0.00000 -0.00001 -0.00001 2.07816 + R14 2.06770 0.00000 0.00000 0.00000 0.00000 2.06770 + R15 2.60043 0.00000 0.00000 -0.00001 -0.00001 2.60042 + R16 2.05711 -0.00000 0.00000 -0.00001 -0.00001 2.05710 + R17 2.78808 0.00002 0.00000 0.00008 0.00008 2.78816 + R18 2.73670 -0.00001 0.00000 -0.00002 -0.00002 2.73668 + R19 2.56246 -0.00002 0.00000 -0.00004 -0.00004 2.56242 + R20 2.33747 -0.00000 0.00000 -0.00001 -0.00001 2.33746 + R21 1.90840 0.00000 0.00000 0.00001 0.00001 1.90841 + R22 1.90654 0.00000 0.00000 0.00001 0.00001 1.90655 + R23 2.05188 -0.00000 0.00000 -0.00001 -0.00001 2.05187 + A1 1.94388 -0.00000 0.00000 -0.00000 -0.00000 1.94388 + A2 1.85700 -0.00000 0.00000 -0.00000 -0.00000 1.85699 + A3 1.94388 0.00000 0.00000 0.00001 0.00001 1.94388 + A4 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 + A5 1.90852 0.00000 0.00000 0.00001 0.00001 1.90852 + A6 1.90467 -0.00000 0.00000 -0.00000 -0.00000 1.90467 + A7 2.06730 0.00001 0.00000 0.00002 0.00002 2.06732 + A8 2.00622 -0.00001 0.00000 -0.00001 -0.00001 2.00621 + A9 2.16361 0.00001 0.00000 0.00001 0.00001 2.16363 + A10 2.11336 -0.00000 0.00000 -0.00000 -0.00000 2.11335 + A11 2.08054 0.00000 0.00000 0.00002 0.00002 2.08056 + A12 2.15268 -0.00000 0.00000 -0.00001 -0.00001 2.15267 + A13 2.04996 -0.00000 0.00000 -0.00001 -0.00001 2.04996 + A14 2.05288 0.00000 0.00000 0.00002 0.00002 2.05290 + A15 2.10810 -0.00000 0.00000 -0.00002 -0.00002 2.10808 + A16 2.12221 -0.00000 0.00000 -0.00000 -0.00000 2.12220 + A17 1.92028 0.00001 0.00000 0.00008 0.00008 1.92035 + A18 1.92035 0.00000 0.00000 -0.00000 -0.00000 1.92035 + A19 1.91320 0.00000 0.00000 0.00001 0.00001 1.91322 + A20 1.89444 -0.00000 0.00000 -0.00003 -0.00003 1.89441 + A21 1.90768 -0.00000 0.00000 -0.00002 -0.00002 1.90766 + A22 1.90769 -0.00000 0.00000 -0.00004 -0.00004 1.90766 + A23 2.13293 -0.00000 0.00000 -0.00001 -0.00001 2.13292 + A24 2.04324 -0.00000 0.00000 -0.00001 -0.00001 2.04323 + A25 2.10702 0.00000 0.00000 0.00002 0.00002 2.10704 + A26 2.03661 0.00001 0.00000 0.00003 0.00003 2.03664 + A27 2.07550 0.00000 0.00000 0.00002 0.00002 2.07552 + A28 2.17108 -0.00001 0.00000 -0.00005 -0.00005 2.17103 + A29 2.03491 -0.00001 0.00000 -0.00002 -0.00002 2.03489 + A30 2.13960 0.00001 0.00000 0.00002 0.00002 2.13962 + A31 2.10868 -0.00000 0.00000 -0.00000 -0.00000 2.10868 + A32 2.06919 -0.00000 0.00000 0.00001 -0.00000 2.06919 + A33 2.15752 0.00000 0.00000 0.00004 0.00003 2.15754 + A34 2.05644 0.00000 0.00000 0.00002 0.00001 2.05645 + A35 2.05595 0.00000 0.00000 -0.00000 -0.00000 2.05595 + A36 2.10176 0.00000 0.00000 0.00004 0.00004 2.10179 + A37 2.12548 -0.00001 0.00000 -0.00004 -0.00004 2.12544 + D1 1.06803 0.00000 0.00000 -0.00022 -0.00022 1.06782 + D2 -3.14139 -0.00000 0.00000 -0.00023 -0.00023 3.14157 + D3 -1.06763 -0.00000 0.00000 -0.00023 -0.00023 -1.06786 + D4 3.14154 -0.00000 0.00000 0.00008 0.00008 -3.14157 + D5 -0.00013 0.00000 0.00000 0.00015 0.00015 0.00002 + D6 3.14117 0.00000 0.00000 0.00044 0.00044 -3.14158 + D7 0.00048 -0.00000 0.00000 -0.00049 -0.00049 -0.00001 + D8 -0.00035 0.00000 0.00000 0.00037 0.00037 0.00001 + D9 -3.14104 -0.00000 0.00000 -0.00056 -0.00056 3.14158 + D10 -3.14146 -0.00000 0.00000 -0.00014 -0.00014 3.14159 + D11 -0.00044 0.00000 0.00000 0.00049 0.00049 0.00005 + D12 0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00000 + D13 3.14107 0.00000 0.00000 0.00057 0.00057 -3.14154 + D14 -3.14086 -0.00000 0.00000 -0.00073 -0.00073 3.14159 + D15 0.00039 -0.00000 0.00000 -0.00040 -0.00040 -0.00001 + D16 -0.00012 0.00000 0.00000 0.00014 0.00014 0.00002 + D17 3.14113 0.00000 0.00000 0.00047 0.00047 -3.14158 + D18 -1.04239 -0.00000 0.00000 -0.00090 -0.00090 -1.04329 + D19 1.04408 0.00000 0.00000 -0.00089 -0.00089 1.04319 + D20 -3.14072 -0.00000 0.00000 -0.00093 -0.00093 3.14154 + D21 2.09955 -0.00000 0.00000 -0.00124 -0.00124 2.09831 + D22 -2.09717 -0.00000 0.00000 -0.00123 -0.00123 -2.09840 + D23 0.00122 -0.00000 0.00000 -0.00127 -0.00127 -0.00005 + D24 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 + D25 3.14147 0.00000 0.00000 0.00012 0.00012 3.14159 + D26 3.14112 0.00000 0.00000 0.00046 0.00046 3.14158 + D27 -0.00048 0.00000 0.00000 0.00047 0.00047 -0.00001 + D28 3.14136 0.00000 0.00000 0.00027 0.00027 -3.14156 + D29 -0.00018 0.00000 0.00000 0.00020 0.00020 0.00002 + D30 -0.00023 0.00000 0.00000 0.00026 0.00026 0.00003 + D31 3.14141 0.00000 0.00000 0.00019 0.00019 -3.14158 + D32 -3.14102 0.00000 0.00000 -0.00072 -0.00072 3.14145 + D33 0.00142 -0.00001 0.00000 -0.00158 -0.00158 -0.00016 + D34 0.00052 0.00000 0.00000 -0.00064 -0.00064 -0.00012 + D35 -3.14022 -0.00000 0.00000 -0.00151 -0.00151 3.14146 + D36 0.00021 -0.00000 0.00000 -0.00022 -0.00022 -0.00001 + D37 -3.14080 -0.00001 0.00000 -0.00086 -0.00086 3.14153 + D38 -3.14133 -0.00000 0.00000 -0.00030 -0.00030 3.14156 + D39 0.00085 -0.00001 0.00000 -0.00094 -0.00094 -0.00009 + D40 3.13871 0.00000 0.00000 0.00295 0.00295 -3.14153 + D41 0.00634 -0.00001 0.00000 -0.00654 -0.00654 -0.00019 + D42 -0.00372 0.00001 0.00000 0.00380 0.00380 0.00008 + D43 -3.13608 -0.00001 0.00000 -0.00569 -0.00569 3.14141 + Item Value Threshold Converged? + Maximum Force 0.000020 0.000450 YES + RMS Force 0.000005 0.000300 YES + Maximum Displacement 0.009446 0.001800 NO + RMS Displacement 0.001339 0.001200 NO + Predicted change in Energy=-1.222271D-07 + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.411 -DE/DX = 0.0 ! + ! R2 R(1,13) 1.1014 -DE/DX = 0.0 ! + ! R3 R(1,14) 1.0949 -DE/DX = 0.0 ! + ! R4 R(1,15) 1.1014 -DE/DX = 0.0 ! + ! R5 R(2,3) 1.3483 -DE/DX = 0.0 ! + ! R6 R(3,4) 1.3963 -DE/DX = 0.0 ! + ! R7 R(3,12) 1.393 -DE/DX = 0.0 ! + ! R8 R(4,5) 1.3936 -DE/DX = 0.0 ! + ! R9 R(4,16) 1.086 -DE/DX = 0.0 ! + ! R10 R(5,6) 1.4464 -DE/DX = 0.0 ! + ! R11 R(5,7) 1.3437 -DE/DX = 0.0 ! + ! R12 R(6,17) 1.0997 -DE/DX = 0.0 ! + ! R13 R(6,18) 1.0997 -DE/DX = 0.0 ! + ! R14 R(6,19) 1.0942 -DE/DX = 0.0 ! + ! R15 R(7,8) 1.3761 -DE/DX = 0.0 ! + ! R16 R(7,20) 1.0886 -DE/DX = 0.0 ! + ! R17 R(8,9) 1.4754 -DE/DX = 0.0 ! + ! R18 R(8,12) 1.4482 -DE/DX = 0.0 ! + ! R19 R(9,10) 1.356 -DE/DX = 0.0 ! + ! R20 R(9,11) 1.2369 -DE/DX = 0.0 ! + ! R21 R(10,21) 1.0099 -DE/DX = 0.0 ! + ! R22 R(10,22) 1.0089 -DE/DX = 0.0 ! + ! R23 R(12,23) 1.0858 -DE/DX = 0.0 ! + ! A1 A(2,1,13) 111.3762 -DE/DX = 0.0 ! + ! A2 A(2,1,14) 106.3978 -DE/DX = 0.0 ! + ! A3 A(2,1,15) 111.3762 -DE/DX = 0.0 ! + ! A4 A(13,1,14) 109.1296 -DE/DX = 0.0 ! + ! A5 A(13,1,15) 109.3504 -DE/DX = 0.0 ! + ! A6 A(14,1,15) 109.1296 -DE/DX = 0.0 ! + ! A7 A(1,2,3) 118.4489 -DE/DX = 0.0 ! + ! A8 A(2,3,4) 114.9472 -DE/DX = 0.0 ! + ! A9 A(2,3,12) 123.9667 -DE/DX = 0.0 ! + ! A10 A(4,3,12) 121.0861 -DE/DX = 0.0 ! + ! A11 A(3,4,5) 119.2072 -DE/DX = 0.0 ! + ! A12 A(3,4,16) 123.339 -DE/DX = 0.0 ! + ! A13 A(5,4,16) 117.4538 -DE/DX = 0.0 ! + ! A14 A(4,5,6) 117.6227 -DE/DX = 0.0 ! + ! A15 A(4,5,7) 120.7839 -DE/DX = 0.0 ! + ! A16 A(6,5,7) 121.5933 -DE/DX = 0.0 ! + ! A17 A(5,6,17) 110.0282 -DE/DX = 0.0 ! + ! A18 A(5,6,18) 110.0279 -DE/DX = 0.0 ! + ! A19 A(5,6,19) 109.6192 -DE/DX = 0.0 ! + ! A20 A(17,6,18) 108.5418 -DE/DX = 0.0 ! + ! A21 A(17,6,19) 109.3008 -DE/DX = 0.0 ! + ! A22 A(18,6,19) 109.3007 -DE/DX = 0.0 ! + ! A23 A(5,7,8) 122.2072 -DE/DX = 0.0 ! + ! A24 A(5,7,20) 117.0682 -DE/DX = 0.0 ! + ! A25 A(8,7,20) 120.7246 -DE/DX = 0.0 ! + ! A26 A(7,8,9) 116.6909 -DE/DX = 0.0 ! + ! A27 A(7,8,12) 118.9185 -DE/DX = 0.0 ! + ! A28 A(9,8,12) 124.3906 -DE/DX = 0.0 ! + ! A29 A(8,9,10) 116.5906 -DE/DX = 0.0 ! + ! A30 A(8,9,11) 122.5911 -DE/DX = 0.0 ! + ! A31 A(10,9,11) 120.8182 -DE/DX = 0.0 ! + ! A32 A(9,10,21) 118.5557 -DE/DX = 0.0 ! + ! A33 A(9,10,22) 123.6182 -DE/DX = 0.0 ! + ! A34 A(21,10,22) 117.8261 -DE/DX = 0.0 ! + ! A35 A(3,12,8) 117.7971 -DE/DX = 0.0 ! + ! A36 A(3,12,23) 120.424 -DE/DX = 0.0 ! + ! A37 A(8,12,23) 121.7789 -DE/DX = 0.0 ! + ! D1 D(13,1,2,3) 61.1813 -DE/DX = 0.0 ! + ! D2 D(14,1,2,3) 179.9987 -DE/DX = 0.0 ! + ! D3 D(15,1,2,3) -61.1839 -DE/DX = 0.0 ! + ! D4 D(1,2,3,4) -179.9988 -DE/DX = 0.0 ! + ! D5 D(1,2,3,12) 0.0011 -DE/DX = 0.0 ! + ! D6 D(2,3,4,5) -179.9993 -DE/DX = 0.0 ! + ! D7 D(2,3,4,16) -0.0006 -DE/DX = 0.0 ! + ! D8 D(12,3,4,5) 0.0007 -DE/DX = 0.0 ! + ! D9 D(12,3,4,16) 179.9994 -DE/DX = 0.0 ! + ! D10 D(2,3,12,8) 179.9999 -DE/DX = 0.0 ! + ! D11 D(2,3,12,23) 0.0029 -DE/DX = 0.0 ! + ! D12 D(4,3,12,8) -0.0001 -DE/DX = 0.0 ! + ! D13 D(4,3,12,23) -179.9972 -DE/DX = 0.0 ! + ! D14 D(3,4,5,6) 179.9999 -DE/DX = 0.0 ! + ! D15 D(3,4,5,7) -0.0005 -DE/DX = 0.0 ! + ! D16 D(16,4,5,6) 0.0011 -DE/DX = 0.0 ! + ! D17 D(16,4,5,7) -179.9993 -DE/DX = 0.0 ! + ! D18 D(4,5,6,17) -59.7763 -DE/DX = 0.0 ! + ! D19 D(4,5,6,18) 59.7701 -DE/DX = 0.0 ! + ! D20 D(4,5,6,19) 179.9968 -DE/DX = 0.0 ! + ! D21 D(7,5,6,17) 120.2241 -DE/DX = 0.0 ! + ! D22 D(7,5,6,18) -120.2294 -DE/DX = 0.0 ! + ! D23 D(7,5,6,19) -0.0028 -DE/DX = 0.0 ! + ! D24 D(4,5,7,8) -0.0004 -DE/DX = 0.0 ! + ! D25 D(4,5,7,20) 179.9998 -DE/DX = 0.0 ! + ! D26 D(6,5,7,8) 179.9992 -DE/DX = 0.0 ! + ! D27 D(6,5,7,20) -0.0006 -DE/DX = 0.0 ! + ! D28 D(5,7,8,9) -179.998 -DE/DX = 0.0 ! + ! D29 D(5,7,8,12) 0.0009 -DE/DX = 0.0 ! + ! D30 D(20,7,8,9) 0.0019 -DE/DX = 0.0 ! + ! D31 D(20,7,8,12) -179.9992 -DE/DX = 0.0 ! + ! D32 D(7,8,9,10) 179.9918 -DE/DX = 0.0 ! + ! D33 D(7,8,9,11) -0.0089 -DE/DX = 0.0 ! + ! D34 D(12,8,9,10) -0.0071 -DE/DX = 0.0 ! + ! D35 D(12,8,9,11) 179.9922 -DE/DX = 0.0 ! + ! D36 D(7,8,12,3) -0.0007 -DE/DX = 0.0 ! + ! D37 D(7,8,12,23) 179.9963 -DE/DX = 0.0 ! + ! D38 D(9,8,12,3) 179.9981 -DE/DX = 0.0 ! + ! D39 D(9,8,12,23) -0.0049 -DE/DX = 0.0 ! + ! D40 D(8,9,10,21) -179.9963 -DE/DX = 0.0 ! + ! D41 D(8,9,10,22) -0.011 -DE/DX = 0.0 ! + ! D42 D(11,9,10,21) 0.0044 -DE/DX = 0.0 ! + ! D43 D(11,9,10,22) 179.9896 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + + ---------------------------------------------------------------------- + + Electric dipole moment (input orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.173764D+01 0.441665D+01 0.147324D+02 + x -0.152926D+01 -0.388698D+01 -0.129656D+02 + y -0.559823D+00 -0.142293D+01 -0.474637D+01 + z -0.606118D+00 -0.154060D+01 -0.513888D+01 + + Dipole polarizability, Alpha (input orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.188869D+03 0.279874D+02 0.311402D+02 + aniso 0.123506D+03 0.183017D+02 0.203634D+02 + xx 0.212397D+03 0.314740D+02 0.350196D+02 + yx -0.241500D+02 -0.357867D+01 -0.398180D+01 + yy 0.225579D+03 0.334273D+02 0.371929D+02 + zx 0.400862D+02 0.594017D+01 0.660933D+01 + zy -0.113775D+02 -0.168597D+01 -0.187590D+01 + zz 0.128630D+03 0.190610D+02 0.212082D+02 + + ---------------------------------------------------------------------- + + Dipole orientation: + 6 0.65946740 2.75908500 5.64811347 + 8 0.12883617 0.24951628 4.92016654 + 6 0.02295797 -0.29637605 2.43369992 + 6 -0.51078639 -2.81807265 1.86963810 + 7 -0.66072077 -3.56716758 -0.65058062 + 6 -1.21877356 -6.19381394 -1.16084174 + 6 -0.29778487 -1.89550334 -2.52701524 + 6 0.23325901 0.60858369 -2.06897904 + 6 0.58993009 2.24155375 -4.30047321 + 7 1.11433175 4.70805539 -3.84484376 + 8 0.42476025 1.43680116 -6.48881611 + 6 0.40654957 1.47213071 0.52211875 + 1 -0.79421805 4.07501677 4.94998352 + 1 0.65590676 2.78030496 7.71704460 + 1 2.52790159 3.36879804 4.96294435 + 1 -0.82249677 -4.25291897 3.30330350 + 1 0.24317333 -7.40819558 -0.32021739 + 1 -3.05660670 -6.70424757 -0.33586361 + 1 -1.27592395 -6.50722526 -3.20384721 + 1 -0.44114284 -2.60423396 -4.45284873 + 1 1.37383633 5.87536044 -5.33213856 + 1 1.27570536 5.44705087 -2.09478073 + 1 0.81954480 3.42823378 0.98397547 + + Electric dipole moment (dipole orientation): + (Debye = 10**-18 statcoulomb cm , SI units = C m) + (au) (Debye) (10**-30 SI) + Tot 0.173764D+01 0.441665D+01 0.147324D+02 + x 0.000000D+00 0.000000D+00 0.000000D+00 + y 0.000000D+00 0.000000D+00 0.000000D+00 + z 0.173764D+01 0.441665D+01 0.147324D+02 + + Dipole polarizability, Alpha (dipole orientation). + (esu units = cm**3 , SI units = C**2 m**2 J**-1) + Alpha(0;0): + (au) (10**-24 esu) (10**-40 SI) + iso 0.188869D+03 0.279874D+02 0.311402D+02 + aniso 0.123506D+03 0.183017D+02 0.203634D+02 + xx 0.118171D+03 0.175111D+02 0.194838D+02 + yx 0.264778D+02 0.392360D+01 0.436560D+01 + yy 0.236502D+03 0.350459D+02 0.389939D+02 + zx -0.494334D+01 -0.732527D+00 -0.815046D+00 + zy -0.214367D+02 -0.317659D+01 -0.353443D+01 + zz 0.211933D+03 0.314052D+02 0.349430D+02 + + ---------------------------------------------------------------------- + Unable to Open 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SMITH + Job cpu time: 0 days 1 hours 35 minutes 32.6 seconds. + Elapsed time: 0 days 0 hours 6 minutes 5.7 seconds. + File lengths (MBytes): RWF= 524 Int= 0 D2E= 0 Chk= 20 Scr= 1 + Normal termination of Gaussian 16 at Wed Feb 11 14:56:22 2026. diff --git a/moldscript/files.py b/moldscript/files.py index 611b840..501a6d1 100644 --- a/moldscript/files.py +++ b/moldscript/files.py @@ -7,6 +7,7 @@ import time from moldscript.utils import ( get_files, + emit, ) from collections import defaultdict from moldscript.argument_parser import load_variables @@ -137,13 +138,10 @@ def get_filename(self, fullname, suffix): except: pass if suffix != '': + suffix = str(suffix).strip().lstrip("_") fullname = fullname.split("_" + suffix)[0] elif self.warn_suffix == False: - try: - self.args.log.write(f"Warning: no suffix provided for {self.calc}, using full filename") - self.args.log.write("If this is not intentional, it will cause issues with matching filenames") - except Exception: - print(f"Warning: no suffix provided for {self.calc}, using full filename") - print("If this is not intentional, it will cause issues with matching filenames") + emit(f"Warning: no suffix provided for {self.calc}; matching will use each full filename stem.", style="yellow") + emit(f"If {self.calc} filenames include a module tag, pass --suffix_{self.calc} so they match the optimization keys.", style="yellow") self.warn_suffix = True - return fullname \ No newline at end of file + return fullname diff --git a/moldscript/fmo.py