From 94a3caf40d306ab81f21ea90bfc6335b23dd81be Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 19:41:24 +0100 Subject: [PATCH 01/25] Started working on reading ORCA calculations. Currently supports reading input and version of the calculation --- TCutility/results/orca.py | 187 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 187 insertions(+) create mode 100644 TCutility/results/orca.py diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py new file mode 100644 index 00000000..7e26331a --- /dev/null +++ b/TCutility/results/orca.py @@ -0,0 +1,187 @@ +from TCutility.results import cache, Result +from TCutility import constants, ensure_list +from typing import List +import os +from scm import plams + +j = os.path.join + + +def get_calc_files(calc_dir: str) -> Result: + '''Function that returns files relevant to AMS calculations stored in ``calc_dir``. + + Args: + calc_dir: path pointing to the desired calculation + + Returns: + Dictionary containing filenames and paths + ''' + # collect all files in the current directory and subdirectories + files = [] + for root, _, files_ in os.walk(calc_dir): + files.extend([j(root, file) for file in files_]) + + # parse the filenames + ret = Result() + ret.root = os.path.abspath(calc_dir) + for file in files: + with open(file) as f: + lines = f.readlines() + + if any(['* O R C A *' in line for line in lines]): + ret.out = os.path.abspath(file) + + return ret + + +def get_version(info: Result) -> Result: + ret = Result() + with open(info.files.out) as out: + for line in out.readlines(): + line = line.strip() + if 'Program Version' not in line: + continue + version = line.split()[2] + ret.full = version + ret.major = version.split('.')[0] + ret.minor = version.split('.')[1] + ret.micro = version.split('.')[2] + return ret + + +def get_input(info: Result) -> Result: + ret = Result() + with open(info.files.out) as out: + start_reading = False + lines = [] + for line in out.readlines(): + line = line.strip() + if start_reading: + lines.append(line) + + if 'INPUT FILE' in line: + start_reading = True + continue + + if '****END OF INPUT****' in line: + break + + lines = [line.split('>')[1] for line in lines[2:-1] if line.split('>')[1].strip()] + + ret.main = [] + curr_section = None + read_system = False + system_lines = [] + for line in lines: + line = line.strip() + + if line.startswith('!'): + ret.main.extend(line.removeprefix('!').split()) + + if curr_section: + if line.lower() == 'end': + curr_section = None + continue + + var, val = line.split() + ret.sections[curr_section][var] = val + + if line.startswith('%'): + curr_section = line.split()[0][1:] + if len(line.split()) == 2: + ret.sections[curr_section] = line.split()[1] + curr_section = None + + if read_system: + if line == '*': + read_system = False + continue + + system_lines.append(line) + + if line.startswith('*'): + read_system = True + _, coordinates, charge, multiplicity = line.split() + if coordinates == 'xyz': + ret.system.coordinate_system = 'cartesian' + elif coordinates == 'int': + ret.system.coordinate_system = 'internal' + ret.system.charge = charge + ret.system.multiplicity = multiplicity + continue + + ret.system.molecule = plams.Molecule() + for line in system_lines: + ret.system.molecule.add_atom(plams.Atom(symbol=line.split()[0], coords=[float(x) for x in line.split()[1:4]])) + return ret + + +# def get_calculation_status(info: Result) -> Result: +# if slurm_dirs is None or slurm_status is None: +# slurm_dirs, slurm_status = squeue() + +# if path in slurm_dirs: +# return slurm_status[slurm_dirs.index(path)].capitalize() + +# if not os.path.exists(f'{path}/run.out'): +# return 'NotFound' + +# with open(f'{path}/run.out') as out: +# lines = out.readlines() +# if any(['ORCA TERMINATED NORMALLY' in line for line in lines]): +# return 'Success' + +# return 'Failed' + + +def get_info(calc_dir: str) -> Result: + '''Function to read useful info about the calculation in ``calc_dir``. Returned information will depend on the type of file that is provided. + + Args: + calc_dir: path pointing to the desired calculation. + + Returns: + :Dictionary containing results about the calculation and AMS: + + - **version (Result)** – information about the AMS version used, see :func:`get_version`. + - **engine (str)** – the engine that was used to perform the calculation, for example 'adf', 'dftb', ... + - **status (Result)** – information about calculation status, see :func:`get_calculation_status`. + - **is_multijob (bool)** – whether the job was a multijob, for example a fragment analysis. + - **molecule (Result)** – information about the input and output molecules and the molecular system in general, see :func:`get_molecules`. + - **history (Result)** – information about history variables, see :func:`get_history`. + ''' + ret = Result() + ret.files = get_calc_files(calc_dir) + + # store the input of the calculation + ret.input = get_input(ret) + + # store the job id, which should be unique for the job + + # store information about the version of AMS + ret.version = get_version(ret) + + # store the computation timings, only available in ams.rkf + # ret.timing = get_timing(ret) + + store the calculation status + # ret.status = get_calculation_status(ret) + + # check if this was a multijob + # ret.is_multijob = False + # if len([file for file in ret.files if file.endswith('.rkf')]) > 2: + # ret.is_multijob = True + + # # read molecules + # ret.molecule = get_molecules(calc_dir) + + # # and history variables + # ret.history = get_history(calc_dir) + + # cache.unload(ret.files['ams.rkf']) + return ret + + +if __name__ == '__main__': + ret = get_info('/Users/yumanhordijk/Library/CloudStorage/OneDrive-VrijeUniversiteitAmsterdam/RadicalAdditionBenchmark/data/abinitio/P_C2H2_NH2/OPT_pVTZ') + print(ret.input) From 8db53074a53a0f96d79506cba290db1ce7a56ecf Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 19:45:40 +0100 Subject: [PATCH 02/25] Added reading of calculation status, should be expanded later --- TCutility/results/orca.py | 40 +++++++++++++++++++++++---------------- 1 file changed, 24 insertions(+), 16 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 7e26331a..6332ef49 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -116,22 +116,30 @@ def get_input(info: Result) -> Result: return ret -# def get_calculation_status(info: Result) -> Result: -# if slurm_dirs is None or slurm_status is None: -# slurm_dirs, slurm_status = squeue() - -# if path in slurm_dirs: -# return slurm_status[slurm_dirs.index(path)].capitalize() +def get_calculation_status(info: Result) -> Result: + ret = Result() + ret.fatal = True + ret.name = None + ret.code = None + ret.reasons = [] -# if not os.path.exists(f'{path}/run.out'): -# return 'NotFound' + if 'out' not in info.files.out: + ret.reasons.append('Calculation status unknown') + ret.name = 'UNKNOWN' + ret.code = 'U' + return ret -# with open(f'{path}/run.out') as out: -# lines = out.readlines() -# if any(['ORCA TERMINATED NORMALLY' in line for line in lines]): -# return 'Success' + with open(info.files.out) as out: + lines = out.readlines() + if any(['ORCA TERMINATED NORMALLY' in line for line in lines]): + ret.fatal = False + ret.name = 'SUCCESS' + ret.code = 'S' + return ret -# return 'Failed' + ret.name = 'FAILED' + ret.code = 'F' + return ret def get_info(calc_dir: str) -> Result: @@ -164,8 +172,8 @@ def get_info(calc_dir: str) -> Result: # store the computation timings, only available in ams.rkf # ret.timing = get_timing(ret) - store the calculation status - # ret.status = get_calculation_status(ret) + # store the calculation status + ret.status = get_calculation_status(ret) # check if this was a multijob # ret.is_multijob = False @@ -184,4 +192,4 @@ def get_info(calc_dir: str) -> Result: if __name__ == '__main__': ret = get_info('/Users/yumanhordijk/Library/CloudStorage/OneDrive-VrijeUniversiteitAmsterdam/RadicalAdditionBenchmark/data/abinitio/P_C2H2_NH2/OPT_pVTZ') - print(ret.input) + print(ret.status) From 75ece3dc07af0f3b3fccc7b8dee66438e34661e3 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 19:52:18 +0100 Subject: [PATCH 03/25] Reading molecules now too, both input and output --- TCutility/results/orca.py | 43 +++++++++++++++++++++++++++++++++++---- 1 file changed, 39 insertions(+), 4 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 6332ef49..67578aee 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -142,6 +142,43 @@ def get_calculation_status(info: Result) -> Result: return ret +def get_molecules(info: Result) -> Result: + ret = Result() + ret.input = info.input.system.molecule + ret.number_of_atoms = len(ret.input.atoms) + + ret.output = None + + with open(info.files.out) as out: + lines = out.readlines() + lines = [line.strip() for line in lines] + + start_reading = False + look_for_coords = False + coords = [] + for line in lines: + if start_reading: + if len(line) == 0: + start_reading = False + break + + coords.append(line) + + if 'THE OPTIMIZATION HAS CONVERGED' in line: + look_for_coords = True + + if look_for_coords and 'CARTESIAN COORDINATES (ANGSTROEM)' in line: + look_for_coords = False + start_reading = True + + ret.output = plams.Molecule() + for coord in coords[1:]: + sym, x, y, z = coord.split() + ret.output.add_atom(plams.Atom(symbol=sym, coords=[float(x), float(y), float(z)])) + + return ret + + def get_info(calc_dir: str) -> Result: '''Function to read useful info about the calculation in ``calc_dir``. Returned information will depend on the type of file that is provided. @@ -154,9 +191,7 @@ def get_info(calc_dir: str) -> Result: - **version (Result)** – information about the AMS version used, see :func:`get_version`. - **engine (str)** – the engine that was used to perform the calculation, for example 'adf', 'dftb', ... - **status (Result)** – information about calculation status, see :func:`get_calculation_status`. - - **is_multijob (bool)** – whether the job was a multijob, for example a fragment analysis. - **molecule (Result)** – information about the input and output molecules and the molecular system in general, see :func:`get_molecules`. - - **history (Result)** – information about history variables, see :func:`get_history`. ''' ret = Result() ret.files = get_calc_files(calc_dir) @@ -181,7 +216,7 @@ def get_info(calc_dir: str) -> Result: # ret.is_multijob = True # # read molecules - # ret.molecule = get_molecules(calc_dir) + ret.molecule = get_molecules(ret) # # and history variables # ret.history = get_history(calc_dir) @@ -192,4 +227,4 @@ def get_info(calc_dir: str) -> Result: if __name__ == '__main__': ret = get_info('/Users/yumanhordijk/Library/CloudStorage/OneDrive-VrijeUniversiteitAmsterdam/RadicalAdditionBenchmark/data/abinitio/P_C2H2_NH2/OPT_pVTZ') - print(ret.status) + print(ret.molecule) From 436855161563594a60165537b19b9913bf3f6c16 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 19:53:59 +0100 Subject: [PATCH 04/25] fixing ruff errors --- TCutility/results/orca.py | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 67578aee..d000d8fa 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -1,6 +1,4 @@ -from TCutility.results import cache, Result -from TCutility import constants, ensure_list -from typing import List +from TCutility.results import Result import os from scm import plams From c5890b9d509e0ccef36948fb2f911585d8f131b1 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 20:11:51 +0100 Subject: [PATCH 05/25] Added reading of ORCA by calling TCutility.result.read --- TCutility/results/__init__.py | 23 +++++++++++++++++++++-- 1 file changed, 21 insertions(+), 2 deletions(-) diff --git a/TCutility/results/__init__.py b/TCutility/results/__init__.py index f813f524..dbc57239 100644 --- a/TCutility/results/__init__.py +++ b/TCutility/results/__init__.py @@ -11,10 +11,22 @@ from . import result Result = result.Result -from . import adf, dftb, ams, cache # noqa: E402 +from . import adf, dftb, ams, orca, cache # noqa: E402 import os # noqa: E402 +def get_info(calc_dir: str): + try: + return ams.get_ams_info(calc_dir) + except: + pass + + try: + return orca.get_info(calc_dir) + except: + pass + + def read(calc_dir: str) -> Result: '''Master function for reading data from calculations. It reads general information as well as engine-specific information. @@ -25,7 +37,7 @@ def read(calc_dir: str) -> Result: dictionary containing information about the calculation ''' ret = Result() - ret.update(ams.get_ams_info(calc_dir)) + ret.update(get_info(calc_dir)) if ret.engine == 'adf': ret.adf = adf.get_calc_settings(ret) ret.properties = adf.get_properties(ret) @@ -33,8 +45,15 @@ def read(calc_dir: str) -> Result: elif ret.engine == 'dftb': ret.dftb = dftb.get_calc_settings(ret) ret.properties = dftb.get_properties(ret) + elif ret.engine == 'orca': + ret.properties = orca.get_properties(ret) # unload cached KFReaders associated with this calc_dir to_delete = [key for key in cache._cache if key.startswith(os.path.abspath(calc_dir))] [cache.unload(key) for key in to_delete] return ret + + +if __name__ == '__main__': + res = read('/Users/yumanhordijk/Library/CloudStorage/OneDrive-VrijeUniversiteitAmsterdam/RadicalAdditionBenchmark/data/abinitio/P_C2H2_NH2/OPT_pVTZ') + print(res.molecule) From 19487a52457c3a77572c8672af2cc3174010ee86 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 20:12:02 +0100 Subject: [PATCH 06/25] Added reading of energies --- TCutility/results/orca.py | 30 ++++++++++++++++-------------- 1 file changed, 16 insertions(+), 14 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index d000d8fa..8bc4cfcc 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -1,4 +1,5 @@ from TCutility.results import Result +from TCutility import constants import os from scm import plams @@ -192,34 +193,35 @@ def get_info(calc_dir: str) -> Result: - **molecule (Result)** – information about the input and output molecules and the molecular system in general, see :func:`get_molecules`. ''' ret = Result() + + ret.engine = 'orca' ret.files = get_calc_files(calc_dir) # store the input of the calculation ret.input = get_input(ret) - # store the job id, which should be unique for the job - # store information about the version of AMS ret.version = get_version(ret) - # store the computation timings, only available in ams.rkf - # ret.timing = get_timing(ret) - # store the calculation status ret.status = get_calculation_status(ret) - # check if this was a multijob - # ret.is_multijob = False - # if len([file for file in ret.files if file.endswith('.rkf')]) > 2: - # ret.is_multijob = True - - # # read molecules + # read molecules ret.molecule = get_molecules(ret) - # # and history variables - # ret.history = get_history(calc_dir) + return ret + + +def get_properties(info: Result) -> Result: + ret = Result() + + with open(info.files.out) as out: + lines = [line.strip() for line in out.readlines()] + + for line in lines: + if 'FINAL SINGLE POINT ENERGY' in line: + ret.energy.bond = float(line.split()[4]) * constants.HA2KCALMOL - # cache.unload(ret.files['ams.rkf']) return ret From c6b8d21b89a9eb528081057a77439da943baf782 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 21:11:18 +0100 Subject: [PATCH 07/25] Fixed an issue with reading calculations using xyzfile --- TCutility/results/orca.py | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 8bc4cfcc..124d3088 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -100,18 +100,23 @@ def get_input(info: Result) -> Result: if line.startswith('*'): read_system = True - _, coordinates, charge, multiplicity = line.split() + _, coordinates, charge, multiplicity = line.split()[:4] if coordinates == 'xyz': ret.system.coordinate_system = 'cartesian' elif coordinates == 'int': ret.system.coordinate_system = 'internal' + elif coordinates == 'xyzfile': + ret.system.coordinate_system = 'cartesian' + # ret.system.coordinate_file = + read_system = False ret.system.charge = charge ret.system.multiplicity = multiplicity continue - ret.system.molecule = plams.Molecule() - for line in system_lines: - ret.system.molecule.add_atom(plams.Atom(symbol=line.split()[0], coords=[float(x) for x in line.split()[1:4]])) + if coordinates in ['xyz', 'int']: + ret.system.molecule = plams.Molecule() + for line in system_lines: + ret.system.molecule.add_atom(plams.Atom(symbol=line.split()[0], coords=[float(x) for x in line.split()[1:4]])) return ret From 9b32077b0c2cd9a040dff2f764cb59ff1e997c26 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 21:11:28 +0100 Subject: [PATCH 08/25] Added reading of vibrational data --- TCutility/results/orca.py | 112 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 112 insertions(+) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 124d3088..9bfcdbbc 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -217,15 +217,127 @@ def get_info(calc_dir: str) -> Result: return ret +def get_vibrations(lines): + ret = Result() + start_reading = False + start_reading_idx = 0 + freq_lines = [] + for i, line in enumerate(lines): + if start_reading: + if len(line) == 0 and (i - start_reading_idx) > 4: + break + if ':' in line: + freq_lines.append(line) + + if 'VIBRATIONAL FREQUENCIES' in line: + start_reading = True + start_reading_idx = i + + nmodes = len(freq_lines) + frequencies = [float(line.split()[1]) for line in freq_lines] + nrotranslational = sum([freq == 0 for freq in frequencies]) + ret.frequencies = frequencies[nrotranslational:] + ret.number_of_imag_modes = len([freq for freq in ret.frequencies if freq < 0]) + ret.character = 'minimum' if ret.number_of_imag_modes == 0 else 'transitionstate' if ret.number_of_imag_modes == 1 else f'saddlepoint({ret.number_of_imag_modes})' + + start_reading = False + mode_lines = [] + for i, line in enumerate(lines): + if 'NORMAL MODES' in line: + start_reading = True + continue + + if 'IR SPECTRUM' in line: + start_reading = False + break + + if start_reading: + mode_lines.append(line) + + mode_lines = mode_lines[6:-3] + mode_lines = [[float(x) for x in line.split()[1:]] for i, line in enumerate(mode_lines) if i % (nmodes + 1) != 0] + + nblocks = len(mode_lines)//nmodes + blocks = [] + for block in range(nblocks): + blocks.append(np.array(mode_lines[block * nmodes: (block + 1) * nmodes])) + ret.modes = np.hstack(blocks).T.tolist()[nrotranslational:] + + start_reading = False + int_lines = [] + for i, line in enumerate(lines): + if 'IR SPECTRUM' in line: + start_reading = True + continue + + if 'The epsilon (eps) is given for a Dirac delta lineshape.' in line: + start_reading = False + break + + if start_reading: + int_lines.append(line) + + ints = [float(line.split()[3]) for line in int_lines[5:-1]] + ret.intensities = [0] * ret.number_of_imag_modes + ints + return ret + + def get_properties(info: Result) -> Result: ret = Result() with open(info.files.out) as out: lines = [line.strip() for line in out.readlines()] + ret.vibrations = get_vibrations(lines) + for line in lines: if 'FINAL SINGLE POINT ENERGY' in line: ret.energy.bond = float(line.split()[4]) * constants.HA2KCALMOL + continue + + if 'E(0)' in line: + ret.energy.HF = float(line.split()[-1]) * constants.HA2KCALMOL + continue + + if 'Final correlation energy' in line: + ret.energy.corr = float(line.split()[-1]) * constants.HA2KCALMOL + continue + + if 'E(MP2)' in line: + ret.energy.MP2 = float(line.split()[-1]) * constants.HA2KCALMOL + ret.energy.HF + continue + + if 'E(CCSD) ' in line: + ret.energy.CCSD = float(line.split()[-1]) * constants.HA2KCALMOL + continue + + if 'E(CCSD(T))' in line: + ret.energy.CCSD_T = float(line.split()[-1]) * constants.HA2KCALMOL + continue + + if 'Final Gibbs free energy' in line: + ret.energy.gibbs = float(line.split()[-2]) * constants.HA2KCALMOL + continue + + if 'Total enthalpy' in line: + ret.energy.enthalpy = float(line.split()[-2]) * constants.HA2KCALMOL + continue + + if 'Final entropy term' in line: + ret.energy.entropy = float(line.split()[-2]) + continue + + if 'T1 diagnostic' in line: + ret.t1 = float(line.split()[3]) + continue + + if 'Expectation value of ' in line: + ret.s2 = float(line.split()[-1]) + continue + + if 'Ideal value' in line: + ret.s2_expected = float(line.split()[-1]) + continue return ret From cb93695c142a98bf0ed19788cab60b972ba50995 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 21:11:49 +0100 Subject: [PATCH 09/25] Formatting changes --- TCutility/results/orca.py | 15 ++++++++++----- 1 file changed, 10 insertions(+), 5 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 9bfcdbbc..e5e92a8d 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -2,6 +2,8 @@ from TCutility import constants import os from scm import plams +import numpy as np + j = os.path.join @@ -24,11 +26,14 @@ def get_calc_files(calc_dir: str) -> Result: ret = Result() ret.root = os.path.abspath(calc_dir) for file in files: - with open(file) as f: - lines = f.readlines() - - if any(['* O R C A *' in line for line in lines]): - ret.out = os.path.abspath(file) + try: + with open(file) as f: + lines = f.readlines() + + if any(['* O R C A *' in line for line in lines]): + ret.out = os.path.abspath(file) + except: + pass return ret From 8e82f08f1c4718fc1704d73a187a28452891a57c Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 21:13:42 +0100 Subject: [PATCH 10/25] Ignoring a ruff error --- TCutility/results/__init__.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/TCutility/results/__init__.py b/TCutility/results/__init__.py index dbc57239..8a8c6144 100644 --- a/TCutility/results/__init__.py +++ b/TCutility/results/__init__.py @@ -18,13 +18,13 @@ def get_info(calc_dir: str): try: return ams.get_ams_info(calc_dir) - except: + except: # noqa pass try: return orca.get_info(calc_dir) - except: - pass + except: # noqa + raise def read(calc_dir: str) -> Result: From 8e38fc1a1616307df95dae4cb1d2db2f5990e8e1 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Sun, 10 Dec 2023 21:15:01 +0100 Subject: [PATCH 11/25] Ignoring a ruff error --- TCutility/results/orca.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index e5e92a8d..8620c431 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -32,7 +32,7 @@ def get_calc_files(calc_dir: str) -> Result: if any(['* O R C A *' in line for line in lines]): ret.out = os.path.abspath(file) - except: + except: # noqa pass return ret From 3b607e8c447a00db86877bfbf9cc9e5181c9c89f Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 10:42:09 +0100 Subject: [PATCH 12/25] Now determining level of theory from an ORCA calculation --- TCutility/results/orca.py | 50 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 50 insertions(+) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 8620c431..ea540f66 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -122,6 +122,54 @@ def get_input(info: Result) -> Result: ret.system.molecule = plams.Molecule() for line in system_lines: ret.system.molecule.add_atom(plams.Atom(symbol=line.split()[0], coords=[float(x) for x in line.split()[1:4]])) + + info.task = 'SinglePoint' + if 'optts' in [x.lower() for x in ret.main]: + info.task = 'TransitionStateSearch' + elif 'opt' in [x.lower() for x in ret.main]: + info.task = 'GeometryOptimization' + + return ret + + + +def get_level_of_theory(info: Result) -> Result: + '''Function to get the level-of-theory from an input-file. + + Args: + inp_path: Path to the input file. Can be a .run or .in file create for AMS + + Returns: + :Dictionary containing information about the level-of-theory: + + - **summary (str)** - a summary string that gives the level-of-theory in a human-readable format. + - **basis.type (str)** - the size/type of the basis-set. + - **UsedQROs (bool)** - whether QROs were used. + ''' + sett = info.input + ret = Result() + main = [x.lower() for x in sett.main] + for method in ['MP2', 'CCSD', 'CCSD(T)', 'CCSDT']: + if method.lower() in main: + ret.method = method + break + + for method in ['MP2', 'CCSD', 'CCSD(T)', 'CCSDT']: + if method.lower() in main: + ret.method = method + break + + for bs in ['cc-pVSZ', 'cc-pVDZ', 'cc-pVTZ', 'cc-pVQZ', 'aug-cc-pVSZ', 'aug-cc-pVDZ', 'aug-cc-pVTZ', 'aug-cc-pVQZ']: + if bs.lower() in main: + ret.basis.type = bs + + if sett.sections.mdci.UseQROs and sett.sections.mdci.UseQROs.lower() == 'true': + ret.UseQROs = True + else: + ret.UseQROs = False + + ret.summary = f'{"QRO-" if ret.UseQROs else ""}{method}/{ret.basis.type}' + return ret @@ -210,6 +258,8 @@ def get_info(calc_dir: str) -> Result: # store the input of the calculation ret.input = get_input(ret) + ret.level = get_level_of_theory(ret) + # store information about the version of AMS ret.version = get_version(ret) From 6c26fbb1ade35c10666501a82ef7f691f221de52 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 11:35:39 +0100 Subject: [PATCH 13/25] Added some calculation settings for orca specifically --- TCutility/results/orca.py | 42 ++++++++++++++++++++++++++++++++++----- 1 file changed, 37 insertions(+), 5 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index ea540f66..e56a7307 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -163,13 +163,45 @@ def get_level_of_theory(info: Result) -> Result: if bs.lower() in main: ret.basis.type = bs - if sett.sections.mdci.UseQROs and sett.sections.mdci.UseQROs.lower() == 'true': - ret.UseQROs = True - else: - ret.UseQROs = False + used_qros = sett.sections.mdci.UseQROs and sett.sections.mdci.UseQROs.lower() == 'true' + ret.summary = f'{"QRO-" if used_qros else ""}{method}/{ret.basis.type}' - ret.summary = f'{"QRO-" if ret.UseQROs else ""}{method}/{ret.basis.type}' + return ret + + +def get_calc_settings(info: Result) -> Result: + '''Function to read calculation settings for an ORCA calculation. + + Args: + info: Result object containing ORCA calculation settings. + + Returns: + :Result object containing properties from the ORCA calculation: + + - **task (str)** – the task that was set for the calculation. + - **relativistic (bool)** – whether or not relativistic effects were enabled. + - **unrestricted_sfos (bool)** – whether or not SFOs are treated in an unrestricted manner. + - **unrestricted_mos (bool)** – whether or not MOs are treated in an unrestricted manner. + - **symmetry.group (str)** – the symmetry group selected for the molecule. + - **symmetry.labels (list[str])** – the symmetry labels associated with the symmetry group. + - **used_regions (bool)** – whether regions were used in the calculation. + ''' + + assert info.engine == 'orca', f'This function reads ORCA data, not {info.engine} data' + + ret = Result() + # set the calculation task at a higher level + ret.task = info.input.task + + main = [x.lower() for x in info.input.main] + # determine