b/moldscript/fmo.py index a92f04e..e163233 100644 --- a/moldscript/fmo.py +++ b/moldscript/fmo.py @@ -6,12 +6,68 @@ import sys, os import time import datetime -import cclib as cc -from moldscript.argument_parser import load_variables -from moldscript.utils import initiate_data_dict, record_cpu_time, format_timedelta -import numpy as np - -class fmo: +import cclib as cc +from moldscript.argument_parser import load_variables +from moldscript.utils import ( + initiate_data_dict, + record_cpu_time, + format_timedelta, + resolve_data_key, + run_file_jobs, + cpu_times_seconds, +) +import numpy as np + + +def _parse_fmo_job(job): + file_name, source_path, matched_name = job + try: + fmo_data = cc.io.ccread(source_path) + dipole = np.sqrt(np.sum((fmo_data.moments[0] - fmo_data.moments[1]) ** 2, axis=0)) + homo = fmo_data.moenergies[0][fmo_data.homos[0]] + lumo = fmo_data.moenergies[0][fmo_data.homos[0] + 1] + softness = lumo - homo + chemical_potential = (lumo + homo) / 2 + global_electrophilicity = chemical_potential**2 / (2 * softness) + mol_values = { + "dipole": dipole, + "HOMO": homo, + "LUMO": lumo, + "HOMO-LUMO_gap": softness, + "chemical_potential": chemical_potential, + "global_electrophilicity": global_electrophilicity, + "global_nucleophilicity": 1 / global_electrophilicity, + } + try: + quadrupole_moments = fmo_data.moments[2] + quadrupole_matrix = np.array([ + [quadrupole_moments[0], quadrupole_moments[1], quadrupole_moments[2]], + [quadrupole_moments[1], quadrupole_moments[3], quadrupole_moments[4]], + [quadrupole_moments[2], quadrupole_moments[4], quadrupole_moments[5]], + ]) + mol_values["quadrupole_moment_trace"] = np.trace(quadrupole_matrix) + except Exception: + mol_values["quadrupole_moment_trace"] = None + + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "mol_values": mol_values, + "metadata": getattr(fmo_data, "metadata", {}), + "cpu_times": fmo_data.metadata.get("cpu_time") if hasattr(fmo_data, "metadata") else None, + "error": None, + } + except BaseException as exc: + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "error": f"Could not parse {file_name} to obtain FMO and moment information: {exc}", + } + + +class fmo: """ Class containing all the functions for the FMO module related to output files """ @@ -22,10 +78,14 @@ def __init__(self, data, data_dict, create_dat=True, **kwargs): # load default and user-specified variables self.args = load_variables(kwargs, "FMO", create_dat=create_dat) self.data = data - self.data_dict = data_dict - self.module_cpu_seconds = 0.0 - if self.data_dict == {}: - self.data_dict = initiate_data_dict(self.data, logger=self.args.log) + self.data_dict = data_dict + self.module_cpu_seconds = 0.0 + if self.data_dict == {}: + self.data_dict = initiate_data_dict( + self.data, + logger=self.args.log, + workers=self.args.workers, + ) if len(self.data.keys()) == 0: self.args.log.write(f"\nx Could not find files to obtain information for FMO and moment analysis") self.args.log.finalize() @@ -33,67 +93,47 @@ def __init__(self, data, data_dict, create_dat=True, **kwargs): else: self.file_data = self.get_data() - if create_dat: - elapsed_time = round(time.time() - start_time_overall, 2) - self.args.log.write(f"-- FMO Collection complete in {elapsed_time} seconds\n") + if create_dat: + elapsed_time = round(time.time() - start_time_overall, 2) + self.args.log.write(f"-- FMO Collection complete in {elapsed_time} seconds\n") + self.args.log.finalize() def get_data(self): - self.args.log.write(f"-- FMO Collection starting") - self.module_cpu_seconds = 0.0 - - total = len(self.data) - last_step = 0 - for idx, file_name in enumerate(self.data.keys(), start=1): - percent = int((idx / total) * 100) if total else 100 - step = percent // 5 - if step > last_step: - for s in range(last_step + 1, step + 1): - self.args.log.write(f"Progress: {s * 5}% ({idx}/{total})") - last_step = step - if self.data[file_name].rsplit('.',1)[1] == 'log': - self.fmo_program = 'gaussian' - elif self.data[file_name].rsplit('.', 1)[1] =='out': - self.fmo_program = 'orca' - fmo_data = self.parse_cc_data(file_name, self.data[file_name]) - file_name = self.get_filename(file_name) - try: - if list(self.data.keys()).index(file_name) == 0: - self.args.log.write(f" Functional used: {fmo_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {fmo_data.metadata['basis_set']}") - except: pass - - self.args.log.write_only(f"o Parsing FMO and Moment Data from {os.path.basename(file_name)}") - - self.data_dict[file_name]["mol"]["dipole"] = np.sqrt(np.sum((fmo_data.moments[0] - fmo_data.moments[1]) ** 2, axis=0)) - self.data_dict[file_name]["mol"]["HOMO"] = fmo_data.moenergies[0][fmo_data.homos[0]] - self.data_dict[file_name]["mol"]["LUMO"] = fmo_data.moenergies[0][fmo_data.homos[0] + 1] - - softness = self.data_dict[file_name]["mol"]["LUMO"]- self.data_dict[file_name]["mol"]["HOMO"] - self.data_dict[file_name]["mol"]["HOMO-LUMO_gap"] = (softness) - chemical_potential = (self.data_dict[file_name]["mol"]["LUMO"] + self.data_dict[file_name]["mol"]["HOMO"]) /2 - self.data_dict[file_name]["mol"]["chemical_potential"] = chemical_potential - glob_electrophilicity = chemical_potential**2 / (2*softness) - self.data_dict[file_name]["mol"]["global_electrophilicity"] = glob_electrophilicity - self.data_dict[file_name]["mol"]["global_nucleophilicity"] = 1/glob_electrophilicity - - try: - quadrupole_moments = fmo_data.moments[2] - quadrupole_matrix = np.array([ - [quadrupole_moments[0], quadrupole_moments[1], quadrupole_moments[2]], - [quadrupole_moments[1], quadrupole_moments[3], quadrupole_moments[4]], - [quadrupole_moments[2], quadrupole_moments[4], quadrupole_moments[5]] -]) - trace = np.trace(quadrupole_matrix) - self.data_dict[file_name]["mol"]["quadrupole_moment_trace"] = (trace) - except: - self.data_dict[file_name]["mol"]["quadrupole_moment_trace"] = None - - cpu_times = fmo_data.metadata.get("cpu_time") if fmo_data and hasattr(fmo_data, "metadata") else None - record_cpu_time(self.data_dict, file_name, self.data[file_name], cpu_times) - - - return self.data_dict + self.args.log.write(f"-- FMO Collection starting") + self.module_cpu_seconds = 0.0 + + jobs = [] + for file_name in self.data.keys(): + source_path = self.data[file_name] + matched_name = self.get_filename(file_name) + jobs.append((file_name, source_path, matched_name)) + + for idx, result in enumerate( + run_file_jobs(jobs, _parse_fmo_job, workers=self.args.workers, logger=self.args.log) + ): + if result.get("error"): + self.args.log.write(f"\nx {result['error']}") + raise SystemExit + + if idx == 0: + metadata = result["metadata"] + try: + self.args.log.write(f" Functional used: {metadata['functional']}") + self.args.log.write(f" Basis set used: {metadata['basis_set']}") + except: + pass + + file_name = result["matched_name"] + self.args.log.write_only(f"o Parsing FMO and Moment Data from {os.path.basename(file_name)}") + for key, value in result["mol_values"].items(): + self.data_dict[file_name]["mol"][key] = value + + self.module_cpu_seconds += cpu_times_seconds(result["cpu_times"]) + record_cpu_time(self.data_dict, file_name, result["source_path"], result["cpu_times"]) + + + return self.data_dict def parse_cc_data(self, file_name, file): @@ -107,24 +147,7 @@ def parse_cc_data(self, file_name, file): return cc_data - def get_filename(self, fullname): - flist = list(self.data_dict.keys()) - tempname = fullname - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except ValueError: - pass - for i in range(fullname.count("_")+1): - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except: - tempname = tempname.rsplit("_", 1)[0] - self.args.log.write_only(tempname) - self.args.log.write_only('Issue matching one of your filenames') - raise SystemExit + def get_filename(self, fullname): + return resolve_data_key(fullname, self.data_dict, module_name="FMO", logger=self.args.log) diff --git a/moldscript/fukui.py b/moldscript/fukui.py index f0d7188..8f3db24 100644 --- a/moldscript/fukui.py +++ b/moldscript/fukui.py @@ -6,14 +6,127 @@ import sys, os import time import datetime -import cclib as cc -from moldscript.argument_parser import load_variables -import numpy as np -from moldscript.utils import eV_to_hartree, parse_cc_data, record_cpu_time, format_timedelta -import moldscript.xyz2mol as xyz2mol -from rdkit import Chem - -class fukui: +import cclib as cc +from moldscript.argument_parser import load_variables +import numpy as np +from moldscript.utils import ( + eV_to_hartree, + parse_cc_data, + record_cpu_time, + format_timedelta, + resolve_data_key, + initiate_data_dict, + run_file_jobs, + cpu_times_seconds, +) +import moldscript.xyz2mol as xyz2mol +from rdkit import Chem + + +def _fukui_npa_data(file, cc_data): + start_npop = None + with open(file, "r") as outfile: + lines = outfile.readlines() + list_npop = [] + for i, line in enumerate(lines): + if line.find(" Summary of Natural Population Analysis:") > -1: + list_npop.append(i + 6) + if list_npop: + start_npop = list_npop[0] + if start_npop is None: + return None + nat_charges = [] + end_npop = start_npop + len(cc_data.atomnos) + for i in range(start_npop, end_npop): + nat_charges.append(float(lines[i].split()[2])) + return nat_charges + + +def _find_first_match(list_a, list_b): + for element in list_a: + if element in list_b: + return element + return None + + +def _parse_fukui_state(file_name, source_path): + if not source_path: + return None + cc_data = cc.io.ccread(source_path) + try: + natural = _fukui_npa_data(source_path, cc_data) + if natural is not None: + cc_data.atomcharges["natural"] = natural + except Exception: + pass + return { + "source_path": source_path, + "energy": cc_data.scfenergies[-1] * eV_to_hartree, + "atomcharges": dict(cc_data.atomcharges), + "metadata": getattr(cc_data, "metadata", {}), + "cpu_times": cc_data.metadata.get("cpu_time") if hasattr(cc_data, "metadata") else None, + } + + +def _parse_fukui_job(job): + raw_file_name, matched_name, file_paths = job + try: + neutral_data = _parse_fukui_state(raw_file_name, file_paths.get("neutral")) + oxidized_data = _parse_fukui_state(raw_file_name, file_paths.get("oxidized")) + reduced_data = _parse_fukui_state(raw_file_name, file_paths.get("reduced")) + + if neutral_data is None or oxidized_data is None or reduced_data is None: + return { + "raw_file_name": raw_file_name, + "matched_name": matched_name, + "skip": True, + "error": None, + } + + chg = _find_first_match(["natural", "hirshfeld", "mulliken"], list(neutral_data["atomcharges"].keys())) + if chg is None: + raise ValueError("No compatible charge set found for Fukui calculation") + + reduced_charges = np.array(reduced_data["atomcharges"][chg]) + neutral_charges = np.array(neutral_data["atomcharges"][chg]) + oxidized_charges = np.array(oxidized_data["atomcharges"][chg]) + fplus = -1 * (reduced_charges - neutral_charges) + fminus = -1 * (neutral_charges - oxidized_charges) + rad_fukui = (fplus + fminus) / 2 + + return { + "raw_file_name": raw_file_name, + "matched_name": matched_name, + "skip": False, + "charge_type": chg, + "metadata": neutral_data["metadata"], + "mol_values": { + "vertical_ie": oxidized_data["energy"] - neutral_data["energy"], + "vertical_ea": reduced_data["energy"] - neutral_data["energy"], + }, + "atom_values": { + f"oxidized_{chg}_charges": oxidized_charges, + f"reduced_{chg}_charges": reduced_charges, + "fplus": fplus, + "fminus": fminus, + "frad": rad_fukui, + }, + "cpu_records": [ + ("neutral", neutral_data["source_path"], neutral_data["cpu_times"]), + ("reduced", reduced_data["source_path"], reduced_data["cpu_times"]), + ("oxidized", oxidized_data["source_path"], oxidized_data["cpu_times"]), + ], + "error": None, + } + except BaseException as exc: + return { + "raw_file_name": raw_file_name, + "matched_name": matched_name, + "error": f"Could not parse {raw_file_name} to calculate Fukui descriptors: {exc}", + } + + +class fukui: """ Class containing all the functions for the fukui module related to Gaussian output files """ @@ -36,75 +149,50 @@ def __init__(self, data, data_dicts, create_dat=True, **kwargs): else: self.file_data = self.get_data() - if create_dat: - elapsed_time = round(time.time() - start_time_overall, 2) - self.args.log.write(f"-- Fukui Parameter Collection complete in {elapsed_time} seconds\n") + if create_dat: + elapsed_time = round(time.time() - start_time_overall, 2) + self.args.log.write(f"-- Fukui Parameter Collection complete in {elapsed_time} seconds\n") + self.args.log.finalize() def get_data(self): - first = False - self.args.log.write(f"-- Fukui Parameter Collection starting") - total = len(self.data) - last_step = 0 - for idx, file_name in enumerate(list(self.data.keys()), start=1): - percent = int((idx / total) * 100) if total else 100 - step = percent // 5 - if step > last_step: - for s in range(last_step + 1, step + 1): - self.args.log.write(f"Progress: {s * 5}% ({idx}/{total})") - last_step = step - neutral_data, oxidized_data, reduced_data = None, None, None - if "neutral" in self.data[file_name].keys(): - neutral_data = self.parse_cc_data(file_name, self.data[file_name]["neutral"]) - if first == False: - try: - self.args.log.write(f" Package used: {neutral_data.metadata['package']} {neutral_data.metadata['package_version']}") - self.args.log.write(f" Functional used: {neutral_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {neutral_data.metadata['basis_set']}\n") - except: pass - if "oxidized" in self.data[file_name].keys(): - oxidized_data = self.parse_cc_data(file_name, self.data[file_name]["oxidized"]) - if "reduced" in self.data[file_name].keys(): - reduced_data = self.parse_cc_data(file_name, self.data[file_name]["reduced"]) - if neutral_data != None and oxidized_data != None and reduced_data != None: - self.args.log.write_only(f"o Parsing Fukui data from {file_name}") - neut_e = neutral_data.scfenergies[-1] * eV_to_hartree - red_e = reduced_data.scfenergies[-1] * eV_to_hartree - ox_e = oxidized_data.scfenergies[-1] * eV_to_hartree - self.data_dict[file_name]['mol']['vertical_ie'] = ox_e - neut_e - self.data_dict[file_name]['mol']['vertical_ea'] = red_e - neut_e - chg = self.find_first_match(["natural", "hirshfeld", "mulliken"], list(neutral_data.atomcharges.keys())) - if first == False: - self.args.log.write(f' Charges used for FUKUI: {chg}') - first = True - reduced_charges = np.array(reduced_data.atomcharges[chg]) - neutral_charges = np.array(neutral_data.atomcharges[chg]) - oxidized_charges = np.array(oxidized_data.atomcharges[chg]) - self.data_dict[file_name]['atom'][f'oxidized_{chg}_charges'] = oxidized_charges - self.data_dict[file_name]['atom'][f'reduced_{chg}_charges'] = reduced_charges - #multiplied by -1 to change from charge density to electron density to meet fukui definition - fplus = -1 * (reduced_charges - neutral_charges) - fminus = -1 * (neutral_charges - oxidized_charges) - rad_fukui = (fplus + fminus)/2 - self.data_dict[file_name]['atom']['fplus'] = (fplus) - self.data_dict[file_name]['atom']['fminus'] = (fminus) - self.data_dict[file_name]['atom']['frad'] = (rad_fukui) - else: - self.args.log.write(f"x Skipping file {file_name} as one either neutral, oxidized or reduced does not exist!") - try: - datasets = ( - ("neutral", neutral_data, self.data[file_name].get('neutral')), - ("reduced", reduced_data, self.data[file_name].get('reduced')), - ("oxidized", oxidized_data, self.data[file_name].get('oxidized')), - ) - for label, dataset, source in datasets: - if not dataset: - continue - cpu_times = dataset.metadata.get('cpu_time') if hasattr(dataset, 'metadata') else None - self.module_cpu_seconds += record_cpu_time(self.data_dict, file_name, source, cpu_times) - - except: - self.args.log.write(f'!!Could not obtain CPU time for {file_name}, skipping!!') + first = False + self.args.log.write(f"-- Fukui Parameter Collection starting") + jobs = [] + for raw_file_name in list(self.data.keys()): + file_name = resolve_data_key(raw_file_name, self.data_dict, module_name="FUKUI", logger=self.args.log) + jobs.append((raw_file_name, file_name, self.data[raw_file_name])) + + for result in run_file_jobs(jobs, _parse_fukui_job, workers=self.args.workers, logger=self.args.log): + raw_file_name = result["raw_file_name"] + file_name = result["matched_name"] + if result.get("error"): + self.args.log.write(f"x {result['error']}") + raise SystemExit + + if result.get("skip"): + self.args.log.write(f"x Skipping file {raw_file_name} as one either neutral, oxidized or reduced does not exist!") + continue + + metadata = result["metadata"] + if first == False: + try: + self.args.log.write(f" Package used: {metadata['package']} {metadata['package_version']}") + self.args.log.write(f" Functional used: {metadata['functional']}") + self.args.log.write(f" Basis set used: {metadata['basis_set']}\n") + except: pass + self.args.log.write(f" Charges used for FUKUI: {result['charge_type']}") + first = True + + self.args.log.write_only(f"o Parsing Fukui data from {raw_file_name}") + for key, value in result["mol_values"].items(): + self.data_dict[file_name]['mol'][key] = value + for key, value in result["atom_values"].items(): + self.data_dict[file_name]['atom'][key] = value + + for label, source, cpu_times in result["cpu_records"]: + self.module_cpu_seconds += cpu_times_seconds(cpu_times) + record_cpu_time(self.data_dict, file_name, source, cpu_times) module_cpu_td = datetime.timedelta(seconds=self.module_cpu_seconds) if self.module_cpu_seconds: self.args.log.write(f"-- FUKUI CPU time: {format_timedelta(module_cpu_td)}") @@ -123,48 +211,24 @@ def parse_cc_data(self, file_name, file): return cc_data - def npa_data(self, file, cc_data): - start_npop = None - outfile = open(file, "r") - lines = outfile.readlines() - list_npop = [] - for i, line in enumerate(lines): - if line.find(" Summary of Natural Population Analysis:") > -1: - list_npop.append(i + 6) - start_npop = list_npop[0] - if start_npop != None: - nat_charges = [] - end_npop = start_npop + len(cc_data.atomnos) - for i in range(start_npop, end_npop): - nat_charges.append(float(lines[i].split()[2])) - return nat_charges - def find_first_match(self, list_a, list_b): - for element in list_a: - if element in list_b: - return element - return None # No match found - def fukui_data_dict(self,data): - """ - Initiates a data dictionary to store all the data from the files. - """ - self.args.log.write(f"Initializing data parsing with SMILES and geometry data") - data_dict = {} - for i, file_name in enumerate(data.keys()): - data_dict[file_name] = dict() - data_dict[file_name]["mol"] = dict() - data_dict[file_name]["atom"] = dict() - data_dict[file_name]["bond"] = dict() - parsed_data = parse_cc_data(file_name, data[file_name]['neutral']) - try: - mol = xyz2mol.xyz2mol(parsed_data.atomnos.tolist(), parsed_data.atomcoords[-1].tolist(), charge=parsed_data.charge)[0] - smi = Chem.MolToSmiles(mol) - except: - self.args.log.write("Encountered an issue with the mol embedding. Skipping smiles string.") - data_dict[file_name]["mol"]["smiles"] = smi if 'smi' in locals() else '' - data_dict[file_name]["atom"]["atomnos"] = parsed_data.atomnos - data_dict[file_name]["bond"]["bond_length"] = parsed_data.bond_data_matrix - data_dict[file_name]["mol"]["scfenergy"] = (parsed_data.scfenergies[-1] * eV_to_hartree) - return data_dict + def npa_data(self, file, cc_data): + return _fukui_npa_data(file, cc_data) + def find_first_match(self, list_a, list_b): + return _find_first_match(list_a, list_b) + def fukui_data_dict(self,data): + """ + Initiates a data dictionary to store all the data from the files. + """ + neutral_files = { + file_name: states["neutral"] + for file_name, states in data.items() + if "neutral" in states + } + return initiate_data_dict( + neutral_files, + logger=self.args.log, + workers=self.args.workers, + ) diff --git a/moldscript/get_df.py b/moldscript/get_df.py index 04df916..27834e3 100644 --- a/moldscript/get_df.py +++ b/moldscript/get_df.py @@ -7,6 +7,7 @@ import math import periodictable import datetime +from moldscript.utils import append_run_log, emit class get_df: @@ -20,22 +21,22 @@ def __init__(self, data_dicts, substructure="", prefix="", bond_filter=False, no self.prefix = prefix self.no_bond_filter = bond_filter if no_mol: - print('\n\u25A1 SKIPPING MOLECULE-LEVEL DESCRIPTORS') + emit('Skipping molecule-level descriptors', style="yellow") else: mol_df = self.get_mol_df() if no_bond: - print('\n\u25A1 SKIPPING BOND-LEVEL DESCRIPTORS') + emit('Skipping bond-level descriptors', style="yellow") else: bond_df = self.get_bond_df() if no_atom: - print('\n\u25A1 SKIPPING ATOM-LEVEL DESCRIPTORS') + emit('Skipping atom-level descriptors', style="yellow") else: atom_df = self.get_atom_df() self.get_time() def get_mol_df(self): mol_csv = str(self.prefix) + "molecule_level.csv" - print("\n\u25A1 AGGREGATING MOLECULE-LEVEL DESCRIPTORS INTO {}".format(mol_csv)) + emit("Writing molecule-level descriptor table to {}".format(mol_csv), style="cyan") filenames = list(self.dd.keys()) filenames.remove("CPU_time") data = self.dd @@ -50,7 +51,7 @@ def get_mol_df(self): moldf = tmpdf col = moldf.pop("filename") for prop in list(moldf.keys()): - print(f"\t- {prop}") + append_run_log(f"\t- {prop}") moldf.insert(0, "filename", col) moldf = moldf.round(4) self.energies = moldf[['filename', 'scfenergy']] @@ -59,13 +60,13 @@ def get_mol_df(self): def get_bond_df(self): bond_csv = str(self.prefix) + "bond_level.csv" - print("\n\u25A1 AGGREGATING BOND-LEVEL DESCRIPTORS INTO {}".format(bond_csv)) + emit("Writing bond-level pair descriptor table to {}".format(bond_csv), style="cyan") filenames = list(self.dd.keys()) filenames.remove("CPU_time") data = self.dd props = list(data[filenames[0]]["bond"].keys()) for prop in props: - print(f"\t- {prop}") + append_run_log(f"\t- {prop}") bonddf = pd.DataFrame() for fname in filenames: atoms = np.array(data[fname]["atom"]["atomnos"]) @@ -102,7 +103,7 @@ def get_bond_df(self): else: bonddf = filedf if self.substructure != '': - print(f' Filtering bond data by user defined substructure: {self.substructure}') + emit(f'Filtering bond rows to user-defined substructure: {self.substructure}', style="cyan") final_df = pd.DataFrame() for filename in filenames: idx = self.dd[filename]['substructure'] @@ -113,17 +114,17 @@ def get_bond_df(self): bonddf = bonddf.round(4) if not self.no_bond_filter: if 'bond_order_matrix' in props: - print(f' Filtering bond data by bond order of 0.1') + emit('Applying default bond filter: bond order >= 0.1', style="cyan") bonddf['bond_order_matrix'] = pd.to_numeric(bonddf['bond_order_matrix'], errors='coerce') bonddf = bonddf[bonddf['bond_order_matrix'] >= 0.1] else: - print(f' Filtering bond data by bond length of 3 angstroms') + emit('Applying default bond filter: bond length <= 3 angstroms', style="cyan") bonddf = bonddf[bonddf['bond_length'] <= 3] bonddf.to_csv(bond_csv, index=False) def get_atom_df(self): atom_csv = str(self.prefix) + "atom_level.csv" - print("\n\u25A1 AGGREGATING ATOM-LEVEL DESCRIPTORS INTO {}".format(atom_csv)) + emit("Writing atom-level descriptor table to {}".format(atom_csv), style="cyan") filenames = list(self.dd.keys()) filenames.remove("CPU_time") data = self.dd @@ -132,7 +133,7 @@ def get_atom_df(self): calced_props.remove("atomnos") if calced_props != []: for prop in calced_props: - print(f"\t- {prop}") + append_run_log(f"\t- {prop}") atomdf = pd.DataFrame() for fname in filenames: atom_level_data = data[fname]["atom"] @@ -164,7 +165,7 @@ def get_atom_df(self): atomdf.insert(0, "filename", col) if self.substructure != '': - print(f' Filtering atom data by user defined substructure: {self.substructure}\n') + emit(f'Filtering atom rows to user-defined substructure: {self.substructure}', style="cyan") final_df = pd.DataFrame() for filename in filenames: idx = self.dd[filename]['substructure'] @@ -175,7 +176,7 @@ def get_atom_df(self): try: filename = filenames[0] list(self.dd[filename]['sterics'].keys()) - print(f'\u25A1 ADDING STERIC PARAMETERS TO {atom_csv}') + emit(f'Merging steric buried-volume descriptors into {atom_csv}', style="cyan") steric_df = pd.DataFrame() for filename in filenames: props = list(self.dd[filename]['sterics'].keys()) @@ -191,7 +192,7 @@ def get_atom_df(self): temp_df = pd.DataFrame(tempdic) steric_df = pd.concat([steric_df, temp_df]) for prop in props: - print(f"\t- {prop}") + append_run_log(f"\t- {prop}") atomdf = pd.merge(atomdf, steric_df, on=['filename', 'atom_index'], how='outer') except:pass @@ -209,7 +210,7 @@ def get_time(self): cpu_time += self.dd[file]["CPU_time"] total_seconds = cpu_time.total_seconds() hours = total_seconds / 3600 - print(f'\n\tThe total CPU time used in the generation of the parsed data is {hours:.0f} hours\n') + emit(f'Total parsed-job CPU time: {hours:.0f} hours', style="bold green") def get_atom_lab(self, num): label = periodictable.elements[num] diff --git a/moldscript/lowe.py b/moldscript/lowe.py index f1489db..f7197e9 100644 --- a/moldscript/lowe.py +++ b/moldscript/lowe.py @@ -4,6 +4,7 @@ import pandas as pd import numpy as np +from moldscript.utils import emit class lowe: @@ -20,8 +21,7 @@ def mol_lowe(self): ensemble_mol_csv = str(self.prefix) + 'lowest_energy_molecule_level.csv' mol_df = pd.read_csv(str(self.prefix) + 'molecule_level.csv') mol_df = pd.merge(mol_df, self.energies, on='filename') - print('\n') - print('\u25A1 INCLUDING ONLY LOWEST ENERGY CONFORMER MOL DATA INTO {}'.format(ensemble_mol_csv)) + emit('Including only lowest-energy conformer molecule data into {}'.format(ensemble_mol_csv), style="cyan") basenames = mol_df['filename'].str.split('_conf').str[0].unique() weighted_df = pd.DataFrame() @@ -54,7 +54,7 @@ def mol_lowe(self): def atom_lowe(self): atom_df = pd.read_csv(str(self.prefix) + 'atom_level.csv') ensemble_atom_csv =str(self.prefix) + 'lowest_energy_atom_level.csv' - print('\u25A1 INCLUDING ONLY LOWEST ENERGY CONFORMER ATOM DATA INTO {}'.format(ensemble_atom_csv)) + emit('Including only lowest-energy conformer atom data into {}'.format(ensemble_atom_csv), style="cyan") # Map the weights to the atomic DataFrame based on 'filename weighted_df = atom_df[atom_df['filename'].isin(self.low_confs)] @@ -69,12 +69,11 @@ def atom_lowe(self): def bond_lowe(self): bond_df = pd.read_csv(str(self.prefix) + 'bond_level.csv') ensemble_bond_csv =str(self.prefix) + 'lowest_energy_bond_level.csv' - print('\u25A1 INCLUDING ONLY LOWEST ENERGY CONFORMER BOND DATA INTO {}\n'.format(ensemble_bond_csv)) + emit('Including only lowest-energy conformer bond data into {}'.format(ensemble_bond_csv), style="cyan") # Map the weights to the atomic DataFrame based on 'filename' weighted_df = bond_df[bond_df['filename'].isin(self.low_confs)] weighted_df['filename'] = [k.rsplit('_conf',1)[0] for k in weighted_df['filename']] columns_order = ['filename', 'atom1_idx', 'atom1', 'atom2_idx', 'atom2'] + [col for col in weighted_df.columns if col not in ['filename', 'atom1_idx', 'atom1', 'atom2_idx', 'atom2']] weighted_df = weighted_df[columns_order] - weighted_df = weighted_df.round(4) + weighted_df = weighted_df.round(4) weighted_df.to_csv(ensemble_bond_csv, index=False) - \ No newline at end of file diff --git a/moldscript/min_max.py b/moldscript/min_max.py index fe5d968..f8d1358 100644 --- a/moldscript/min_max.py +++ b/moldscript/min_max.py @@ -4,6 +4,7 @@ import pandas as pd import numpy as np +from moldscript.utils import emit class min_max: def __init__(self, cut=0.95, temp = 298.15, energies =None, prefix=''): @@ -22,7 +23,7 @@ def mol_min_max_range(self): mol_df = pd.read_csv(str(self.prefix) + 'molecule_level.csv') mol_df = pd.merge(mol_df, self.energies, on='filename') - print('\u25A1 CALCULATING MIN, MAX, AND RANGE FOR MOLECULE-LEVEL DESCRIPTORS INTO {}'.format(ensemble_mol_csv)) + emit('Calculating min, max, and range for molecule-level