if the wavefunction are unrestricted or not + ret.unrestricted = any(tag in main for tag in ['uhf', 'uno']) + ret.used_qros = info.input.sections.mdci.UseQROs and info.input.sections.mdci.UseQROs.lower() == 'true' + ret.frequencies = 'freq' in main + ret.charge = int(info.input.system.charge) + ret.spin_polarization = int(info.input.system.multiplicity) - 1 + ret.multiplicity = int(info.input.system.multiplicity) return ret From b517246fa71cb885d372dad818cbb5815663b532 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 11:35:48 +0100 Subject: [PATCH 14/25] Added some calculation settings for orca specifically --- TCutility/results/__init__.py | 1 + 1 file changed, 1 insertion(+) diff --git a/TCutility/results/__init__.py b/TCutility/results/__init__.py index 8a8c6144..13d9d86f 100644 --- a/TCutility/results/__init__.py +++ b/TCutility/results/__init__.py @@ -46,6 +46,7 @@ def read(calc_dir: str) -> Result: ret.dftb = dftb.get_calc_settings(ret) ret.properties = dftb.get_properties(ret) elif ret.engine == 'orca': + ret.orca = orca.get_calc_settings(ret) ret.properties = orca.get_properties(ret) # unload cached KFReaders associated with this calc_dir From d07227c499285cc6968ddb11ce800b4d761565fb Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 15:05:06 +0100 Subject: [PATCH 15/25] Added test-cases for reading of ORCA calculations --- test/fixtures/orca/optimization/OPT.xyz | 9 + test/fixtures/orca/optimization/OPT_trj.xyz | 351 + test/fixtures/orca/optimization/ORCA.inp | 24 + test/fixtures/orca/optimization/run | 55 + test/fixtures/orca/optimization/run.out | 40878 ++++++++++++++++ .../orca/optimization/slurm-4601902.out | 63 + test/fixtures/orca/sp_freq/Extra/FREQ.gbw | Bin 0 -> 1037100 bytes .../orca/sp_freq/Extra/FREQ_property.txt | 209 + test/fixtures/orca/sp_freq/run | 52 + test/fixtures/orca/sp_freq/run.out | 2787 ++ test/fixtures/orca/sp_freq/slurm-4622998.out | 67 + test/test_results_orca.py | 81 + 12 files changed, 44576 insertions(+) create mode 100644 test/fixtures/orca/optimization/OPT.xyz create mode 100644 test/fixtures/orca/optimization/OPT_trj.xyz create mode 100644 test/fixtures/orca/optimization/ORCA.inp create mode 100644 test/fixtures/orca/optimization/run create mode 100644 test/fixtures/orca/optimization/run.out create mode 100644 test/fixtures/orca/optimization/slurm-4601902.out create mode 100644 test/fixtures/orca/sp_freq/Extra/FREQ.gbw create mode 100644 test/fixtures/orca/sp_freq/Extra/FREQ_property.txt create mode 100644 test/fixtures/orca/sp_freq/run create mode 100644 test/fixtures/orca/sp_freq/run.out create mode 100644 test/fixtures/orca/sp_freq/slurm-4622998.out create mode 100644 test/test_results_orca.py diff --git a/test/fixtures/orca/optimization/OPT.xyz b/test/fixtures/orca/optimization/OPT.xyz new file mode 100644 index 00000000..203f8f48 --- /dev/null +++ b/test/fixtures/orca/optimization/OPT.xyz @@ -0,0 +1,9 @@ +7 +Coordinates from ORCA-job OPT + C -0.89241195416564 0.36534977289524 -0.19704974847025 + C -1.67763059318744 1.06352366783019 -0.79946114344153 + H -2.36731958026361 1.67653170889214 -1.32818254012038 + N 1.29093849194846 -1.58284790490179 1.46950089019381 + H 1.92332865392646 -2.29363233639252 1.08573916422431 + H 1.48762559179269 -1.61661302818830 2.47571553267448 + H -0.19873215005094 -0.25155703013492 0.33483745493956 diff --git a/test/fixtures/orca/optimization/OPT_trj.xyz b/test/fixtures/orca/optimization/OPT_trj.xyz new file mode 100644 index 00000000..41cba562 --- /dev/null +++ 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1.191814 -1.670081 1.464714 + H 1.952562 -2.177387 1.027457 + H 1.516889 -1.505275 2.420577 + H -0.301634 -0.362218 0.396546 +7 +Coordinates from ORCA-job OPT E -132.986748586685 + C -0.904380 0.348918 -0.180646 + C -1.659720 1.069884 -0.796133 + H -2.321159 1.700936 -1.336418 + N 1.211276 -1.673015 1.485492 + H 1.961436 -2.228905 1.064226 + H 1.529754 -1.550016 2.452862 + H -0.251408 -0.307049 0.351716 +7 +Coordinates from ORCA-job OPT E -132.986685341124 + C -0.891122 0.372727 -0.193381 + C -1.677677 1.061778 -0.804394 + H -2.358698 1.679176 -1.343806 + N 1.220154 -1.678090 1.484729 + H 1.958209 -2.256996 1.073213 + H 1.522642 -1.579846 2.460443 + H -0.207709 -0.237995 0.364296 +7 +Coordinates from ORCA-job OPT E -132.986725213704 + C -0.894846 0.333450 -0.213412 + C -1.663933 1.069814 -0.788414 + H -2.337544 1.717602 -1.303557 + N 1.210692 -1.655691 1.489302 + H 1.960179 -2.238650 1.079698 + H 1.519020 -1.546374 2.463373 + H -0.227771 -0.319395 0.314110 +7 +Coordinates from ORCA-job 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+ H 1.943871 -2.266996 1.080669 + H 1.506912 -1.587447 2.467567 + H -0.217363 -0.275995 0.341590 +7 +Coordinates from ORCA-job OPT E -132.986968775670 + C -0.905733 0.352681 -0.192753 + C -1.675983 1.063519 -0.799781 + H -2.348550 1.693552 -1.334407 + N 1.279626 -1.591489 1.469693 + H 1.934154 -2.281313 1.083476 + H 1.500588 -1.606435 2.471426 + H -0.218303 -0.269759 0.343445 +7 +Coordinates from ORCA-job OPT E -132.986978239572 + C -0.906548 0.352405 -0.191594 + C -1.674641 1.063728 -0.800346 + H -2.344766 1.693241 -1.335276 + N 1.285126 -1.587061 1.468872 + H 1.932698 -2.281817 1.080849 + H 1.499505 -1.606858 2.471908 + H -0.225575 -0.272883 0.346687 +7 +Coordinates from ORCA-job OPT E -132.986979479089 + C -0.904809 0.355550 -0.193072 + C -1.676023 1.064714 -0.800435 + H -2.348447 1.692090 -1.334277 + N 1.286835 -1.587096 1.470257 + H 1.932202 -2.283597 1.082591 + H 1.499389 -1.608960 2.473563 + H -0.223348 -0.271947 0.342471 +7 +Coordinates from ORCA-job OPT E -132.986980230202 + C -0.903909 0.356252 -0.193580 + C -1.676267 1.064966 -0.800296 + H -2.350272 1.691172 -1.333534 + N 1.287199 -1.587176 1.470707 + H 1.931721 -2.284462 1.082768 + H 1.498488 -1.609279 2.474228 + H -0.221161 -0.270718 0.340807 +7 +Coordinates from ORCA-job OPT E -132.986981931729 + C -0.898655 0.359682 -0.195505 + C -1.676590 1.064588 -0.799659 + H -2.357511 1.685281 -1.330443 + N 1.288265 -1.585292 1.470463 + H 1.928092 -2.287865 1.083939 + H 1.493774 -1.611753 2.474992 + H -0.211576 -0.263885 0.337313 +7 +Coordinates from ORCA-job OPT E -132.986982765475 + C -0.893268 0.364502 -0.197111 + C -1.677557 1.063838 -0.799447 + H -2.366136 1.677990 -1.328236 + N 1.290466 -1.583408 1.469894 + H 1.924158 -2.292800 1.085617 + H 1.488575 -1.615816 2.475803 + H -0.200439 -0.253552 0.334579 +7 +Coordinates from ORCA-job OPT E -132.986982792656 + C -0.892412 0.365350 -0.197050 + C -1.677631 1.063524 -0.799461 + H -2.367320 1.676532 -1.328183 + N 1.290938 -1.582848 1.469501 + H 1.923329 -2.293632 1.085739 + H 1.487626 -1.616613 2.475716 + H -0.198732 -0.251557 0.334837 diff --git a/test/fixtures/orca/optimization/ORCA.inp b/test/fixtures/orca/optimization/ORCA.inp new file mode 100644 index 00000000..ed5815aa --- /dev/null +++ b/test/fixtures/orca/optimization/ORCA.inp @@ -0,0 +1,24 @@ +!OPT CCSD(T) CC-pVTZ TightSCF UNO + + %BASE "OPT" + + %mdci + UseQROs True + END + + %PAL + nprocs 18 + END + + %maxcore 9333 + + * xyz 0 2 + C -1.17087056451492 -0.21283010070605 0.00264806381362 + C -1.18625142492470 0.86403832242059 -0.54282039154477 + H -1.21353612687308 1.81062315931653 -1.02665493378260 + N 1.15591063363264 -1.63787346388216 1.45050545176725 + H 1.76975741340234 -1.49525467406345 0.64239431448136 + H 1.34029153667540 -0.80904565356851 2.02445305524926 + H -1.12950300739769 -1.15890273951694 0.49057405001590 + * + \ No newline at end of file diff --git a/test/fixtures/orca/optimization/run b/test/fixtures/orca/optimization/run new file mode 100644 index 00000000..7f12532b --- /dev/null +++ b/test/fixtures/orca/optimization/run @@ -0,0 +1,55 @@ +#!/bin/bash +#SBATCH -n 128 +#SBATCH -t 120:00:00 +#SBATCH -p rome +#SBATCH --mem=224000 + +source /etc/bashrc +module load 2021 +module load ORCA/5.0.1-gompi-2021a +module list + +export ORCA_FP="/gpfs/admin/_hpc/sw/arch/AMD-ZEN2/Centos8/EB_production/2021/software/ORCA/5.0.1-gompi-2021a/bin/orca" +export TMPDIR="$TMPDIR/$SLURM_JOB_ID" +mkdir -p $TMPDIR +cd $TMPDIR + +cat << eor > ./$SLURM_JOB_ID.inp + +!Opt CCSD(T) CC-pVTZ TightSCF UNO NUMGRAD + + %BASE "OPT" + + %mdci + UseQROs True + END + + %PAL + nprocs 18 + END + + %maxcore 9333 + + * xyz 0 2 + C -1.17087056451492 -0.21283010070605 0.00264806381362 + C -1.18625142492470 0.86403832242059 -0.54282039154477 + H -1.21353612687308 1.81062315931653 -1.02665493378260 + N 1.15591063363264 -1.63787346388216 1.45050545176725 + H 1.76975741340234 -1.49525467406345 0.64239431448136 + H 1.34029153667540 -0.80904565356851 2.02445305524926 + H -1.12950300739769 -1.15890273951694 0.49057405001590 + * + +eor + + +$ORCA_FP ./$SLURM_JOB_ID.inp > $SLURM_SUBMIT_DIR/$SLURM_JOB_NAME.out + +### Copy back the files #### +cp $TMPDIR/*.xyz $SLURM_SUBMIT_DIR +cp $TMPDIR/*.out $SLURM_SUBMIT_DIR +cp $TMPDIR/*.hess $SLURM_SUBMIT_DIR + +rm -rf $TMPDIR + + \ No newline at end of file diff --git a/test/fixtures/orca/optimization/run.out b/test/fixtures/orca/optimization/run.out new file mode 100644 index 00000000..dbb8ee62 --- /dev/null +++ b/test/fixtures/orca/optimization/run.out @@ -0,0 +1,40878 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: cc-pVTZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007) + Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + +WARNING: The environment variable RSH_COMMAND is not set! + ===> : All Displacements for the Numerical Hessian calculation + will be started on localhost + +WARNING: Geometry Optimization + ===> : Switching off AutoStart + For restart on a previous wavefunction, please use MOREAD + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = ./4601902.inp +| 1> +| 2> !Opt CCSD(T) CC-pVTZ TightSCF UNO NUMGRAD +| 3> +| 4> %BASE "OPT" +| 5> +| 6> %mdci +| 7> UseQROs True +| 8> END +| 9> +| 10> %PAL +| 11> nprocs 18 +| 12> END +| 13> +| 14> %maxcore 9333 +| 15> +| 16> * xyz 0 2 +| 17> C -1.17087056451492 -0.21283010070605 0.00264806381362 +| 18> C -1.18625142492470 0.86403832242059 -0.54282039154477 +| 19> H -1.21353612687308 1.81062315931653 -1.02665493378260 +| 20> N 1.15591063363264 -1.63787346388216 1.45050545176725 +| 21> H 1.76975741340234 -1.49525467406345 0.64239431448136 +| 22> H 1.34029153667540 -0.80904565356851 2.02445305524926 +| 23> H -1.12950300739769 -1.15890273951694 0.49057405001590 +| 24> * +| 25> +| 26> +| 27> ****END OF INPUT**** +================================================================================ + + ***************************** + * Geometry Optimization Run * + ***************************** + +Geometry optimization settings: +Update method Update .... BFGS +Choice of coordinates CoordSys .... Z-matrix Internals +Initial Hessian InHess .... Almoef's Model + +Convergence Tolerances: +Energy Change TolE .... 5.0000e-06 Eh +Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr +RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr +Max. Displacement TolMAXD .... 4.0000e-03 bohr +RMS Displacement TolRMSD .... 2.0000e-03 bohr +Strict Convergence .... False +------------------------------------------------------------------------------ + ORCA OPTIMIZATION COORDINATE SETUP +------------------------------------------------------------------------------ + +The optimization will be done in new redundant internal coordinates +Making redundant internal coordinates ... (new redundants) done +Evaluating the initial hessian ... (Almloef) done +Evaluating the coordinates ... done +Calculating the B-matrix .... done +Calculating the G-matrix .... done +Diagonalizing the G-matrix .... done +The first mode is .... 7 +The number of degrees of freedom .... 15 + + ----------------------------------------------------------------- + Redundant Internal Coordinates + + + ----------------------------------------------------------------- + Definition Initial Value Approx d2E/dq + ----------------------------------------------------------------- + 1. B(C 1,C 0) 1.2072 1.222721 + 2. B(H 2,C 1) 1.0634 0.397035 + 3. B(N 3,C 0) 3.0888 0.001090 + 4. B(H 4,N 3) 1.0248 0.409827 + 5. B(H 4,C 0) 3.2713 0.000119 + 6. B(H 5,C 0) 3.2786 0.000116 + 7. B(H 5,N 3) 1.0249 0.409698 + 8. B(H 6,H 4) 2.9227 0.000082 + 9. B(H 6,C 0) 1.0653 0.394322 + 10. B(H 6,H 5) 2.9283 0.000080 + 11. B(H 6,N 3) 2.5247 0.001658 + 12. A(C 1,C 0,N 3) 129.2659 0.183957 + 13. A(N 3,C 0,H 6) 49.1813 0.152570 + 14. L(C 0,C 1,H 2,N 3, 1) 180.7693 0.403635 + 15. L(C 0,C 1,H 2,N 3, 2) 179.9980 0.403635 + 16. A(C 0,N 3,H 5) 91.4280 0.152375 + 17. A(H 4,N 3,H 5) 102.7853 0.298037 + 18. A(C 0,N 3,H 4) 90.9959 0.152380 + 19. D(H 4,N 3,C 0,H 6) 128.6782 0.001500 + 20. D(H 5,N 3,C 0,C 1) 51.4986 0.001500 + 21. D(H 5,N 3,C 0,H 6) -128.5050 0.001500 + 22. D(H 4,N 3,C 0,C 1) -51.3182 0.001500 + ----------------------------------------------------------------- + +Number of atoms .... 7 +Number of degrees of freedom .... 22 + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 1 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.170871 -0.212830 0.002648 + C -1.186251 0.864038 -0.542820 + H -1.213536 1.810623 -1.026655 + N 1.155911 -1.637873 1.450505 + H 1.769757 -1.495255 0.642394 + H 1.340292 -0.809046 2.024453 + H -1.129503 -1.158903 0.490574 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.212625 -0.402191 0.005004 + 1 C 6.0000 0 12.011 -2.241690 1.632796 -1.025782 + 2 H 1.0000 0 1.008 -2.293251 3.421582 -1.940097 + 3 N 7.0000 0 14.007 2.184355 -3.095132 2.741058 + 4 H 1.0000 0 1.008 3.344357 -2.825622 1.213949 + 5 H 1.0000 0 1.008 2.532784 -1.528875 3.825662 + 6 H 1.0000 0 1.008 -2.134451 -2.190009 0.927051 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.207235688416 0.00000000 0.00000000 + H 2 1 0 1.063420506039 179.23068716 0.00000000 + N 1 2 3 3.088842881539 129.26585323 179.91022320 + H 4 1 2 1.024788562801 90.99593523 308.68179257 + H 4 1 2 1.024874484071 91.42803240 51.49857752 + H 1 2 3 1.065287041459 178.44717673 179.81038449 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.281344830202 0.00000000 0.00000000 + H 2 1 0 2.009573521610 179.23068716 0.00000000 + N 1 2 3 5.837067116822 129.26585323 179.91022320 + H 4 1 2 1.936569728869 90.99593523 308.68179257 + H 4 1 2 1.936732096537 91.42803240 51.49857752 + H 1 2 3 2.013100762372 178.44717673 179.81038449 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 2 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} + Group 3 Type N : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2H basis set group => 2 +Atom 3N basis set group => 3 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1426 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4575 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 393 shell pairs + la=1 lb=1: 146 shell pairs + la=2 lb=0: 229 shell pairs + la=2 lb=1: 159 shell pairs + la=2 lb=2: 51 shell pairs + la=3 lb=0: 71 shell pairs + la=3 lb=1: 50 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 51.413936245691 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... OPT + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 23 + Basis Dimension Dim .... 146 + Nuclear Repulsion ENuc .... 51.4139362457 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.254e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.011 sec +Total time needed ... 0.015 sec + +Time for model grid setup = 0.059 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.2642923818 0.000000000000 0.01166046 0.00041913 0.2199094 0.7000 + 1 -132.3224847260 -0.058192344213 0.00872673 0.00033839 0.1409195 0.7000 + ***Turning on DIIS*** + 2 -132.3590120943 -0.036527368377 0.02151559 0.00076289 0.0975510 0.0000 + 3 -132.2222309668 0.136781127527 0.00960701 0.00022594 0.0324817 0.0000 + 4 -132.4199656402 -0.197734673420 0.00475222 0.00010473 0.0040715 0.0000 + 5 -132.4343031929 -0.014337552689 0.00309759 0.00006405 0.0023331 0.0000 + 6 -132.4362975924 -0.001994399428 0.00160347 0.00003694 0.0012979 0.0000 + 7 -132.4363324875 -0.000034895139 0.00110735 0.00002985 0.0006597 0.0000 + 8 -132.4365591161 -0.000226628564 0.00035185 0.00000835 0.0002971 0.0000 + 9 -132.4363073325 0.000251783538 0.00031068 0.00000723 0.0002491 0.0000 + 10 -132.4363585923 -0.000051259766 0.00031584 0.00000858 0.0002066 0.0000 + 11 -132.4361842375 0.000174354765 0.00027432 0.00000745 0.0001365 0.0000 + 12 -132.4362501901 -0.000065952593 0.00011321 0.00000333 0.0000631 0.0000 + 13 -132.4362360669 0.000014123174 0.00008989 0.00000274 0.0000244 0.0000 + 14 -132.4362519030 -0.000015836046 0.00007623 0.00000233 0.0000122 0.0000 + 15 -132.4362702452 -0.000018342223 0.00005277 0.00000132 0.0000034 0.0000 + 16 -132.4362650355 0.000005209746 0.00003532 0.00000084 0.0000031 0.0000 + 17 -132.4362685389 -0.000003503462 0.00003447 0.00000082 0.0000029 0.0000 + 18 -132.4362688490 -0.000000310071 0.00004630 0.00000111 0.0000029 0.0000 + 19 -132.4362694558 -0.000000606796 0.00009075 0.00000217 0.0000027 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + 20 -132.4362687075 0.000000748258 0.00002300 0.00000055 0.0000025 0.0000 + 21 -132.4362689264 -0.000000218900 0.00003642 0.00000087 0.0000024 0.0000 + 22 -132.4362699113 -0.000000984845 0.00010235 0.00000244 0.0000022 0.0000 + 23 -132.4362717967 -0.000001885413 0.00021732 0.00000518 0.0000019 0.0000 + + WARNING: the maximum gradient error descreased on average only by a factor 1.1 + during the last 20 iterations + + *** Initiating the TRAH-SCF procedure *** + + -------------------------------------------------------------------------------------------- + Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. + -------------------------------------------------------------------------------------------- + 0 -132.436269381370 3.707064e-05 0.400 (TRAH MAcro) No + 0 dE -6.451652e-09 1.767223e-04 -6.4517e-09 0.000 (TRAH MIcro) + 