descriptors into {}'.format(ensemble_mol_csv), style="cyan") basenames = mol_df['filename'].str.split('_conf').str[0].unique() result_df = pd.DataFrame() for name in basenames: @@ -39,7 +40,7 @@ def mol_min_max_range(self): threshold = self.threshold # Assume threshold is defined in your class tempdf = tempdf[tempdf['Boltzmann_weight_normalized'] >= threshold] if tempdf.empty: - print(f"All conformers of {name} have Boltzmann weights below the threshold. Skipping.") + emit(f"All conformers of {name} have Boltzmann weights below the threshold. Skipping.", style="yellow") continue # Skip to next molecule # Update weight dictionary with conformers that passed the threshold filtered_weights = pd.Series(tempdf['Boltzmann_weight_normalized'].values, index=tempdf['filename']).to_dict() @@ -87,7 +88,7 @@ def mol_min_max_range(self): def atom_min_max_range(self): atom_df = pd.read_csv(str(self.prefix) + 'atom_level.csv') ensemble_atom_csv = str(self.prefix) + 'min_max_range_atom_level.csv' - print('\u25A1 CALCULATING MIN, MAX, AND RANGE FOR ATOM-LEVEL DESCRIPTORS INTO {}'.format(ensemble_atom_csv)) + emit('Calculating min, max, and range for atom-level descriptors into {}'.format(ensemble_atom_csv), style="cyan") # Map the weights to the atomic DataFrame based on 'filename' # Only include conformers that passed the threshold (weights exist in self.weight_dict) @@ -99,7 +100,7 @@ def atom_min_max_range(self): for name in atom_df['basename'].unique(): tempdf = atom_df[atom_df['basename'] == name] if tempdf.empty: - print(f"No conformers of {name} passed the threshold. Skipping.") + emit(f"No conformers of {name} passed the threshold. Skipping.", style="yellow") continue # Skip to next molecule numerical_cols = tempdf.select_dtypes(include=[np.number]).columns.tolist() # Exclude columns that are not descriptors @@ -150,7 +151,7 @@ def atom_min_max_range(self): def bond_min_max_range(self): bond_df = pd.read_csv(str(self.prefix) + 'bond_level.csv') ensemble_bond_csv =str(self.prefix) + 'min_max_range_bond_level.csv' - print('\u25A1 CALCULATING MIN, MAX, AND RANGE FOR BOND-LEVEL DESCRIPTORS INTO {}'.format(ensemble_bond_csv)) + emit('Calculating min, max, and range for bond-level descriptors into {}'.format(ensemble_bond_csv), style="cyan") bond_df = bond_df[bond_df['filename'].isin(self.weight_dict.keys())].copy() bond_df['Weight'] = bond_df['filename'].map(self.weight_dict) bond_df['basename'] = bond_df['filename'].str.split('_conf').str[0] @@ -158,7 +159,7 @@ def bond_min_max_range(self): for name in bond_df['basename'].unique(): tempdf = bond_df[bond_df['basename'] == name] if tempdf.empty: - print(f"No conformers of {name} passed the threshold. Skipping.") + emit(f"No conformers of {name} passed the threshold. Skipping.", style="yellow") continue # Skip to next molecule numerical_cols = tempdf.select_dtypes(include=[np.number]).columns.tolist() # Exclude columns that are not descriptors diff --git a/moldscript/moldscript.py b/moldscript/moldscript.py index dd7a201..c8b8209 100644 --- a/moldscript/moldscript.py +++ b/moldscript/moldscript.py @@ -11,15 +11,25 @@ from moldscript.sterics import sterics from moldscript.charges import charges from moldscript.lowe import lowe +from moldscript.MLIP import mlip from moldscript.argument_parser import ( - command_line_args, - moldscript_version, - moldscript_ref, - time_run, -) + command_line_args, + moldscript_version, + moldscript_ref, + time_run, + write_arguments_file, +) from moldscript.boltz import boltz from moldscript.fmo import fmo -import time +import time +from moldscript.utils import ( + append_run_log, + emit, + initialize_run_log, + print_run_header, + terminal_error, + terminal_success, +) header = """ • ▌ ▄ ·. ▄▄▌ ·▄▄▄▄ .▄▄ · ▄▄· ▄▄▄ ▪ ▄▄▄·▄▄▄▄▄ @@ -30,45 +40,42 @@ Paton Research Group, CO 2024 """ -def checks(): +def checks(): # this is a dummy import just to warn the user if Open babel is not installed try: command_run_1 = ["obabel", "-H"] subprocess.run( command_run_1, stdout=subprocess.DEVNULL, stderr=subprocess.DEVNULL ) - except FileNotFoundError: - print( - "x Open Babel is not installed! You can install the program with 'conda install -c conda-forge openbabel'" - ) - sys.exit() - try: - from rdkit.Chem import AllChem as Chem - except ModuleNotFoundError: - print( - "x RDKit is not installed! You can install the program with 'conda install -c conda-forge rdkit'" - ) - + except FileNotFoundError: + terminal_error( + "x Open Babel is not installed! You can install the program with 'conda install -c conda-forge openbabel'" + ) + sys.exit() + try: + from rdkit.Chem import AllChem as Chem + except ModuleNotFoundError: + terminal_error( + "x RDKit is not installed! You can install the program with 'conda install -c conda-forge rdkit'" + ) -def main(): - # This chunk parses the CLI arguments and load user-defined arguments from command line - args = command_line_args() - tstart = time.time() - - data_dicts = {} - - print(header) - print( - " MOLDSCRIPT v {} {} \n {}\n".format( - moldscript_version, time_run, moldscript_ref - ) - ) - print(f" Arguments passed to program: \n {sys.argv[1:]}\n") - - - if args.link: +def main(): + # This chunk parses the CLI arguments and load user-defined arguments from command line + args = command_line_args() + tstart = time.time() + + data_dicts = {} + + initialize_run_log(args.output, moldscript_version, time_run, moldscript_ref, sys.argv[1:]) + print_run_header(moldscript_version, time_run, moldscript_ref, sys.argv[1:]) + arguments_file = write_arguments_file(args) + if arguments_file: + emit(f"Saved reproducible argument file to {arguments_file}", style="cyan") + + + if args.link: # ALL DATA all_read = files(calc="link", path=args.link, program=args.program) if args.opt: @@ -84,69 +91,80 @@ def main(): else: # OPT first_read = '' - if args.opt: - opt_read = files("opt", args.opt, data_dicts, args.suffix_opt) - if first_read == '': - first_read = opt_read.file_data - opt_data = opt(opt_read.file_data, data_dicts) - data_dicts = opt_data.file_data + if args.opt: + opt_read = files("opt", args.opt, data_dicts, args.suffix_opt) + if first_read == '': + first_read = opt_read.file_data + opt_data = opt(opt_read.file_data, data_dicts, output=args.output, workers=args.workers) + data_dicts = opt_data.file_data # SPC if args.spc: spc_read = files(calc="spc", path=args.spc, data_dict=data_dicts, suffix=args.suffix_spc) if first_read == '': first_read = spc_read.file_data - spc_data = spc(spc_read.file_data, data_dicts) - data_dicts = spc_data.file_data + spc_data = spc(spc_read.file_data, data_dicts, output=args.output, workers=args.workers) + data_dicts = spc_data.file_data # Charges if args.charges: chg_read = files(calc="charges", path=args.charges, data_dict=data_dicts, suffix=args.suffix_charges) if first_read == '': first_read = chg_read.file_data - chg_data = charges(chg_read.file_data, data_dicts) - data_dicts = chg_data.file_data + chg_data = charges(chg_read.file_data, data_dicts, output=args.output, workers=args.workers) + data_dicts = chg_data.file_data # FMO if args.fmo: fmo_read = files(calc="fmo", path=args.fmo, data_dict=data_dicts, suffix=args.suffix_fmo) if first_read == '': first_read = fmo_read.file_data - fmo_data = fmo(fmo_read.file_data, data_dicts) - data_dicts = fmo_data.file_data + fmo_data = fmo(fmo_read.file_data, data_dicts, output=args.output, workers=args.workers) + data_dicts = fmo_data.file_data # NMR if args.nmr: nmr_read = files("nmr", args.nmr, data_dicts, args.suffix_nmr) if first_read == '': first_read = nmr_read.file_data - nmr_data = nmr(nmr_read.file_data, data_dicts) - data_dicts = nmr_data.file_data + nmr_data = nmr(nmr_read.file_data, data_dicts, output=args.output, workers=args.workers) + data_dicts = nmr_data.file_data # NBO if args.nbo: nbo_read = files("nbo", args.nbo, data_dicts, args.suffix_nbo) if first_read == '': first_read = nbo_read.file_data - nbo_data = nbo(nbo_read.file_data, data_dicts) - data_dicts = nbo_data.file_data + nbo_data = nbo(nbo_read.file_data, data_dicts, output=args.output, workers=args.workers) + data_dicts = nbo_data.file_data - # FUKUI - if args.fukui_neutral and args.fukui_reduced and args.fukui_oxidized: - print('FUKUI PATH', [args.fukui_neutral, args.fukui_reduced, args.fukui_oxidized]) - fukui_read = files(calc="fukui", data_dict=data_dicts, path=[args.fukui_neutral, args.fukui_reduced, args.fukui_oxidized], suffix= [args.suffix_fukui_neutral, args.suffix_fukui_reduced, args.suffix_fukui_oxidized]) - fukui_data = fukui(fukui_read.file_data, data_dicts) - data_dicts = fukui_data.data_dict - - if args.substructure != "": - substructure_read = files(data_dict=data_dicts, calc="substructure", path=args.opt, suffix=args.suffix_opt) - data_dicts = substructure(substructure_read.file_data, data_dicts, args.substructure).file_data - - if args.volume != False or args.vall != False: - data_dicts = sterics(first_read, data_dicts, args.volume, args.vall, args.radius).dd - + # MLIP / MACE-Polar extxyz + if args.mlip_neutral: + mlip_data = mlip( + neutral=args.mlip_neutral, + reduced=args.mlip_reduced, + oxidized=args.mlip_oxidized, + data_dict=data_dicts, + output=args.output, + ) + data_dicts = mlip_data.file_data + + # FUKUI + if args.fukui_neutral and args.fukui_reduced and args.fukui_oxidized: + emit(f"FUKUI paths: {[args.fukui_neutral, args.fukui_reduced, args.fukui_oxidized]}", style="cyan") + fukui_read = files(calc="fukui", data_dict=data_dicts, path=[args.fukui_neutral, args.fukui_reduced, args.fukui_oxidized], suffix= [args.suffix_fukui_neutral, args.suffix_fukui_reduced, args.suffix_fukui_oxidized]) + fukui_data = fukui(fukui_read.file_data, data_dicts, output=args.output, workers=args.workers) + data_dicts = fukui_data.data_dict + + if args.substructure != "": + substructure_read = files(data_dict=data_dicts, calc="substructure", path=args.opt, suffix=args.suffix_opt) + data_dicts = substructure(substructure_read.file_data, data_dicts, args.substructure, output=args.output).file_data + + if args.volume != False or args.vall != False: + data_dicts = sterics(first_read, data_dicts, args.volume, args.vall, args.radius, output=args.output).dd + df_getter = get_df(data_dicts, substructure=args.substructure, prefix = args.output, bond_filter=args.no_bond_filter, no_mol=args.no_mol, no_atom=args.no_atom, no_bond=args.no_bond, mol_vector=args.mol_vector) - + if args.boltz: boltz(temp=args.temp, prefix=args.output, energies = df_getter.energies) @@ -155,8 +173,10 @@ def main(): if args.lowe: lowe(prefix=args.output, energies = df_getter.energies) - tfin = time.time() - print(F"\n\tMolDscript finished running in {round(tfin - tstart, 2)} seconds") + tfin = time.time() + message = f"MolDscript finished running in {round(tfin - tstart, 2)} seconds" + append_run_log(message) + terminal_success(message) if __name__ == "__main__": checks() - main() \ No newline at end of file + main() diff --git a/moldscript/nbo.py b/moldscript/nbo.py index 3df23d8..769e787 100644 --- a/moldscript/nbo.py +++ b/moldscript/nbo.py @@ -5,11 +5,118 @@ import sys, os import time -import datetime -import cclib as cc -from moldscript.argument_parser import load_variables -from moldscript.utils import get_filename, initiate_data_dict, record_cpu_time, format_timedelta -class nbo: +import datetime +import cclib as cc +from moldscript.argument_parser import load_variables +from moldscript.utils import ( + initiate_data_dict, + record_cpu_time, + format_timedelta, + resolve_data_key, + run_file_jobs, + cpu_times_seconds, +) + + +def _read_output_lines(file): + with open(file, "r") as outfile: + return outfile.readlines() + + +def _parse_nbo_version_from_lines(lines): + version = None + for line in lines: + if line.find("******* NBO") > -1: + version = " ".join(line.split()[1:3]) + return version + + +def _nbo_bondorders_from_lines(lines): + start_wiberg, end_wiberg = None, None + for i, line in enumerate(lines): + if line.find("Wiberg bond index, Totals by atom:") > -1: + start_wiberg = i + 4 + if line.find("NBI: Natural Binding Index (NCU strength parameters)") > -1: + end_wiberg = i - 2 + + if start_wiberg is None or end_wiberg is None: + return None + wiberg_bos = [] + for i in range(start_wiberg, end_wiberg): + wiberg_bos.append(float(lines[i].split()[2])) + return wiberg_bos + + +def _nbo_bondorders_matrix_from_lines(lines, bondorders): + if not bondorders: + return [] + + start_wiberg_ind, end_wiberg_ind = None, None + for i, line in enumerate(lines): + if line.find("Wiberg bond index matrix ") > -1: + start_wiberg_ind = i + 2 + if line.find("Wiberg bond index") > -1: + end_wiberg_ind = i - 1 + + wiberg_bos_matrix = [] + if start_wiberg_ind is not None and end_wiberg_ind is not None: + for i in range(start_wiberg_ind, end_wiberg_ind): + if lines[i].find("Atom") > -1: + for j, atom_idx in enumerate(lines[i].split()): + wbo_ind = [] + if atom_idx != "Atom": + for k in range(i + 2, i + 2 + len(bondorders)): + wbo_ind.append(lines[k].split()[j + 1]) + wiberg_bos_matrix.append(wbo_ind) + return wiberg_bos_matrix + + +def _nbo_npa_from_lines(lines, atom_count): + start_npop = None + for i, line in enumerate(lines): + if line.find(" Summary of Natural Population Analysis:") > -1: + start_npop = i + 6 + + if start_npop is None: + return None + nat_charges = [] + end_npop = start_npop + atom_count + for i in range(start_npop, end_npop): + nat_charges.append(float(lines[i].split()[2])) + return nat_charges + + +def _parse_nbo_job(job): + file_name, source_path, matched_name = job + try: + parser = cc.io.ccopen(source_path) + nbo_data = parser.parse() + lines = _read_output_lines(source_path) + bondorders = _nbo_bondorders_from_lines(lines) + bondorders_matrix = _nbo_bondorders_matrix_from_lines(lines, bondorders) + natural_charge = _nbo_npa_from_lines(lines, len(nbo_data.atomnos)) + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "natural_charge": natural_charge, + "bondorders": bondorders, + "bondorders_matrix": bondorders_matrix, + "nbo_version": _parse_nbo_version_from_lines(lines), + "metadata": getattr(nbo_data, "metadata", {}), + "cpu_times": nbo_data.metadata.get("cpu_time") if hasattr(nbo_data, "metadata") else None, + "error": None, + } + except BaseException as exc: + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "error": f"Could not parse {file_name} to obtain NBO information: {exc}", + } + + +class nbo: """ Class containing all the functions for the NBO module related to Gaussian output files """ @@ -20,10 +127,14 @@ def __init__(self, data, data_dict: dict, create_dat=True, **kwargs) -> None: # load default and user-specified variables self.args = load_variables(kwargs, "NBO", create_dat=create_dat) self.data = data - self.data_dict = data_dict - self.module_cpu_seconds = 0.0 - if self.data_dict == {}: - self.data_dict = initiate_data_dict(self.data, logger=self.args.log) + self.data_dict = data_dict + self.module_cpu_seconds = 0.0 + if self.data_dict == {}: + self.data_dict = initiate_data_dict( + self.data, + logger=self.args.log, + workers=self.args.workers, + ) self.fnames = self.data_dict.keys() if len(self.data.keys()) == 0: @@ -43,57 +154,45 @@ def __init__(self, data, data_dict: dict, create_dat=True, **kwargs) -> None: def get_data(self): - self.args.log.write(f"-- NBO Parameter Collection starting") - self.module_cpu_seconds = 0.0 - total = len(self.data) - last_step = 0 - for i, file_name in enumerate(self.data.keys(), start=1): - percent = int((i / total) * 100) if total else 100 - step = percent // 5 - if step > last_step: - for s in range(last_step + 1, step + 1): - self.args.log.write(f"Progress: {s * 5}% ({i}/{total})") - last_step = step - nbo_data = self.parse_cc_data(file_name, self.data[file_name]) - - if i == 0: - self.args.log.write(f" Package used: {nbo_data.metadata['package']} {nbo_data.metadata['package_version']}") - try: - nbo_version = self.parse_nbo_version(self.data[file_name]) - self.args.log.write(f" NBO version used: {nbo_version}") - self.args.log.write(f" Functional used: {nbo_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {nbo_data.metadata['basis_set']}\n") - except: - pass - - if nbo_data != None: - self.args.log.write_only(f"o Parsing NBO data from {file_name}") - file_name = get_filename(file_name, self.data_dict) - self.data_dict[file_name]['atom']["natural_charge"] = nbo_data.atomcharges["natural"] - self.data_dict[file_name]['atom']["bond_orders"] = nbo_data.bondorders - if nbo_data.bondorders_matrix != []: - self.data_dict[file_name]['bond']["bond_order_matrix"] = nbo_data.bondorders_matrix - - - else: - self.args.log.write(f"Skipping file {file_name} as NBO data didnt exist\n") - - cpu_times = nbo_data.metadata.get("cpu_time") if nbo_data and hasattr(nbo_data, "metadata") else None - self.module_cpu_seconds += record_cpu_time(self.data_dict, file_name, self.data[file_name], cpu_times) + self.args.log.write(f"-- NBO Parameter Collection starting") + self.module_cpu_seconds = 0.0 + jobs = [] + for file_name in self.data.keys(): + source_path = self.data[file_name] + matched_name = resolve_data_key(file_name, self.data_dict, module_name="NBO", logger=self.args.log) + jobs.append((file_name, source_path, matched_name)) + + for idx, result in enumerate( + run_file_jobs(jobs, _parse_nbo_job, workers=self.args.workers, logger=self.args.log) + ): + if result.get("error"): + self.args.log.write(f"\nx {result['error']}") + raise SystemExit + + if idx == 0: + metadata = result["metadata"] + try: + self.args.log.write(f" Package used: {metadata['package']} {metadata['package_version']}") + self.args.log.write(f" NBO version used: {result['nbo_version']}") + self.args.log.write(f" Functional used: {metadata['functional']}") + self.args.log.write(f" Basis set used: {metadata['basis_set']}\n") + except: + pass + + self.args.log.write_only(f"o Parsing NBO data from {result['file_name']}") + matched_name = result["matched_name"] + self.data_dict[matched_name]['atom']["natural_charge"] = result["natural_charge"] + self.data_dict[matched_name]['atom']["bond_orders"] = result["bondorders"] + if result["bondorders_matrix"] != []: + self.data_dict[matched_name]['bond']["bond_order_matrix"] = result["bondorders_matrix"] + + self.module_cpu_seconds += cpu_times_seconds(result["cpu_times"]) + record_cpu_time(self.data_dict, matched_name, result["source_path"], result["cpu_times"]) return self.data_dict - def parse_nbo_version(self, file): - start_version = None - outfile = open(file, "r") - lines = outfile.readlines() - for i, line in enumerate(lines): - if line.find("******* NBO") > -1: - start_version = i - - if start_version != None: - version = ' '.join(lines[start_version].split()[1:3]) - return version + def parse_nbo_version(self, file): + return _parse_nbo_version_from_lines(_read_output_lines(file)) def get_filename(self): pass @@ -110,75 +209,19 @@ def parse_cc_data(self, file_name, file): ) cc_data = None - try: - setattr(cc_data, "bondorders", self.bondorders(file, cc_data)) - except: - setattr(cc_data, "bondorders", None) - - setattr(cc_data, "bondorders_matrix", self.bondorders_matrix(file, cc_data)) - - try: - cc_data.atomcharges["natural"] = self.npa_data(file, cc_data) - except: - cc_data.atomcharges["natural"] = None - return cc_data - - def bondorders(self, file, cc_data): - start_wiberg, end_wiberg = None, None - outfile = open(file, "r") - lines = outfile.readlines() - for i, line in enumerate(lines): - if line.find("Wiberg bond index, Totals by atom:") > -1: - start_wiberg = i + 4 - if ( - line.find("NBI: Natural Binding Index (NCU strength parameters)") - > -1 - ): - end_wiberg = i - 2 - - if start_wiberg != None and end_wiberg != None: - wiberg_bos = [] - for i in range(start_wiberg, end_wiberg): - wiberg_bos.append(float(lines[i].split()[2])) - return wiberg_bos - - def bondorders_matrix(self, file, cc_data): - - start_wiberg_ind, end_wiberg_ind = None, None - outfile = open(file, "r") - lines = outfile.readlines() - - for i, line in enumerate(lines): - if line.find("Wiberg bond index matrix ") > -1: - start_wiberg_ind = i + 2 - if line.find("Wiberg bond index") > -1: - end_wiberg_ind = i - 1 - wiberg_bos_matrix = [] - if start_wiberg_ind != None and end_wiberg_ind != None: - - for i in range(start_wiberg_ind, end_wiberg_ind): - if lines[i].find("Atom") > -1: - for j, atom_idx in enumerate(lines[i].split()): - wbo_ind = [] - if atom_idx != "Atom": - for k in range(i + 2, i + 2 + len(cc_data.bondorders)): - wbo_ind.append(lines[k].split()[j + 1]) - wiberg_bos_matrix.append(wbo_ind) - return wiberg_bos_matrix - - def npa_data(self, file, cc_data): - start_npop = None - outfile = open(file, "r") - lines = outfile.readlines() - for i, line in enumerate(lines): - if line.find(" Summary of Natural Population Analysis:") > -1: - start_npop = i + 6 - - if start_npop != None: - nat_charges = [] - end_npop = start_npop + len(cc_data.atomnos) - for i in range(start_npop, end_npop): - nat_charges.append(float(lines[i].split()[2])) - return nat_charges + lines = _read_output_lines(file) + setattr(cc_data, "bondorders", _nbo_bondorders_from_lines(lines)) + setattr(cc_data, "bondorders_matrix", _nbo_bondorders_matrix_from_lines(lines, cc_data.bondorders)) + cc_data.atomcharges["natural"] = _nbo_npa_from_lines(lines, len(cc_data.atomnos)) + return cc_data + + def bondorders(self, file, cc_data): + return _nbo_bondorders_from_lines(_read_output_lines(file)) + + def bondorders_matrix(self, file, cc_data): + return _nbo_bondorders_matrix_from_lines(_read_output_lines(file), cc_data.bondorders) + + def npa_data(self, file, cc_data): + return _nbo_npa_from_lines(_read_output_lines(file), len(cc_data.atomnos)) diff --git a/moldscript/nmr.py b/moldscript/nmr.py index 4542997..50fd0cd 100644 --- a/moldscript/nmr.py +++ b/moldscript/nmr.py @@ -6,10 +6,85 @@ import sys, os import time import datetime -import cclib as cc -from collections import defaultdict -from moldscript.argument_parser import load_variables -from moldscript.utils import initiate_data_dict, record_cpu_time, format_timedelta +import cclib as cc +from collections import defaultdict +from moldscript.argument_parser import load_variables +from moldscript.utils import ( + initiate_data_dict, + record_cpu_time, + format_timedelta, + resolve_data_key, + run_file_jobs, + cpu_times_seconds, +) + + +def _gaussian_nmr_shielding(file): + with open(file, "r") as outfile: + lines = outfile.readlines() + for i in range(0, len(lines)): + if lines[i].find("shielding tensors") > -1: + start = i + 2 + if lines[i].find("End of Minotr F.D.") > -1: + end = i - 1 + nmr_shielding = [] + for j in range(start, end - 1, 5): + nmr = lines[j].split()[4] + if nmr == "Anisotropy": #Bad formatting in Gaussian + nmr_line = lines[j].split()[3] + nmr = nmr_line.strip("=") + nmr = float(nmr) + nmr_shielding.append(nmr) + return nmr_shielding + + +def _orca_nmr_shielding(file): + with open(file, "r") as outfile: + lines = outfile.readlines() + for i in range(0, len(lines)): + if lines[i].find("CHEMICAL SHIELDING SUMMARY (ppm)") > -1: + idx = i + 6 + nmr_shielding = [] + line = True + for i in range(idx, len(lines)): + line = lines[idx] + if line.split() == []: + break + nmr = float(line.split()[2]) + nmr_shielding.append(nmr) + idx += 1 + return nmr_shielding + + +def _parse_nmr_job(job): + file_name, source_path, matched_name = job + try: + parser = cc.io.ccopen(source_path) + nmr_data = parser.parse() + package = nmr_data.metadata["package"].lower() + if package == "gaussian": + nmr_shielding = _gaussian_nmr_shielding(source_path) + elif package == "orca": + nmr_shielding = _orca_nmr_shielding(source_path) + else: + raise ValueError(f"Unsupported nmr tensor program: {nmr_data.metadata['package']}") + + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "nmr_shielding": nmr_shielding, + "metadata": getattr(nmr_data, "metadata", {}), + "cpu_times": nmr_data.metadata.get("cpu_time") if hasattr(nmr_data, "metadata") else None, + "error": None, + } + except BaseException as exc: + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "error": f"Could not parse {file_name} to obtain NMR shielding information: {exc}", + } class nmr: @@ -23,10 +98,14 @@ def __init__(self, data, data_dicts, create_dat=True, **kwargs): # load default and user-specified variables self.args = load_variables(kwargs, "NMR", create_dat=create_dat) self.data = data - self.data_dict = data_dicts - self.module_cpu_seconds = 0.0 - if self.data_dict == {}: - self.data_dict = initiate_data_dict(self.data, logger=self.args.log) + self.data_dict = data_dicts + self.module_cpu_seconds = 0.0 + if self.data_dict == {}: + self.data_dict = initiate_data_dict( + self.data, + logger=self.args.log, + workers=self.args.workers, + ) self.flist = list(data_dicts.keys()) if len(self.data.keys()) == 0: @@ -43,39 +122,37 @@ def __init__(self, data, data_dicts, create_dat=True, **kwargs): def get_data(self): mydict = lambda: defaultdict(mydict) - file_data = mydict() - - self.args.log.write(f"-- NMR Parameter Collection starting") - self.module_cpu_seconds = 0.0 - total = len(self.data) - last_step = 0 - for i, file_name in enumerate(self.data.keys(), start=1): - percent = int((i / total) * 100) if total else 100 - step = percent // 5 - if step > last_step: - for s in range(last_step + 1, step + 1): - self.args.log.write(f"Progress: {s * 5}% ({i}/{total})") - last_step = step - # try: - file_name = self.get_filename(file_name) - nmr_data = self.parse_cc_data(file_name, self.data[file_name]) - # except: - # nmr_data = None - try: - if i == 0: - self.args.log.write(f" Package used: {nmr_data.metadata['package']} {nmr_data.metadata['package_version']}") - self.args.log.write(f" Functional used: {nmr_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {nmr_data.metadata['basis_set']}\n") - except: - pass - if nmr_data != None: - self.args.log.write_only(f"o Parsing NMR Shielding Tensors from {file_name}") - self.data_dict[file_name]["atom"]["nmr_shielding"] = nmr_data.nmr_shielding - else: - self.args.log.write(f"! Skipping {file_name} as NMR data not found") - - cpu_times = nmr_data.metadata.get("cpu_time") if nmr_data and hasattr(nmr_data, "metadata") else None - self.module_cpu_seconds += record_cpu_time(self.data_dict, file_name, self.data[file_name], cpu_times) + file_data = mydict() + + self.args.log.write(f"-- NMR Parameter Collection starting") + self.module_cpu_seconds = 0.0 + jobs = [] + for file_name in self.data.keys(): + source_path = self.data[file_name] + filename = self.get_filename(file_name) + jobs.append((file_name, source_path, filename)) + + for idx, result in enumerate( + run_file_jobs(jobs, _parse_nmr_job, workers=self.args.workers, logger=self.args.log) + ): + if result.get("error"): + self.args.log.write(f"\nx {result['error']}") + raise SystemExit + + if idx == 0: + metadata = result["metadata"] + try: + self.args.log.write(f" Package used: {metadata['package']} {metadata['package_version']}") + self.args.log.write(f" Functional used: {metadata['functional']}") + self.args.log.write(f" Basis set used: {metadata['basis_set']}\n") + except: + pass + filename = result["matched_name"] + self.args.log.write_only(f"o Parsing NMR Shielding Tensors from {result['file_name']}") + self.data_dict[filename]["atom"]["nmr_shielding"] = result["nmr_shielding"] + + self.module_cpu_seconds += cpu_times_seconds(result["cpu_times"]) + record_cpu_time(self.data_dict, filename, result["source_path"], result["cpu_times"]) module_cpu_td = datetime.timedelta(seconds=self.module_cpu_seconds) if self.module_cpu_seconds: self.args.log.write(f"-- NMR CPU time: {format_timedelta(module_cpu_td)}") @@ -95,60 +172,12 @@ def parse_cc_data(self, file_name, file): return cc_data - def gaussian_nmr_shielding(self, file): - outfile = open(file, "r") - lines = outfile.readlines() - for i in range(0, len(lines)): - if lines[i].find("shielding tensors") > -1: - start = i + 2 - if lines[i].find("End of Minotr F.D.") > -1: - end = i - 1 - nmr_shielding = [] - for j in range(start, end - 1, 5): - nmr = lines[j].split()[4] - if nmr == "Anisotropy": #Bad formatting in Gaussian - nmr_line = lines[j].split()[3] - nmr = nmr_line.strip("=") - nmr = float(nmr) - nmr_shielding.append(nmr) - return nmr_shielding - - def orca_nmr_shielding(self, file): - outfile = open(file, "r") - lines = outfile.readlines() - for i in range(0, len(lines)): - if lines[i].find("CHEMICAL SHIELDING SUMMARY (ppm)") > -1: - idx = i + 6 - nmr_shielding = [] - line = True - for i in range(idx, len(lines)): - line = lines[idx] - if line.split() == []: - break - nmr = float(line.split()[2]) - nmr_shielding.append(nmr) - idx += 1 - return nmr_shielding - - def get_filename(self, fullname): - flist = list(self.data_dict.keys()) - tempname = fullname - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except ValueError: - pass - for i in range(fullname.count("_")+1): - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except: - tempname = tempname.rsplit("_", 1)[0] - self.args.log.write_only(tempname) - self.args.log.write_only( - f"Error processing file {fullname}. Ensure consistent naming as described in the docs." - ) - raise SystemExit + def gaussian_nmr_shielding(self, file): + return _gaussian_nmr_shielding(file) + + def orca_nmr_shielding(self, file): + return _orca_nmr_shielding(file) + + def get_filename(self, fullname): + return resolve_data_key(fullname, self.data_dict, module_name="NMR", logger=self.args.log) diff --git a/moldscript/opt.py b/moldscript/opt.py index 24b42b5..145f0c5 100644 --- a/moldscript/opt.py +++ b/moldscript/opt.py @@ -10,7 +10,15 @@ from moldscript.argument_parser import load_variables import numpy as np from rdkit import Chem -from moldscript.utils import eV_to_hartree, initiate_data_dict, parse_cc_data, record_cpu_time, format_timedelta +from moldscript.utils import ( + eV_to_hartree, + initiate_data_dict, + parse_cc_data, + record_cpu_time, + format_timedelta, + report_job_progress, + cpu_times_seconds, +) import moldscript.xyz2mol as xyz2mol class opt: @@ -23,32 +31,45 @@ def __init__(self, data, data_dict, create_dat=True, **kwargs): # load default and user-specified variables self.args = load_variables(kwargs, "OPT", create_dat=create_dat) self.data = data - self.data_dict = data_dict - self.module_cpu_seconds = 0.0 - if self.data_dict == {}: - self.data_dict = initiate_data_dict(self.data, logger=self.args.log) - if len(self.data.keys()) == 0: - print( - f"\nx Could not find files to obtain optimization information. Exiting program" - ) - sys.exit() + self.data_dict = data_dict + self.module_cpu_seconds = 0.0 + if self.data_dict == {}: + self.data_dict = initiate_data_dict( + self.data, + logger=self.args.log, + workers=self.args.workers, + ) + if len(self.data.keys()) == 0: + self.args.log.write( + f"\nx Could not find files to obtain optimization information. Exiting program" + ) + sys.exit() else: self.file_data = self.get_data() if create_dat: elapsed_time = round(time.time() - start_time_overall, 2) - module_cpu_td = datetime.timedelta(seconds=self.module_cpu_seconds) - if self.module_cpu_seconds: - self.args.log.write_only(f"\n QM optimizations CPU time: {format_timedelta(module_cpu_td)}") - self.args.log.write_only(f"-- Optimization Parameter Collection complete in {elapsed_time} seconds\n") + module_cpu_td = datetime.timedelta(seconds=self.module_cpu_seconds) + if self.module_cpu_seconds: + self.args.log.write_only(f"\n QM optimizations CPU time: {format_timedelta(module_cpu_td)}") + self.args.log.write(f"-- Optimization Parameter Collection complete in {elapsed_time} seconds\n") + self.args.log.finalize() def get_data(self): mydict = lambda: defaultdict(mydict) - self.args.log.write(f"-- Optimization Parameter Collection starting") - self.module_cpu_seconds = 0.0 - test_file = self.data[list(self.data.keys())[0]] + self.args.log.write(f"-- Optimization Parameter Collection starting") + self.module_cpu_seconds = 0.0 + if all(self.data_dict.get(file_name, {}).get("CPU_time") for file_name in self.data): + self.module_cpu_seconds = sum( + self.data_dict[file_name]["CPU_time"].total_seconds() + for file_name in self.data + ) + report_job_progress(self.args.log, len(self.data), len(self.data)) + return self.data_dict + + test_file = self.data[list(self.data.keys())[0]] xtb = False with open(test_file, 'r') as f: for _ in f: # Read the first 10 lines @@ -58,21 +79,17 @@ def get_data(self): self.args.log.write(f'- Identified XTB opt file') break - total = len(self.data) - last_step = 0 - for i, file_name in enumerate(self.data.keys(), start=1): - percent = int((i / total) * 100) if total else 100 - step = percent // 5 - if step > last_step: - for s in range(last_step + 1, step + 1): - self.args.log.write(f"Progress: {s * 5}% ({i}/{total})") - last_step = step - self.args.log.write_only(f"o Parsing CPU time from {os.path.basename(file_name)}") - if xtb == False: + total = len(self.data) + last_step = 0 + for i, file_name in enumerate(self.data.keys(), start=1): + last_step = report_job_progress(self.args.log, i, total, last_step) + self.args.log.write_only(f"o Parsing optimization data from {os.path.basename(file_name)}") + if xtb == False: # convert log to smiles - opt_data = parse_cc_data(file_name, self.data[file_name]) - cpu_times = opt_data.metadata.get('cpu_time') if hasattr(opt_data, 'metadata') else None - self.module_cpu_seconds += record_cpu_time(self.data_dict, file_name, self.data[file_name], cpu_times) + opt_data = parse_cc_data(file_name, self.data[file_name]) + cpu_times = opt_data.metadata.get('cpu_time') if hasattr(opt_data, 'metadata') else None + self.module_cpu_seconds += cpu_times_seconds(cpu_times) + record_cpu_time(self.data_dict, file_name, self.data[file_name], cpu_times) elif xtb == True: full_name = self.data[file_name] with open(full_name, 'r') as f: @@ -82,7 +99,8 @@ def get_data(self): cpu_time_line = next(f).strip() days, hours, minutes, seconds = map(float, cpu_time_line.split()[2::2]) total_seconds = days * 86400 + hours * 3600 + minutes * 60 + seconds - cpu_span = datetime.timedelta(seconds=total_seconds) - self.module_cpu_seconds += record_cpu_time(self.data_dict, file_name, self.data[file_name], [cpu_span]) + cpu_span = datetime.timedelta(seconds=total_seconds) + self.module_cpu_seconds += cpu_times_seconds([cpu_span]) + record_cpu_time(self.data_dict, file_name, self.data[file_name], [cpu_span]) return self.data_dict diff --git a/moldscript/spc.py b/moldscript/spc.py index 96cbbff..4bda8ce 100644 --- a/moldscript/spc.py +++ b/moldscript/spc.py @@ -6,9 +6,39 @@ import sys, os import time import datetime -import cclib as cc -from moldscript.argument_parser import load_variables -from moldscript.utils import eV_to_hartree, initiate_data_dict, record_cpu_time, format_timedelta +import cclib as cc +from moldscript.argument_parser import load_variables +from moldscript.utils import ( + eV_to_hartree, + initiate_data_dict, + record_cpu_time, + format_timedelta, + resolve_data_key, + run_file_jobs, + cpu_times_seconds, +) + + +def _parse_spc_job(job): + file_name, source_path, matched_name = job + try: + spc_data = cc.io.ccread(source_path) + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "scfenergy": spc_data.scfenergies[-1] * eV_to_hartree, + "metadata": getattr(spc_data, "metadata", {}), + "cpu_times": spc_data.metadata.get("cpu_time") if hasattr(spc_data, "metadata") else None, + "error": None, + } + except BaseException as exc: + return { + "file_name": file_name, + "source_path": source_path, + "matched_name": matched_name, + "error": f"Could not parse {file_name} to obtain spc energy information: {exc}", + } class spc: """ @@ -21,10 +51,14 @@ def __init__(self, data, data_dict, create_dat=True, **kwargs): # load default and user-specified variables self.args = load_variables(kwargs, "SPC", create_dat=create_dat) self.data = data - self.data_dict = data_dict - self.module_cpu_seconds = 0.0 - if self.data_dict == {}: - self.data_dict = initiate_data_dict(self.data, logger=self.args.log) + self.data_dict = data_dict + self.module_cpu_seconds = 0.0 + if self.data_dict == {}: + self.data_dict = initiate_data_dict( + self.data, + logger=self.args.log, + workers=self.args.workers, + ) if len(self.data.keys()) == 0: self.args.log.write(f"\nx Could not find files to obtain information for single point correction") self.args.log.finalize() @@ -44,32 +78,33 @@ def get_data(self): self.args.log.write(f" --- Single Point Energy Collection starting") self.module_cpu_seconds = 0.0 - total = len(self.data) - last_step = 0 - for idx, file_name in enumerate(self.data.keys(), start=1): - percent = int((idx / total) * 100) if total else 100 - step = percent // 5 - if step > last_step: - for s in range(last_step + 1, step + 1): - self.args.log.write(f"Progress: {s * 5}% ({idx}/{total})") - last_step = step - spc_data = self.parse_cc_data(file_name, self.data[file_name]) - - filename = self.get_filename(file_name) - - try: - if list(self.data.keys()).index(file_name) == 0: - self.args.log.write(f" Functional used: {spc_data.metadata['functional']}") - self.args.log.write(f" Basis set used: {spc_data.metadata['basis_set']}") - except: - pass - self.args.log.write_only(f"o Parsing SPC Energy Data from {os.path.basename(file_name)}") - self.data_dict[filename]['mol']['scfenergy'] = ( - spc_data.scfenergies[-1] * eV_to_hartree) - - cpu_times = spc_data.metadata.get("cpu_time") if spc_data and hasattr(spc_data, "metadata") else None - self.module_cpu_seconds += record_cpu_time(self.data_dict, file_name, self.data[file_name], cpu_times) - return self.data_dict + jobs = [] + for file_name in self.data.keys(): + source_path = self.data[file_name] + filename = self.get_filename(file_name) + jobs.append((file_name, source_path, filename)) + + for idx, result in enumerate( + run_file_jobs(jobs, _parse_spc_job, workers=self.args.workers, logger=self.args.log) + ): + if result.get("error"): + self.args.log.write(f"\nx {result['error']}") + raise SystemExit + + if idx == 0: + metadata = result["metadata"] + try: + self.args.log.write(f" Functional used: {metadata['functional']}") + self.args.log.write(f" Basis set used: {metadata['basis_set']}") + except: + pass + self.args.log.write_only(f"o Parsing SPC Energy Data from {os.path.basename(result['file_name'])}") + filename = result["matched_name"] + self.data_dict[filename]['mol']['scfenergy'] = result["scfenergy"] + + self.module_cpu_seconds += cpu_times_seconds(result["cpu_times"]) + record_cpu_time(self.data_dict, filename, result["source_path"], result["cpu_times"]) + return self.data_dict def parse_cc_data(self, file_name, file): @@ -81,23 +116,6 @@ def parse_cc_data(self, file_name, file): cc_data = None return cc_data - def get_filename(self, fullname): - flist = list(self.data_dict.keys()) - tempname = fullname - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except ValueError: - pass - for i in range(fullname.count("_")): - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except: - tempname = tempname.rsplit("_", 1)[0] - - self.args.log.write(f"Error processing file {fullname}. Ensure consistent naming as described in the docs.") - raise SystemExit + def get_filename(self, fullname): + return resolve_data_key(fullname, self.data_dict, module_name="SPC", logger=self.args.log) diff --git a/moldscript/sterics.py b/moldscript/sterics.py index d5cb234..496c4f8 100644 --- a/moldscript/sterics.py +++ b/moldscript/sterics.py @@ -13,19 +13,20 @@ from moldscript.argument_parser import load_variables class sterics: - def __init__(self, opt_data, data_dict, volume, vall, radii=3): + def __init__(self, opt_data, data_dict, volume, vall, radii=3, output=""): t1 = time.time() - # create a module logger so messages go to MOLDSCRIPT_STERICS.dat - self.args = load_variables({}, "STERICS", create_dat=True) + self.args = load_variables({"output": output}, "STERICS", create_dat=True) self.data = opt_data self.dd = data_dict self.rad = radii + self.args.log.write("-- Steric Parameter Collection starting") if vall != False: self.get_params(vall=vall) else: self.get_params(volume=volume) elapsed_time = round(time.time() - t1, 2) - self.args.log.write_only(f"-- Steric Parameter Collection complete in {elapsed_time} seconds\n") + self.args.log.write(f"-- Steric Parameter Collection complete in {elapsed_time} seconds\n") + self.args.log.finalize() def get_params(self, vall=False, volume=False): try: self.rad = [float(self.rad)] @@ -105,4 +106,3 @@ def get_filename(self, fullname): ) - diff --git a/moldscript/utils.py b/moldscript/utils.py index 17b1b5f..6bcd171 100644 --- a/moldscript/utils.py +++ b/moldscript/utils.py @@ -3,48 +3,314 @@ # in multiple modules # ######################################################. -import os -import ast -from pathlib import Path -import glob -import datetime -import numpy as np -import cclib as cc -import moldscript.xyz2mol as xyz2mol -from rdkit import Chem - -k_B_hartree = 3.1668114e-6 # hartree/K +import os +import ast +import re +from pathlib import Path +import glob +import datetime +import numpy as np +import cclib as cc +import moldscript.xyz2mol as xyz2mol +from rdkit import Chem +from concurrent.futures import ProcessPoolExecutor, as_completed + +try: + from rich.console import Console + from rich.panel import Panel + from rich.progress import ( + BarColumn, + MofNCompleteColumn, + Progress, + TextColumn, + TimeElapsedColumn, + TimeRemainingColumn, + ) +except ImportError: # pragma: no cover - fallback for editable checkouts before deps install + Console = None + Panel = None + Progress = None + +try: + from tqdm.auto import tqdm +except ImportError: # pragma: no cover - final fallback for minimal environments + tqdm = None + +k_B_hartree = 3.1668114e-6 # hartree/K J_TO_AU = 4.184 * 627.509541 * 1000.0 # UNIT CONVERSION -eV_to_hartree = 0.0367493 - -# class for logging -class Logger: - """Simple file logger used to emit MOLDSCRIPT_*.dat audit files.""" - - def __init__(self, file_path=None, verbose=True): - self.verbose = verbose - self.path = Path(file_path) if file_path else None - self._handle = None - if self.verbose and self.path: - self.path.parent.mkdir(parents=True, exist_ok=True) - self._handle = self.path.open("w", encoding="utf-8") - - @classmethod - def silent(cls): - """Return a logger that swallows all output.""" - return cls(file_path=None, verbose=False) - - def write(self, message): - """Write a message to the log file (if enabled) and echo to stdout.""" - if self._handle: - self._handle.write(f"{message}\n") - self._handle.flush() - print(message) - - def write_only(self, message): - """Write a message only to the log file (if enabled).""" - if self._handle: - self._handle.write(f"{message}\n") +eV_to_hartree = 0.0367493 + +_LOG_PATHS_INITIALIZED = set() +_RUN_LOG_PATH = None +_PROGRESS_RE = re.compile(r"Progress:\s*\d+%\s*\((\d+)\s*/\s*(\d+)\)") + + +class Terminal: + """Terminal output backed by Rich, then tqdm, then plain text.""" + + def __init__(self): + self.console = Console(highlight=False) if Console else None + self.progress = None + self.progress_backend = None + self.task_id = None + self.task_description = "Processing files" + self.pending_description = "Processing files" + + def print(self, message="", style=None): + if self.console: + self.console.print(message, style=style) + elif tqdm and self.progress_backend == "tqdm" and self.progress is not None: + tqdm.write(str(message)) + else: + print(message) + + def panel(self, message, title=None, border_style="cyan"): + if self.console and Panel: + self.console.print( + Panel.fit(message, title=title, border_style=border_style) + ) + else: + if title: + self.print(title) + self.print(message) + + def set_pending_progress(self, description): + if description: + self.pending_description = description + + def update_progress(self, current, total): + if total <= 0: + return + + description = self.pending_description or "Processing files" + if Progress: + if self.progress is None or description != self.task_description: + self.finish_progress() + self.task_description = description + self.progress_backend = "rich" + self.progress = Progress( + TextColumn("[bold cyan]{task.description}"), + BarColumn(), + MofNCompleteColumn(), + TextColumn("{task.percentage:>3.0f}%"), + TimeElapsedColumn(), + TimeRemainingColumn(), + console=self.console, + transient=False, + ) + self.progress.start() + self.task_id = self.progress.add_task(description, total=total) + + self.progress.update(self.task_id, total=total, completed=current) + elif tqdm: + if self.progress is None or description != self.task_description: + self.finish_progress() + self.task_description = description + self.progress_backend = "tqdm" + self.progress = tqdm(total=total, desc=description, unit="file") + + if self.progress.total != total: + self.progress.total = total + delta = current - self.progress.n + if delta > 0: + self.progress.update(delta) + elif delta < 0: + self.progress.n = current + self.progress.refresh() + else: + return + + if current >= total: + self.finish_progress() + + def finish_progress(self): + if self.progress is not None: + if self.progress_backend == "rich": + self.progress.stop() + elif self.progress_backend == "tqdm": + self.progress.close() + self.progress = None + self.progress_backend = None + self.task_id = None + + +terminal = Terminal() + + +def _log_key(path): + try: + return str(Path(path).resolve()) + except OSError: + return str(Path(path).absolute()) + + +def append_run_log(message): + """Append a line to the active run log, if one has been configured.""" + if _RUN_LOG_PATH is None: + return + path = Path(_RUN_LOG_PATH) + path.parent.mkdir(parents=True, exist_ok=True) + with path.open("a", encoding="utf-8") as handle: + handle.write(f"{message}\n") + + +def terminal_print(message="", style=None): + terminal.print(message, style=style) + + +def terminal_info(message): + terminal.print(message, style="cyan") + + +def terminal_success(message): + terminal.finish_progress() + terminal.print(message, style="bold green") + + +def terminal_warning(message): + terminal.print(message, style="yellow") + + +def terminal_error(message): + terminal.finish_progress() + terminal.print(message, style="bold red") + + +def emit(message, style=None, log=True): + """Write a concise status line to the terminal and the active run log.""" + if log: + append_run_log(message) + terminal.print(message, style=style) + + +def print_run_header(version, timestamp, reference, argv=None): + args = " ".join(argv or []) + body = f"{timestamp}\n{reference}" + if args: + body += f"\n\nArguments: {args}" + terminal.panel(body, title=f"molDscript v {version}", border_style="cyan") + + +def _display_log_message(message): + text = str(message).strip() + if not text: + return + + progress_match = _PROGRESS_RE.search(text) + if progress_match: + current, total = [int(value) for value in progress_match.groups()] + terminal.update_progress(current, total) + return + + lowered = text.lower() + if lowered.startswith("command line used"): + return + if lowered.startswith(("functional used", "basis set used", "package used")): + return + if " version used" in lowered or lowered.startswith("charges used"): + return + if lowered.startswith("initializing data parsing"): + description = "Building baseline structures and geometry descriptors" + terminal.set_pending_progress(description) + return + + if "starting" in lowered: + description = _clean_task_description(text) + terminal.set_pending_progress(description) + return + + if "complete" in lowered or "finished" in lowered: + terminal_success(_clean_completion_message(text)) + return + + if text.startswith("x") or "error" in lowered: + terminal_error(text) + elif text.startswith("!") or "warning" in lowered or "skipping" in lowered: + terminal_warning(text) + else: + terminal_print(text) + + +def _clean_task_description(message): + text = message.strip().lstrip("-").strip() + lowered = text.lower() + stage_descriptions = { + "optimization parameter collection starting": "Reading optimization files and CPU times", + "charges collection starting": "Extracting atomic charges and spin densities", + "fmo collection starting": "Extracting frontier orbitals and molecular moments", + "nbo parameter collection starting": "Extracting NBO charges and bond orders", + "nmr parameter collection starting": "Extracting NMR shielding tensors", + "fukui parameter collection starting": "Calculating Fukui descriptors from charge-state files", + "mlip parameter collection starting": "Parsing MLIP extxyz descriptor files", + "steric parameter collection starting": "Calculating steric buried volumes", + } + for marker, description in stage_descriptions.items(): + if marker in lowered: + return description + if "single point energy collection starting" in lowered: + return "Updating molecule energies from single-point files" + + replacements = [ + "Parameter Collection starting", + "Energy Collection starting", + "Collection starting", + ] + for value in replacements: + text = text.replace(value, "").strip(" -") + return text or "Processing files" + + +def _clean_completion_message(message): + return message.strip().lstrip("-").strip() + + +def initialize_run_log(output_prefix, version, timestamp, reference, argv=None): + """Create the single run-level .dat file and write run provenance.""" + logger = Logger(build_log_path(output_prefix), verbose=False) + logger.write_only( + f" MOLDSCRIPT v {version} {timestamp} \n Citation: {reference}\n" + ) + command_line = " ".join(["python", "-m", "moldscript", *(argv or [])]) + logger.write_only(f"Command line used in MOLDSCRIPT: {command_line}") + logger.finalize() + + +# class for logging +class Logger: + """Simple file logger used to emit the run-level MOLDSCRIPT.dat audit file.""" + + def __init__(self, file_path=None, verbose=True): + global _RUN_LOG_PATH + self.verbose = verbose + self.path = Path(file_path) if file_path else None + self._handle = None + self.started_new_file = False + if self.path: + self.path.parent.mkdir(parents=True, exist_ok=True) + key = _log_key(self.path) + self.started_new_file = key not in _LOG_PATHS_INITIALIZED + mode = "w" if self.started_new_file else "a" + self._handle = self.path.open(mode, encoding="utf-8") + _LOG_PATHS_INITIALIZED.add(key) + _RUN_LOG_PATH = self.path + + @classmethod + def silent(cls): + """Return a logger that swallows all output.""" + return cls(file_path=None, verbose=False) + + def write(self, message): + """Write a message to the log file and route concise output to the terminal.""" + if self._handle: + self._handle.write(f"{message}\n") + self._handle.flush() + if self.verbose: + _display_log_message(message) + + def write_only(self, message): + """Write a message only to the log file (if enabled).""" + if self._handle: + self._handle.write(f"{message}\n") self._handle.flush() def finalize(self): @@ -54,14 +320,14 @@ def finalize(self): self._handle = None -def build_log_path(output_prefix: str, module_code: str, suffix: str = "dat") -> Path: - """Return the filesystem path for a module audit log.""" - prefix = output_prefix or "" - filename = f"{prefix}MOLDSCRIPT_{module_code}.{suffix}" - path = Path(filename) - if not path.is_absolute(): - path = Path.cwd() / path - return path +def build_log_path(output_prefix: str, module_code: str = None, suffix: str = "dat") -> Path: + """Return the filesystem path for the single run audit log.""" + prefix = output_prefix or "" + filename = f"{prefix}MOLDSCRIPT.{suffix}" + path = Path(filename) + if not path.is_absolute(): + path = Path.cwd() / path + return path def _normalise_cpu_spans(cpu_times): @@ -85,11 +351,11 @@ def _normalise_cpu_spans(cpu_times): return spans -def record_cpu_time(data_dict, file_key, source_path, cpu_times): - """Accumulate CPU times for a parsed file and avoid double counting.""" - spans = _normalise_cpu_spans(cpu_times) - if not spans: - return 0.0 +def record_cpu_time(data_dict, file_key, source_path, cpu_times): + """Accumulate CPU times for a parsed file and avoid double counting.""" + spans = _normalise_cpu_spans(cpu_times) + if not spans: + return 0.0 bucket = None if source_path is not None: @@ -107,90 +373,250 @@ def record_cpu_time(data_dict, file_key, source_path, cpu_times): if source_path is not None and bucket is not None: bucket.append(source_path) - - return added.total_seconds() - - -def format_timedelta(value: datetime.timedelta) -> str: + + return added.total_seconds() + + +def cpu_times_seconds(cpu_times): + return sum(span.total_seconds() for span in _normalise_cpu_spans(cpu_times)) + + +def format_timedelta(value: datetime.timedelta) -> str: total_seconds = value.total_seconds() total_hours = total_seconds / 3600.0 return f"{total_hours:.2f} hours" -def add_cpu_times(file_data): - ''' add cpu times for all files''' - total_cpu = datetime.timedelta(0) - for entry in file_data.values(): - if not isinstance(entry, dict): +def add_cpu_times(file_data): + ''' add cpu times for all files''' + total_cpu = datetime.timedelta(0) + for entry in file_data.values(): + if not isinstance(entry, dict): continue cpu_value = entry.get("CPU_time") or entry.get("cpu_time") - if cpu_value: - total_cpu += cpu_value - return total_cpu -def initiate_data_dict(data, logger=None): - """ - Initiates a data dictionary to store all the data from the files. - Progress and informational messages are emitted to `logger` when provided, - otherwise they fall back to printing to stdout. - """ - if logger: - logger.write(f"Initializing data parsing with SMILES and geometry data") - else: - print(f"Initializing data parsing with SMILES and geometry data") + if cpu_value: + total_cpu += cpu_value + return total_cpu + + +def normalize_workers(workers): + """Return a conservative worker count from CLI/varfile input.""" + try: + workers = int(workers) + except (TypeError, ValueError): + return 1 + return max(1, workers) + + +def report_job_progress(logger, current, total, last_step=0): + """Emit the same 5% progress markers used by the terminal progress parser.""" + if total <= 0: + return last_step + percent = int((current / total) * 100) + step = percent // 5 + if step <= last_step: + return last_step + message = f"Progress: {step * 5}% ({current}/{total})" + if logger: + logger.write(message) + else: + terminal.update_progress(current, total) + return step + + +def run_file_jobs(jobs, worker, workers=1, logger=None): + """ + Run independent file jobs sequentially or in a process pool. + + Results are returned in input order so downstream descriptor tables remain + deterministic even when jobs complete out of order. + """ + jobs = list(jobs) + total = len(jobs) + if total == 0: + return [] + + worker_count = min(normalize_workers(workers), total) + results = [None] * total + last_step = 0 + + if worker_count == 1: + for index, job in enumerate(jobs): + results[index] = worker(job) + last_step = report_job_progress(logger, index + 1, total, last_step) + return results + + with ProcessPoolExecutor(max_workers=worker_count) as executor: + future_to_index = { + executor.submit(worker, job): index for index, job in enumerate(jobs) + } + completed = 0 + for future in as_completed(future_to_index): + index = future_to_index[future] + results[index] = future.result() + completed += 1 + last_step = report_job_progress(logger, completed, total, last_step) + return results + + +def molecule_keys(data_dict): + """Return only initialized molecule entries, excluding bookkeeping keys.""" + return [ + key + for key, value in data_dict.items() + if isinstance(value, dict) + and {"mol", "atom", "bond"}.issubset(value.keys()) + ] + + +def filename_match_candidates(fullname): + stem = Path(str(fullname).replace("\\", "/")).name + if "." in stem: + stem = stem.rsplit(".", 1)[0] + + candidates = [stem] + tempname = stem + while "_" in tempname: + tempname = tempname.rsplit("_", 1)[0] + candidates.append(tempname) + return candidates + + +def _preview_values(values, max_items=8): + values = list(values) + preview = ", ".join(str(value) for value in values[:max_items]) + if len(values) > max_items: + preview += f", ... ({len(values)} total)" + return preview or "none" + + +def filename_match_error(fullname, data_dict, module_name=None): + module_label = module_name or "module" + module_code = module_label.lower() + if module_code == "fukui": + suffix_flag = "--suffix_fukui_neutral / --suffix_fukui_reduced / --suffix_fukui_oxidized" + suffix_var = "suffix_fukui_neutral / suffix_fukui_reduced / suffix_fukui_oxidized" + example_option = suffix_flag + else: + suffix_flag = f"--suffix_{module_code}" + suffix_var = f"suffix_{module_code}" + example_option = f"{suffix_flag} {module_code}" + available = molecule_keys(data_dict) + candidates = filename_match_candidates(fullname) + + return ( + f"x Could not match {module_label} file key '{fullname}' to an existing molecule.