0 dE -4.506066e-08 1.724250e-04 -4.5061e-08 0.001 (TRAH MIcro) + 0 dE -5.265087e-08 6.037609e-05 -5.2651e-08 0.002 (TRAH MIcro) + 0 dE -5.411960e-08 2.397852e-05 -5.4119e-08 0.002 (TRAH MIcro) + 0 dE -5.447210e-08 1.572170e-05 -5.4472e-08 0.002 (TRAH MIcro) + 0 dE -5.452565e-08 3.514084e-06 -5.4526e-08 0.002 (TRAH MIcro) + 0 dE -5.453412e-08 2.640402e-06 -5.4534e-08 0.002 (TRAH MIcro) + 0 dE -5.453847e-08 1.492055e-06 -5.4538e-08 0.002 (TRAH MIcro) + 0 dE -5.454061e-08 1.168737e-06 -5.4540e-08 0.002 (TRAH MIcro) + 0 dE -5.454143e-08 5.392935e-07 -5.4541e-08 0.002 (TRAH MIcro) + 1 -132.436269435888 5.786515e-07 (NR MAcro) + 1 dE -1.488604e-13 2.054341e-07 (NR MIcro) + 2 -132.436269435888 2.054341e-07 (NR MAcro) + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 38 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -132.43626944 Eh -3603.77410 eV + +Components: +Nuclear Repulsion : 51.41393625 Eh 1399.04433 eV +Electronic Energy : -183.85020568 Eh -5002.81843 eV +One Electron Energy: -280.07473134 Eh -7621.22090 eV +Two Electron Energy: 96.22452566 Eh 2618.40246 eV + +Virial components: +Potential Energy : -264.64854320 Eh -7201.45298 eV +Kinetic Energy : 132.21227377 Eh 3597.67887 eV +Virial Ratio : 2.00169421 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -8.5265e-14 Tolerance : 1.0000e-08 + Last Orbital Gradient ... 2.0543e-07 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8314e-07 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.760145 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.010145 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -15.593503 -424.3208 + 1 1.0000 -11.239556 -305.8439 + 2 1.0000 -11.235684 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14.0363 + 24 0.0000 0.582350 15.8466 + 25 0.0000 0.592939 16.1347 + 26 0.0000 0.601868 16.3777 + 27 0.0000 0.624354 16.9895 + 28 0.0000 0.653226 17.7752 + 29 0.0000 0.717515 19.5246 + 30 0.0000 0.719993 19.5920 + 31 0.0000 0.762624 20.7521 + 32 0.0000 0.767448 20.8833 + 33 0.0000 0.772892 21.0314 + 34 0.0000 0.808064 21.9885 + 35 0.0000 0.817003 22.2318 + 36 0.0000 0.822118 22.3710 + 37 0.0000 0.861429 23.4407 + 38 0.0000 0.906437 24.6654 + 39 0.0000 0.979571 26.6555 + 40 0.0000 1.002720 27.2854 + 41 0.0000 1.072950 29.1965 + 42 0.0000 1.093879 29.7660 + 43 0.0000 1.100624 29.9495 + 44 0.0000 1.122201 30.5367 + 45 0.0000 1.174119 31.9494 + 46 0.0000 1.228760 33.4363 + 47 0.0000 1.250416 34.0255 + 48 0.0000 1.442216 39.2447 + 49 0.0000 1.454815 39.5875 + 50 0.0000 1.462305 39.7914 + 51 0.0000 1.523906 41.4676 + 52 0.0000 1.598073 43.4858 + 53 0.0000 1.616496 43.9871 + 54 0.0000 1.621878 44.1335 + 55 0.0000 1.680815 45.7373 + 56 0.0000 1.706793 46.4442 + 57 0.0000 1.731797 47.1246 + 58 0.0000 1.781670 48.4817 + 59 0.0000 1.800216 48.9864 + 60 0.0000 1.892112 51.4870 + 61 0.0000 2.046771 55.6955 + 62 0.0000 2.330411 63.4137 + 63 0.0000 2.364733 64.3476 + 64 0.0000 2.510365 68.3105 + 65 0.0000 2.592454 70.5443 + 66 0.0000 2.661973 72.4360 + 67 0.0000 2.667058 72.5743 + 68 0.0000 2.717021 73.9339 + 69 0.0000 2.749322 74.8129 + 70 0.0000 2.785731 75.8036 + 71 0.0000 2.796233 76.0894 + 72 0.0000 2.823018 76.8182 + 73 0.0000 2.829000 76.9810 + 74 0.0000 3.020838 82.2012 + 75 0.0000 3.035319 82.5952 + 76 0.0000 3.145793 85.6014 + 77 0.0000 3.205709 87.2318 + 78 0.0000 3.211233 87.3821 + 79 0.0000 3.227205 87.8167 + 80 0.0000 3.227675 87.8295 + 81 0.0000 3.240465 88.1775 + 82 0.0000 3.241312 88.2006 + 83 0.0000 3.260472 88.7219 + 84 0.0000 3.276668 89.1627 + 85 0.0000 3.286144 89.4205 + 86 0.0000 3.300513 89.8115 + 87 0.0000 3.302188 89.8571 + 88 0.0000 3.369303 91.6834 + 89 0.0000 3.397480 92.4501 + 90 0.0000 3.461504 94.1923 + 91 0.0000 3.477016 94.6144 + 92 0.0000 3.489702 94.9596 + 93 0.0000 3.492868 95.0458 + 94 0.0000 3.509748 95.5051 + 95 0.0000 3.552695 96.6738 + 96 0.0000 3.689546 100.3976 + 97 0.0000 3.692480 100.4775 + 98 0.0000 3.774551 102.7107 + 99 0.0000 3.796274 103.3019 + 100 0.0000 3.835636 104.3730 + 101 0.0000 3.855395 104.9106 + 102 0.0000 3.912623 106.4679 + 103 0.0000 3.914652 106.5231 + 104 0.0000 3.959571 107.7454 + 105 0.0000 4.017050 109.3095 + 106 0.0000 4.121148 112.1421 + 107 0.0000 4.171380 113.5090 + 108 0.0000 4.176180 113.6396 + 109 0.0000 4.215375 114.7062 + 110 0.0000 4.256582 115.8275 + 111 0.0000 4.299404 116.9927 + 112 0.0000 4.341197 118.1300 + 113 0.0000 4.396850 119.6444 + 114 0.0000 4.469278 121.6153 + 115 0.0000 4.517372 122.9240 + 116 0.0000 4.520296 123.0035 + 117 0.0000 4.523937 123.1026 + 118 0.0000 4.596709 125.0828 + 119 0.0000 4.642050 126.3166 + 120 0.0000 4.830158 131.4353 + 121 0.0000 4.902741 133.4104 + 122 0.0000 4.910822 133.6303 + 123 0.0000 4.921126 133.9106 + 124 0.0000 5.107185 138.9736 + 125 0.0000 5.123209 139.4096 + 126 0.0000 5.209934 141.7695 + 127 0.0000 5.223172 142.1297 + 128 0.0000 5.639149 153.4490 + 129 0.0000 5.816347 158.2709 + 130 0.0000 5.818184 158.3208 + 131 0.0000 5.824312 158.4876 + 132 0.0000 5.872762 159.8060 + 133 0.0000 5.923953 161.1990 + 134 0.0000 6.059321 164.8825 + 135 0.0000 6.153168 167.4362 + 136 0.0000 6.193204 168.5256 + 137 0.0000 6.280914 170.9124 + 138 0.0000 6.327575 172.1821 + 139 0.0000 6.340611 172.5368 + 140 0.0000 6.401328 174.1890 + 141 0.0000 6.845149 186.2660 + 142 0.0000 7.163882 194.9392 + 143 0.0000 9.586130 260.8519 + 144 0.0000 11.760026 320.0066 + 145 0.0000 16.779345 456.5892 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 C : -0.196287 -0.045024 + 1 C : -0.231510 0.054542 + 2 H : 0.199206 -0.002778 + 3 N : -0.333280 1.091859 + 4 H : 0.171438 -0.047323 + 5 H : 0.171310 -0.047355 + 6 H : 0.219123 -0.003921 +Sum of atomic charges : -0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 C s : 3.345584 s : 3.345584 + pz : 0.943901 p : 2.782781 + px : 0.957999 + py : 0.880881 + dz2 : 0.009459 d : 0.060173 + dxz : 0.003494 + dyz : 0.018768 + dx2y2 : 0.014748 + dxy : 0.013704 + f0 : 0.000245 f : 0.007750 + f+1 : 0.000001 + f-1 : 0.002633 + f+2 : 0.000833 + f-2 : 0.001337 + f+3 : 0.001929 + f-3 : 0.000771 + 1 C s : 3.336410 s : 3.336410 + pz : 0.955832 p : 2.825679 + px : 0.984956 + py : 0.884891 + dz2 : 0.009566 d : 0.061682 + dxz : 0.003786 + dyz : 0.019005 + dx2y2 : 0.014818 + dxy : 0.014507 + f0 : 0.000247 f : 0.007739 + f+1 : 0.000001 + f-1 : 0.002618 + f+2 : 0.000840 + f-2 : 0.001325 + f+3 : 0.001922 + f-3 : 0.000786 + 2 H s : 0.775306 s : 0.775306 + pz : 0.008068 p : 0.024268 + px : 0.008320 + py : 0.007880 + dz2 : 0.000101 d : 0.001219 + dxz : 0.000031 + dyz : 0.000505 + dx2y2 : 0.000459 + dxy : 0.000123 + 3 N s : 3.724559 s : 3.724559 + pz : 1.081185 p : 3.579875 + px : 1.199608 + py : 1.299082 + dz2 : 0.001535 d : 0.028164 + dxz : 0.008998 + dyz : 0.007074 + dx2y2 : 0.005880 + dxy : 0.004677 + f0 : 0.000032 f : 0.000682 + f+1 : 0.000223 + f-1 : 0.000067 + f+2 : 0.000345 + f-2 : -0.000026 + f+3 : 0.000022 + f-3 : 0.000020 + 4 H s : 0.774724 s : 0.774724 + pz : 0.015910 p : 0.049885 + px : 0.016912 + py : 0.017063 + dz2 : 0.000938 d : 0.003953 + dxz : 0.001236 + dyz : 0.000901 + dx2y2 : 0.000432 + dxy : 0.000446 + 5 H s : 0.774849 s : 0.774849 + pz : 0.013529 p : 0.049887 + px : 0.015808 + py : 0.020551 + dz2 : 0.000743 d : 0.003954 + dxz : 0.000433 + dyz : 0.001063 + dx2y2 : 0.000869 + dxy : 0.000846 + 6 H s : 0.756272 s : 0.756272 + pz : 0.008167 p : 0.023472 + px : 0.007618 + py : 0.007687 + dz2 : 0.000080 d : 0.001133 + dxz : 0.000019 + dyz : 0.000517 + dx2y2 : 0.000454 + dxy : 0.000063 + +SPIN + 0 C s : -0.005752 s : -0.005752 + pz : -0.012027 p : -0.041180 + px : -0.028589 + py : -0.000564 + dz2 : 0.000122 d : 0.001716 + dxz : 0.000302 + dyz : 0.000445 + dx2y2 : 0.000097 + dxy : 0.000749 + f0 : 0.000006 f : 0.000192 + f+1 : -0.000000 + f-1 : 0.000042 + f+2 : 0.000033 + f-2 : 0.000026 + f+3 : 0.000055 + f-3 : 0.000030 + 1 C s : 0.005105 s : 0.005105 + pz : 0.014348 p : 0.051090 + px : 0.031051 + py : 0.005691 + dz2 : -0.000159 d : -0.001483 + dxz : -0.000112 + dyz : -0.000406 + dx2y2 : -0.000420 + dxy : -0.000386 + f0 : -0.000005 f : -0.000171 + f+1 : 0.000000 + f-1 : -0.000037 + f+2 : -0.000030 + f-2 : -0.000023 + f+3 : -0.000046 + f-3 : -0.000029 + 2 H s : -0.003480 s : -0.003480 + pz : 0.000189 p : 0.000664 + px : 0.000355 + py : 0.000120 + dz2 : 0.000005 d : 0.000038 + dxz : 0.000004 + dyz : 0.000010 + dx2y2 : 0.000004 + dxy : 0.000015 + 3 N s : 0.059020 s : 0.059020 + pz : 0.254522 p : 1.033735 + px : 0.516940 + py : 0.262274 + dz2 : -0.000302 d : -0.000112 + dxz : -0.000644 + dyz : -0.000593 + dx2y2 : 0.000949 + dxy : 0.000477 + f0 : -0.000017 f : -0.000783 + f+1 : -0.000282 + f-1 : -0.000021 + f+2 : -0.000281 + f-2 : -0.000047 + f+3 : -0.000088 + f-3 : -0.000046 + 4 H s : -0.058146 s : -0.058146 + pz : 0.002109 p : 0.009835 + px : 0.005963 + py : 0.001764 + dz2 : 0.000331 d : 0.000988 + dxz : 0.000151 + dyz : 0.000211 + dx2y2 : 0.000289 + dxy : 0.000005 + 5 H s : -0.058189 s : -0.058189 + pz : 0.001789 p : 0.009846 + px : 0.004854 + py : 0.003203 + dz2 : 0.000166 d : 0.000988 + dxz : 0.000241 + dyz : 0.000067 + dx2y2 : 0.000320 + dxy : 0.000194 + 6 H s : -0.004619 s : -0.004619 + pz : 0.000200 p : 0.000706 + px : -0.000105 + py : 0.000612 + dz2 : -0.000004 d : -0.000008 + dxz : -0.000005 + dyz : -0.000001 + dx2y2 : 0.000015 + dxy : -0.000014 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 C : 0.055549 -0.021112 + 1 C : 0.041790 0.030535 + 2 H : -0.056294 0.002031 + 3 N : 0.278074 0.894660 + 4 H : -0.130999 0.046393 + 5 H : -0.130927 0.046381 + 6 H : -0.057194 0.001111 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 C s : 2.825909 s : 2.825909 + pz : 0.939853 p : 2.908892 + px : 0.886808 + py : 1.082231 + dz2 : 0.028184 d : 0.180386 + dxz : 0.011421 + dyz : 0.054351 + dx2y2 : 0.043581 + dxy : 0.042849 + f0 : 0.003265 f : 0.029264 + f+1 : 0.000001 + f-1 : 0.005177 + f+2 : 0.008435 + f-2 : 0.002617 + f+3 : 0.003879 + f-3 : 0.005890 + 1 C s : 2.822898 s : 2.822898 + pz : 0.946425 p : 2.929976 + px : 0.902510 + py : 1.081041 + dz2 : 0.027670 d : 0.176258 + dxz : 0.010429 + dyz : 0.054145 + dx2y2 : 0.043774 + dxy : 0.040240 + f0 : 0.003295 f : 0.029077 + f+1 : 0.000001 + f-1 : 0.005070 + f+2 : 0.008477 + f-2 : 0.002555 + f+3 : 0.003736 + f-3 : 0.005944 + 2 H s : 0.860582 s : 0.860582 + pz : 0.050263 p : 0.168885 + px : 0.040638 + py : 0.077984 + dz2 : 0.004197 d : 0.026827 + dxz : 0.001602 + dyz : 0.008263 + dx2y2 : 0.006640 + dxy : 0.006125 + 3 N s : 3.156687 s : 3.156687 + pz : 1.095992 p : 3.500171 + px : 1.130764 + py : 1.273416 + dz2 : 0.006137 d : 0.059546 + dxz : 0.020219 + dyz : 0.019588 + dx2y2 : 0.011372 + dxy : 0.002229 + f0 : 0.000800 f : 0.005522 + f+1 : 0.001066 + f-1 : 0.000383 + f+2 : 0.001185 + f-2 : 0.001141 + f+3 : 0.000378 + f-3 : 0.000569 + 4 H s : 0.804550 s : 0.804550 + pz : 0.097945 p : 0.269760 + px : 0.095567 + py : 0.076249 + dz2 : 0.015121 d : 0.056689 + dxz : 0.014700 + dyz : 0.013628 + dx2y2 : 0.006014 + dxy : 0.007225 + 5 H s : 0.804548 s : 0.804548 + pz : 0.074357 p : 0.269708 + px : 0.071735 + py : 0.123616 + dz2 : 0.013033 d : 0.056670 + dxz : 0.006643 + dyz : 0.013660 + dx2y2 : 0.010714 + dxy : 0.012620 + 6 H s : 0.856219 s : 0.856219 + pz : 0.051183 p : 0.174097 + px : 0.041289 + py : 0.081625 + dz2 : 0.004142 d : 0.026878 + dxz : 0.001667 + dyz : 0.008258 + dx2y2 : 0.006795 + dxy : 0.006016 + +SPIN + 0 C s : -0.000611 s : -0.000611 + pz : -0.008465 p : -0.027872 + px : -0.017600 + py : -0.001807 + dz2 : 0.000721 d : 0.006503 + dxz : 0.001141 + dyz : 0.000886 + dx2y2 : 0.000906 + dxy : 0.002850 + f0 : 0.000012 f : 0.000868 + f+1 : 0.000000 + f-1 : 0.000230 + f+2 : 0.000067 + f-2 : 0.000191 + f+3 : 0.000303 + f-3 : 0.000065 + 1 C s : 0.001744 s : 0.001744 + pz : 0.009333 p : 0.034026 + px : 0.021562 + py : 0.003132 + dz2 : -0.000733 d : -0.004451 + dxz : -0.000508 + dyz : -0.000736 + dx2y2 : -0.000588 + dxy : -0.001887 + f0 : -0.000012 f : -0.000785 + f+1 : -0.000000 + f-1 : -0.000220 + f+2 : -0.000056 + f-2 : -0.000174 + f+3 : -0.000259 + f-3 : -0.000063 + 2 H s : -0.001710 s : -0.001710 + pz : 0.000828 p : 0.003146 + px : 0.001678 + py : 0.000640 + dz2 : 0.000101 d : 0.000595 + dxz : 0.000074 + dyz : 0.000089 + dx2y2 : 0.000050 + dxy : 0.000280 + 3 N s : 0.021058 s : 0.021058 + pz : 0.210665 p : 0.877705 + px : 0.444499 + py : 0.222542 + dz2 : -0.000378 d : -0.004090 + dxz : -0.001341 + dyz : -0.001115 + dx2y2 : -0.000706 + dxy : -0.000551 + f0 : 0.000178 f : -0.000013 + f+1 : -0.000299 + f-1 : 0.000067 + f+2 : -0.000304 + f-2 : 0.000274 + f+3 : -0.000012 + f-3 : 0.000084 + 4 H s : -0.031410 s : -0.031410 + pz : 0.016800 p : 0.060264 + px : 0.030829 + py : 0.012634 + dz2 : 0.006756 d : 0.017539 + dxz : 0.002248 + dyz : 0.003753 + dx2y2 : 0.004087 + dxy : 0.000695 + 5 H s : -0.031423 s : -0.031423 + pz : 0.014613 p : 0.060272 + px : 0.027486 + py : 0.018172 + dz2 : 0.003822 d : 0.017532 + dxz : 0.004094 + dyz : 0.001083 + dx2y2 : 0.004565 + dxy : 0.003969 + 6 H s : 0.002180 s : 0.002180 + pz : -0.000345 p : -0.000734 + px : -0.000378 + py : -0.000011 + dz2 : -0.000093 d : -0.000334 + dxz : -0.000026 + dyz : -0.000062 + dx2y2 : 0.000073 + dxy : -0.000226 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1963 6.0000 -0.1963 3.7054 3.7041 0.0012 + 1 C 6.2315 6.0000 -0.2315 3.7514 3.7501 0.0013 + 2 H 0.8008 1.0000 0.1992 0.9573 0.9573 0.0000 + 3 N 7.3333 7.0000 -0.3333 2.9382 1.9754 0.9629 + 4 H 0.8286 1.0000 0.1714 0.9880 0.9844 0.0035 + 5 H 0.8287 1.0000 0.1713 0.9880 0.9845 0.0035 + 6 H 0.7809 1.0000 0.2191 0.9652 0.9651 0.0001 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.7883 B( 0-C , 6-H ) : 0.9080 B( 1-C , 2-H ) : 0.9340 +B( 3-N , 4-H ) : 0.9751 B( 3-N , 5-H ) : 0.9752 + + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.562266 a.u. -423.471 eV + 1( 2) : -11.239332 a.u. -305.838 eV + 2( 2) : -11.235538 a.u. -305.735 eV + 3( 2) : -1.041970 a.u. -28.353 eV + 4( 2) : -1.023999 a.u. -27.864 eV + 5( 2) : -0.761603 a.u. -20.724 eV + 6( 2) : -0.674541 a.u. -18.355 eV + 7( 2) : -0.620668 a.u. -16.889 eV + 8( 2) : -0.465766 a.u. -12.674 eV + 9( 2) : -0.406063 a.u. -11.050 eV + 10( 2) : -0.406057 a.u. -11.049 eV + 11( 1) : -0.169710 a.u. -4.618 eV alpha= -14.024 beta= 4.788 + 12( 0) : 0.138517 a.u. 3.769 eV + 13( 0) : 0.158104 a.u. 4.302 eV + 14( 0) : 0.176914 a.u. 4.814 eV + 15( 0) : 0.178369 a.u. 4.854 eV + 16( 0) : 0.210526 a.u. 5.729 eV + 17( 0) : 0.219739 a.u. 5.979 eV + 18( 0) : 0.314041 a.u. 8.545 eV + 19( 0) : 0.414348 a.u. 11.275 eV + 20( 0) : 0.432038 a.u. 11.756 eV + 21( 0) : 0.443560 a.u. 12.070 eV + 22( 0) : 0.483893 a.u. 13.167 eV + 23( 0) : 0.508967 a.u. 13.850 eV + 24( 0) : 0.577483 a.u. 15.714 eV + 25( 0) : 0.581202 a.u. 15.815 eV + 26( 0) : 0.593070 a.u. 16.138 eV + 27( 0) : 0.597198 a.u. 16.251 eV + 28( 0) : 0.641949 a.u. 17.468 eV + 29( 0) : 0.681102 a.u. 18.534 eV + 30( 0) : 0.704822 a.u. 19.179 eV + 31( 0) : 0.725331 a.u. 19.737 eV + 32( 0) : 0.762719 a.u. 20.755 eV + 33( 0) : 0.769694 a.u. 20.944 eV + 34( 0) : 0.793083 a.u. 21.581 eV + 35( 0) : 0.802468 a.u. 21.836 eV + 36( 0) : 0.815473 a.u. 22.190 eV + 37( 0) : 0.835818 a.u. 22.744 eV + 38( 0) : 0.887983 a.u. 24.163 eV + 39( 0) : 0.974935 a.u. 26.529 eV + 40( 0) : 0.983865 a.u. 26.772 eV + 41( 0) : 1.072652 a.u. 29.188 eV + 42( 0) : 1.092203 a.u. 29.720 eV + 43( 0) : 1.100111 a.u. 29.936 eV + 44( 0) : 1.119527 a.u. 30.464 eV + 45( 0) : 1.175863 a.u. 31.997 eV + 46( 0) : 1.224845 a.u. 33.330 eV + 47( 0) : 1.235264 a.u. 33.613 eV + 48( 0) : 1.417932 a.u. 38.584 eV + 49( 0) : 1.435392 a.u. 39.059 eV + 50( 0) : 1.459818 a.u. 39.724 eV + 51( 0) : 1.509630 a.u. 41.079 eV + 52( 0) : 1.563172 a.u. 42.536 eV + 53( 0) : 1.568410 a.u. 42.679 eV + 54( 0) : 1.618990 a.u. 44.055 eV + 55( 0) : 1.677668 a.u. 45.652 eV + 56( 0) : 1.703939 a.u. 46.367 eV + 57( 0) : 1.718409 a.u. 46.760 eV + 58( 0) : 1.772977 a.u. 48.245 eV + 59( 0) : 1.784173 a.u. 48.550 eV + 60( 0) : 1.863251 a.u. 50.702 eV + 61( 0) : 2.046209 a.u. 55.680 eV + 62( 0) : 2.330302 a.u. 63.411 eV + 63( 0) : 2.363541 a.u. 64.315 eV + 64( 0) : 2.510208 a.u. 68.306 eV + 65( 0) : 2.592562 a.u. 70.547 eV + 66( 0) : 2.653949 a.u. 72.218 eV + 67( 0) : 2.666267 a.u. 72.553 eV + 68( 0) : 2.716795 a.u. 73.928 eV + 69( 0) : 2.747254 a.u. 74.757 eV + 70( 0) : 2.785562 a.u. 75.799 eV + 71( 0) : 2.795982 a.u. 76.083 eV + 72( 0) : 2.822868 a.u. 76.814 eV + 73( 0) : 2.828218 a.u. 76.960 eV + 74( 0) : 3.020629 a.u. 82.195 eV + 75( 0) : 3.032039 a.u. 82.506 eV + 76( 0) : 3.143545 a.u. 85.540 eV + 77( 0) : 3.199452 a.u. 87.062 eV + 78( 0) : 3.211025 a.u. 87.376 eV + 79( 0) : 3.220884 a.u. 87.645 eV + 80( 0) : 3.227297 a.u. 87.819 eV + 81( 0) : 3.235463 a.u. 88.041 eV + 82( 0) : 3.240314 a.u. 88.173 eV + 83( 0) : 3.249808 a.u. 88.432 eV + 84( 0) : 3.263644 a.u. 88.808 eV + 85( 0) : 3.283052 a.u. 89.336 eV + 86( 0) : 3.290805 a.u. 89.547 eV + 87( 0) : 3.300337 a.u. 89.807 eV + 88( 0) : 3.321921 a.u. 90.394 eV + 89( 0) : 3.378424 a.u. 91.932 eV + 90( 0) : 3.451684 a.u. 93.925 eV + 91( 0) : 3.471845 a.u. 94.474 eV + 92( 0) : 3.486012 a.u. 94.859 eV + 93( 0) : 3.487509 a.u. 94.900 eV + 94( 0) : 3.501018 a.u. 95.268 eV + 95( 0) : 3.546274 a.u. 96.499 eV + 96( 0) : 3.677421 a.u. 100.068 eV + 97( 0) : 3.692673 a.u. 100.483 eV + 98( 0) : 3.767420 a.u. 102.517 eV + 99( 0) : 3.788188 a.u. 103.082 eV + 100( 0) : 3.804129 a.u. 103.516 eV + 101( 0) : 3.853007 a.u. 104.846 eV + 102( 0) : 3.912162 a.u. 106.455 eV + 103( 0) : 3.914541 a.u. 106.520 eV + 104( 0) : 3.946399 a.u. 107.387 eV + 105( 0) : 4.003935 a.u. 108.953 eV + 106( 0) : 4.116149 a.u. 112.006 eV + 107( 0) : 4.169350 a.u. 113.454 eV + 108( 0) : 4.170651 a.u. 113.489 eV + 109( 0) : 4.211338 a.u. 114.596 eV + 110( 0) : 4.232957 a.u. 115.185 eV + 111( 0) : 4.298874 a.u. 116.978 eV + 112( 0) : 4.319777 a.u. 117.547 eV + 113( 0) : 4.387771 a.u. 119.397 eV + 114( 0) : 4.461851 a.u. 121.413 eV + 115( 0) : 4.516734 a.u. 122.907 eV + 116( 0) : 4.519545 a.u. 122.983 eV + 117( 0) : 4.522818 a.u. 123.072 eV + 118( 0) : 4.537747 a.u. 123.478 eV + 119( 0) : 4.626786 a.u. 125.901 eV + 120( 0) : 4.829752 a.u. 131.424 eV + 121( 0) : 4.869859 a.u. 132.516 eV + 122( 0) : 4.910339 a.u. 133.617 eV + 123( 0) : 4.914942 a.u. 133.742 eV + 124( 0) : 5.039716 a.u. 137.138 eV + 125( 0) : 5.064122 a.u. 137.802 eV + 126( 0) : 5.197388 a.u. 141.428 eV + 127( 0) : 5.213103 a.u. 141.856 eV + 128( 0) : 5.604582 a.u. 152.508 eV + 129( 0) : 5.805002 a.u. 157.962 eV + 130( 0) : 5.817429 a.u. 158.300 eV + 131( 0) : 5.822418 a.u. 158.436 eV + 132( 0) : 5.841447 a.u. 158.954 eV + 133( 0) : 5.906335 a.u. 160.720 eV + 134( 0) : 6.028042 a.u. 164.031 eV + 135( 0) : 6.152399 a.u. 167.415 eV + 136( 0) : 6.185251 a.u. 168.309 eV + 137( 0) : 6.274412 a.u. 170.735 eV + 138( 0) : 6.327262 a.u. 172.174 eV + 139( 0) : 6.340147 a.u. 172.524 eV + 140( 0) : 6.400772 a.u. 174.174 eV + 141( 0) : 6.845006 a.u. 186.262 eV + 142( 0) : 7.153868 a.u. 194.667 eV + 143( 0) : 9.585904 a.u. 260.846 eV + 144( 0) : 11.737721 a.u. 319.400 eV + 145( 0) : 16.779192 a.u. 456.585 eV +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 7 sec + +Total time .... 