\n" + f" Tried keys: {_preview_values(candidates)}\n" + f" Existing molecule keys: {_preview_values(available)}\n" + f" This usually means {suffix_flag} is missing or incorrect, or the baseline " + f"optimization keys were created without --suffix_opt.\n" + f" Example: if a {module_label} file is named arbr31_wb97xd_{module_code}.log " + f"and the matching molecule key should be arbr31_wb97xd, pass the matching " + f"suffix option (for example {example_option}) or set {suffix_var} in a varfile." + ) + + +def resolve_data_key(fullname, data_dict, module_name=None, logger=None): + """Resolve a module filename/key to an initialized molecule key.""" + available = set(molecule_keys(data_dict)) + for candidate in filename_match_candidates(fullname): + if candidate in available: + return candidate + + message = filename_match_error(fullname, data_dict, module_name=module_name) + if logger: + logger.write(message) + else: + emit(message, style="bold red") + raise SystemExit + + +def _parse_structure_job(job): + file_name, source_path = job + try: + parsed_data = parse_cc_data(file_name, source_path) + try: + mol = xyz2mol.xyz2mol( + parsed_data.atomnos.tolist(), + parsed_data.atomcoords[-1].tolist(), + charge=parsed_data.charge, + )[0] + smiles = Chem.MolToSmiles(mol) + warning = None + except Exception: + smiles = "" + warning = "Encountered an issue with the mol embedding. Skipping smiles string." + + cpu_times = parsed_data.metadata.get("cpu_time") if hasattr(parsed_data, "metadata") else None + return { + "file_name": file_name, + "source_path": source_path, + "smiles": smiles, + "atomnos": parsed_data.atomnos, + "bond_length": parsed_data.bond_data_matrix, + "scfenergy": parsed_data.scfenergies[-1] * eV_to_hartree, + "cpu_times": cpu_times, + "warning": warning, + "error": None, + } + except BaseException as exc: + return { + "file_name": file_name, + "source_path": source_path, + "error": f"Error parsing {file_name}: {exc}", + } + + +def initiate_data_dict(data, logger=None, workers=1): + """ + Initiates a data dictionary to store all the data from the files. + Progress and informational messages are emitted to `logger` when provided, + otherwise they fall back to printing to stdout. + """ + if logger: + logger.write(f"Initializing data parsing with SMILES and geometry data") + else: + emit(f"Initializing data parsing with SMILES and geometry data") total = len(data) data_dict = {} data_dict["CPU_time"] = [] if total == 0: - if logger: - logger.write("No files to process.") - else: - print("No files to process.") + if logger: + logger.write("No files to process.") + else: + emit("No files to process.", style="yellow") return data_dict - last_step = 0 # tracks 5% steps printed (0..20) - for i, file_name in enumerate(data.keys(), start=1): - # Progress reporting every 5% - percent = int((i / total) * 100) - step = percent // 5 - if step > last_step: - # emit any missed intermediate 5% markers if step jumped - for s in range(last_step + 1, step + 1): - if logger: - logger.write(f"Progress: {s * 5}% ({i}/{total})") - else: - print(f"Progress: {s * 5}% ({i}/{total})") - last_step = step - - data_dict[file_name] = dict() - data_dict[file_name]["mol"] = dict() - data_dict[file_name]["atom"] = dict() - data_dict[file_name]["bond"] = dict() - parsed_data = parse_cc_data(file_name, data[file_name]) - try: - mol = xyz2mol.xyz2mol(parsed_data.atomnos.tolist(), parsed_data.atomcoords[-1].tolist(), charge=parsed_data.charge)[0] - smi = Chem.MolToSmiles(mol) - except: - if logger: - logger.write("Encountered an issue with the mol embedding. Skipping smiles string.") - else: - print("Encountered an issue with the mol embedding. Skipping smiles string.") - smi = '' - data_dict[file_name]["mol"]["smiles"] = smi - data_dict[file_name]["atom"]["atomnos"] = parsed_data.atomnos - data_dict[file_name]["bond"]["bond_length"] = parsed_data.bond_data_matrix - data_dict[file_name]["mol"]["scfenergy"] = (parsed_data.scfenergies[-1] * eV_to_hartree) - - # Ensure 100% is emitted - if last_step < 20: - for s in range(last_step + 1, 21): - if logger: - logger.write(f"Progress: {s * 5}% ({total}/{total})") - else: - print(f"Progress: {s * 5}% ({total}/{total})") - - return data_dict + jobs = [(file_name, data[file_name]) for file_name in data.keys()] + for result in run_file_jobs(jobs, _parse_structure_job, workers=workers, logger=logger): + file_name = result["file_name"] + if result.get("error"): + if logger: + logger.write(f"x {result['error']}") + else: + emit(f"x {result['error']}", style="bold red") + raise SystemExit + + data_dict[file_name] = dict() + data_dict[file_name]["mol"] = dict() + data_dict[file_name]["atom"] = dict() + data_dict[file_name]["bond"] = dict() + if logger: + logger.write_only(f"o Initializing structure data from {os.path.basename(file_name)}") + if result["warning"]: + if logger: + logger.write(result["warning"]) + else: + emit(result["warning"], style="yellow") + data_dict[file_name]["mol"]["smiles"] = result["smiles"] + data_dict[file_name]["atom"]["atomnos"] = result["atomnos"] + data_dict[file_name]["bond"]["bond_length"] = result["bond_length"] + data_dict[file_name]["mol"]["scfenergy"] = result["scfenergy"] + record_cpu_time(data_dict, file_name, result["source_path"], result["cpu_times"]) + + return data_dict def format_lists(value): ''' @@ -206,22 +632,13 @@ def format_lists(value): while('' in value): value.remove('') return value -def bond_data_matrix(data): - try: - coords = data.atomcoords[-1] - except: - coords = data - bond_data_matrix_list = [] - for atom1 in range(len(coords)): - row = [] - for atom2 in range(len(coords)): - p1 = np.array(coords[atom1]) - p2 = np.array(coords[atom2]) - squared_dist = np.sum((p1 - p2) ** 2, axis=0) - dist = np.sqrt(squared_dist) - row.append(dist) - bond_data_matrix_list.append(row) - return bond_data_matrix_list +def bond_data_matrix(data): + try: + coords = np.asarray(data.atomcoords[-1], dtype=float) + except: + coords = np.asarray(data, dtype=float) + diff = coords[:, None, :] - coords[None, :, :] + return np.linalg.norm(diff, axis=-1) def parse_cc_data(file_name, file): try: parser = cc.io.ccopen(file) @@ -256,27 +673,7 @@ def find_nth(haystack: str, needle: str, n: int) -> int: start = haystack.find(needle, start+len(needle)) n -= 1 return start -def get_filename(fullname, dd): - flist = list(dd.keys()) - tempname = fullname - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except ValueError: - pass - for i in range(fullname.count("_")+1): - try: - findex = flist.index(tempname) - keyname = flist[findex] - return keyname - except: - tempname = tempname.rsplit("_", 1)[0] - # suppress printing here; callers handle logging - pass - print( - f"Error processing file {fullname}. Ensure consistent naming as described in the docs." - ) - raise SystemExit +def get_filename(fullname, dd): + return resolve_data_key(fullname, dd) diff --git a/requirements.txt b/requirements.txt index abb6da1..0633c46 100644 --- a/requirements.txt +++ b/requirements.txt @@ -3,3 +3,6 @@ cclib @ git+https://github.com/cclib/cclib.git dbstep rdkit networkx +periodictable +rich +tqdm diff --git a/setup.py b/setup.py index a9b7874..a535261 100644 --- a/setup.py +++ b/setup.py @@ -34,10 +34,13 @@ install_requires=[ "pandas>=2.0.2", "cclib @ git+https://github.com/cclib/cclib.git", - "dbstep", - 'rdkit', - 'networkx', - ], + "dbstep", + 'rdkit', + 'networkx', + 'periodictable', + 'rich', + 'tqdm', + ], python_requires=">=3.0", include_package_data=True, ) diff --git a/tests/test_moldscript.py b/tests/test_moldscript.py index db8fb84..3cb8913 100644 --- a/tests/test_moldscript.py +++ b/tests/test_moldscript.py @@ -1,9 +1,14 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +from pathlib import Path + +import pandas as pd import pytest from conftest import datapath from moldscript.files import files +from moldscript.MLIP import mlip +from moldscript.get_df import get_df from moldscript.opt import opt from moldscript.nmr import nmr from moldscript.nbo import nbo @@ -126,6 +131,25 @@ def test_charges(opt_path, species, apt_charges, charges_suffix): assert round(data_dicts[species]['atom']['apt_charge'][i], precision) == round(charge, precision) +def test_charges_parses_mulliken_spins(): + path = datapath('spin_examples') + data_dicts = {} + chg_read = files("charges", path, data_dicts, 'cat_rad_opt') + chg_data = charges(chg_read.file_data, data_dicts, create_dat=False) + data_dicts = chg_data.file_data + + expected_spins = { + 'A1a': (19, [-0.329314, 0.570480, 0.135578, -0.022025, -0.008199]), + 'A1b': (22, [0.025109, -0.341530, 0.550147, 0.140844, -0.022784]), + 'A1c': (23, [0.000836, -0.001380, -0.312818, 0.639121, 0.116898]), + } + for species, (expected_len, expected_first_spins) in expected_spins.items(): + spins = data_dicts[species]['atom']['mulliken_spin'] + assert len(spins) == expected_len + assert sum(spins) == pytest.approx(1.0, abs=1e-5) + assert list(spins[:5]) == pytest.approx(expected_first_spins, abs=1e-6) + + @pytest.mark.parametrize("opt_path, fukui_neutral_path, fukui_oxidized_path, fukui_reduced_path, fukui_neutral_suffix, fukui_oxidized_suffix, fukui_reduced_suffix, species, oxidized_charges, reduced_charges", [ ('arbr/opt', 'arbr/popn', 'arbr/fukui_ox', 'arbr/fukui_red', 'popn', 'ox', 'red', 'arbr31_wb97xd', [-0.07481, 0.55092, -0.42669, -0.43292, 0.09900, -0.24454, -0.00150, 0.17203, -0.22431, -0.11532, -0.16606, 0.28381, 0.28382, 0.26198, 0.26197, 0.25935, 0.26189, 0.25138], [-0.67645, 0.44630,-0.48153, -0.41843, 0.03051, -0.31967, -0.17854, -0.05180, -0.23203, -0.26912, -0.22398, 0.19031, 0.19031, 0.19610, 0.19610, 0.19775, 0.19804, 0.20612]), @@ -154,4 +178,65 @@ def test_fukui(opt_path, fukui_neutral_path, fukui_oxidized_path, fukui_reduced_ assert round(sum(data_dicts[species]['atom']['reduced_natural_charges']), precision) == round(-1, precision) assert round(sum(data_dicts[species]['atom']['fminus']), precision) == round(1, precision) assert round(sum(data_dicts[species]['atom']['fplus']), precision) == round(1, precision) - assert round(sum(data_dicts[species]['atom']['frad']), precision) == round(1, precision) \ No newline at end of file + assert round(sum(data_dicts[species]['atom']['frad']), precision) == round(1, precision) + + +def build_arbr141_parser(): + return mlip( + neutral=datapath("arbr/mlip/neutral"), + reduced=datapath("arbr/mlip/reduced"), + oxidized=datapath("arbr/mlip/oxidized"), + ) + + +def test_mlip_parses_arbr141_dictionary_shape(): + parser = build_arbr141_parser() + + assert "CPU_time" in parser.file_data + assert "arbr141_wb97xd" in parser.file_data + + entry = parser.file_data["arbr141_wb97xd"] + assert set(entry.keys()) == {"mol", "atom", "bond", "CPU_time"} + assert entry["bond"]["bond_length"].shape == (15, 15) + assert len(entry["atom"]["atomnos"]) == 15 + + +def test_mlip_arbr141_numeric_values(): + parser = build_arbr141_parser() + entry = parser.file_data["arbr141_wb97xd"] + + assert entry["mol"]["scfenergy"] == pytest.approx(-3176.0668656171874, rel=0, abs=1e-9) + assert entry["mol"]["vertical_ie"] == pytest.approx(0.33734708984375, rel=0, abs=1e-12) + assert entry["mol"]["vertical_ea"] == pytest.approx(0.04105585859375, rel=0, abs=1e-12) + assert entry["mol"]["dipole_x"] == pytest.approx(-1.1098721027374268, rel=0, abs=1e-12) + assert entry["mol"]["dipole_y"] == pytest.approx(-0.11217078566551208, rel=0, abs=1e-12) + assert entry["mol"]["dipole_z"] == pytest.approx(-0.17991302907466888, rel=0, abs=1e-12) + assert entry["mol"]["dipole"] == pytest.approx(1.1299411788329683, rel=0, abs=1e-12) + + assert entry["atom"]["charges_neutral"].sum() == pytest.approx(0.0, abs=1e-6) + assert entry["atom"]["fplus"].sum() == pytest.approx(1.0, abs=1e-6) + assert entry["atom"]["fminus"].sum() == pytest.approx(1.0, abs=1e-6) + assert entry["atom"]["frad"].sum() == pytest.approx(1.0, abs=1e-6) + + +def test_mlip_get_df_writes_csvs(tmp_path): + parser = build_arbr141_parser() + + prefix = str(tmp_path / "mlip_") + get_df(parser.file_data, prefix=prefix) + + mol_csv = Path(f"{prefix}molecule_level.csv") + atom_csv = Path(f"{prefix}atom_level.csv") + bond_csv = Path(f"{prefix}bond_level.csv") + + assert mol_csv.exists() + assert atom_csv.exists() + assert bond_csv.exists() + + mol_df = pd.read_csv(mol_csv) + atom_df = pd.read_csv(atom_csv) + bond_df = pd.read_csv(bond_csv) + + assert list(mol_df["filename"]) == ["arbr141_wb97xd"] + assert {"filename", "atom_index", "atom_type", "fplus", "fminus", "frad"}.issubset(atom_df.columns) + assert {"filename", "atom1_idx", "atom2_idx", "bond_length"}.issubset(bond_df.columns)