7.470 sec +Sum of individual times .... 6.747 sec ( 90.3%) + +Fock matrix formation .... 5.908 sec ( 79.1%) +Diagonalization .... 0.288 sec ( 3.8%) +Density matrix formation .... 0.025 sec ( 0.3%) +Population analysis .... 0.056 sec ( 0.8%) +Initial guess .... 0.042 sec ( 0.6%) +Orbital Transformation .... 0.125 sec ( 1.7%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.240 sec ( 3.2%) + +Maximum memory used throughout the entire SCF-calculation: 227.6 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.275 sec +Reference energy ... -132.431286521 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 151882 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 17.073 sec +AO-integral generation ... 0.286 sec +Half transformation ... 1.495 sec +K-integral sorting ... 3.317 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 415224 b 0 skpd 0.059 s ( 0.000 ms/b) +: 558846 b 0 skpd 0.052 s ( 0.000 ms/b) +: 324216 b 0 skpd 0.051 s ( 0.000 ms/b) +: 100962 b 0 skpd 0.036 s ( 0.000 ms/b) +: 207612 b 0 skpd 0.036 s ( 0.000 ms/b) +: 223254 b 0 skpd 0.055 s ( 0.000 ms/b) +: 69678 b 0 skpd 0.029 s ( 0.000 ms/b) +: 72522 b 0 skpd 0.028 s ( 0.000 ms/b) +: 41238 b 0 skpd 0.031 s ( 0.001 ms/b) +: 8532 b 0 skpd 0.026 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.546 sec +AO-integral generation ... 0.335 sec +Half transformation ... 0.070 sec +J-integral sorting ... 0.104 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.085 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.129 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064414029 +EMP2(bb)= -0.048615714 +EMP2(ab)= -0.386146305 +EMP2(a) = -0.001622987 +EMP2(b) = -0.001585785 + +Initial guess performed in 0.042 sec +E(0) ... -132.431286521 +E(MP2) ... -0.502384819 +Initial E(tot) ... -132.933671341 + ... 0.170408928 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933718970 -0.502432449 -0.000047629 0.022029415 4.90 0.027455972 + *** Turning on DIIS *** + 1 -132.944467636 -0.513181115 -0.010748666 0.007704349 2.81 0.045181714 + 2 -132.957684437 -0.526397916 -0.013216801 0.003752346 2.86 0.050280714 + 3 -132.961051332 -0.529764810 -0.003366894 0.001920270 2.85 0.054866417 + 4 -132.961980138 -0.530693617 -0.000928807 0.000567134 2.89 0.056544064 + 5 -132.962113191 -0.530826670 -0.000133053 0.000170765 2.89 0.056879548 + 6 -132.962139999 -0.530853478 -0.000026808 0.000069599 2.93 0.056890095 + 7 -132.962142067 -0.530855546 -0.000002068 0.000033359 2.97 0.056865009 + 8 -132.962141281 -0.530854759 0.000000786 0.000017778 2.93 0.056853490 + 9 -132.962140995 -0.530854474 0.000000285 0.000009536 2.92 0.056851855 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431286521 +E(CORR) ... -0.530854474 +E(TOT) ... -132.962140995 +Singles norm **1/2 ... 0.056851855 ( 0.031637496, 0.025214359) +T1 diagnostic ... 0.013788600 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.079534 + 11a-> 15a 9b-> 15b 0.058379 + 11a-> 15a 10b-> 14b 0.045134 + 10a-> 25a 10b-> 14b 0.043340 + 10a-> 14a 10b-> 24b 0.043012 + 10a-> 14a 9b-> 15b 0.039716 + 11a-> 15a 9b-> 17b 0.037200 + 11a-> 26a 9b-> 15b 0.033319 + 11a-> 15a 9b-> 26b 0.032341 + 10a-> 25a 10b-> 24b 0.029424 + 11a-> 17a 9b-> 15b 0.028468 + 7a-> 30a 7b-> 29b 0.028176 + 11a-> 14a 10a-> 15a 0.027966 + 11a-> 15a 10a-> 14a 0.027966 + 11a-> 15a 9b-> 11b 0.025892 + 11a-> 26a 10b-> 14b 0.025891 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022530735 + alpha-alpha-alpha ... -0.000529663 ( 2.4%) + alpha-alpha-beta ... -0.011511686 ( 51.1%) + alpha-beta -beta ... -0.010119394 ( 44.9%) + beta -beta -beta ... -0.000369992 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022530735 + +Final correlation energy ... -0.553385209 +E(CCSD) ... -132.962140995 +E(CCSD(T)) ... -132.984671730 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.203955678 sqrt= 1.097249141 +W(HF) = 0.830595360 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 C : -0.192729 0.000809 + 1 C : -0.220997 0.009721 + 2 H : 0.192644 -0.000136 + 3 N : -0.338643 1.042098 + 4 H : 0.175935 -0.024186 + 5 H : 0.175816 -0.024199 + 6 H : 0.207974 -0.004108 +Sum of atomic charges : -0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 C s : 3.355833 s : 3.355833 + pz : 0.937632 p : 2.756748 + px : 0.962376 + py : 0.856741 + dz2 : 0.010693 d : 0.069561 + dxz : 0.007023 + dyz : 0.021137 + dx2y2 : 0.018350 + dxy : 0.012358 + f0 : 0.000726 f : 0.010586 + f+1 : 0.000404 + f-1 : 0.002925 + f+2 : 0.001275 + f-2 : 0.001717 + f+3 : 0.002268 + f-3 : 0.001271 + 1 C s : 3.346450 s : 3.346450 + pz : 0.948196 p : 2.792464 + px : 0.982386 + py : 0.861882 + dz2 : 0.010793 d : 0.071499 + dxz : 0.007307 + dyz : 0.021341 + dx2y2 : 0.018694 + dxy : 0.013364 + f0 : 0.000730 f : 0.010585 + f+1 : 0.000405 + f-1 : 0.002915 + f+2 : 0.001288 + f-2 : 0.001701 + f+3 : 0.002261 + f-3 : 0.001286 + 2 H s : 0.778830 s : 0.778830 + pz : 0.009474 p : 0.026486 + px : 0.010809 + py : 0.006202 + dz2 : 0.000280 d : 0.002041 + dxz : 0.000156 + dyz : 0.000662 + dx2y2 : 0.000583 + dxy : 0.000359 + 3 N s : 3.730891 s : 3.730891 + pz : 1.080742 p : 3.551088 + px : 1.185351 + py : 1.284996 + dz2 : 0.006822 d : 0.053226 + dxz : 0.013331 + dyz : 0.011899 + dx2y2 : 0.011246 + dxy : 0.009928 + f0 : 0.000436 f : 0.003438 + f+1 : 0.000593 + f-1 : 0.000495 + f+2 : 0.000721 + f-2 : 0.000371 + f+3 : 0.000409 + f-3 : 0.000414 + 4 H s : 0.765415 s : 0.765415 + pz : 0.014468 p : 0.054348 + px : 0.018748 + py : 0.021131 + dz2 : 0.001036 d : 0.004302 + dxz : 0.001219 + dyz : 0.000989 + dx2y2 : 0.000519 + dxy : 0.000539 + 5 H s : 0.765534 s : 0.765534 + pz : 0.014658 p : 0.054348 + px : 0.019959 + py : 0.019731 + dz2 : 0.000860 d : 0.004303 + dxz : 0.000542 + dyz : 0.001072 + dx2y2 : 0.000898 + dxy : 0.000931 + 6 H s : 0.764396 s : 0.764396 + pz : 0.009575 p : 0.025697 + px : 0.010253 + py : 0.005869 + dz2 : 0.000260 d : 0.001934 + dxz : 0.000143 + dyz : 0.000668 + dx2y2 : 0.000575 + dxy : 0.000287 + +SPIN + 0 C s : 0.000189 s : 0.000189 + pz : 0.000928 p : 0.000094 + px : -0.004025 + py : 0.003191 + dz2 : -0.000020 d : 0.000495 + dxz : 0.000239 + dyz : 0.000264 + dx2y2 : -0.000362 + dxy : 0.000374 + f0 : 0.000001 f : 0.000031 + f+1 : 0.000000 + f-1 : 0.000004 + f+2 : 0.000007 + f-2 : 0.000002 + f+3 : 0.000010 + f-3 : 0.000007 + 1 C s : 0.000466 s : 0.000466 + pz : 0.000916 p : 0.009443 + px : 0.008362 + py : 0.000164 + dz2 : 0.000009 d : -0.000185 + dxz : 0.000015 + dyz : -0.000123 + dx2y2 : -0.000128 + dxy : 0.000043 + f0 : 0.000002 f : -0.000003 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : -0.000004 + f-2 : 0.000004 + f+3 : -0.000001 + f-3 : -0.000005 + 2 H s : -0.000276 s : -0.000276 + pz : 0.000036 p : 0.000134 + px : 0.000121 + py : -0.000023 + dz2 : -0.000000 d : 0.000007 + dxz : 0.000001 + dyz : 0.000002 + dx2y2 : -0.000001 + dxy : 0.000004 + 3 N s : 0.041872 s : 0.041872 + pz : 0.236892 p : 0.992370 + px : 0.503048 + py : 0.252430 + dz2 : 0.000964 d : 0.008025 + dxz : 0.001306 + dyz : 0.000799 + dx2y2 : 0.002856 + dxy : 0.002099 + f0 : 0.000046 f : -0.000169 + f+1 : -0.000154 + f-1 : 0.000036 + f+2 : -0.000157 + f-2 : 0.000009 + f+3 : 0.000012 + f-3 : 0.000040 + 4 H s : -0.037358 s : -0.037358 + pz : 0.002641 p : 0.012231 + px : 0.007196 + py : 0.002394 + dz2 : 0.000306 d : 0.000941 + dxz : 0.000132 + dyz : 0.000204 + dx2y2 : 0.000276 + dxy : 0.000024 + 5 H s : -0.037389 s : -0.037389 + pz : 0.002474 p : 0.012247 + px : 0.005983 + py : 0.003791 + dz2 : 0.000179 d : 0.000942 + dxz : 0.000243 + dyz : 0.000039 + dx2y2 : 0.000285 + dxy : 0.000196 + 6 H s : -0.005363 s : -0.005363 + pz : 0.000414 p : 0.001224 + px : -0.000036 + py : 0.000846 + dz2 : 0.000001 d : 0.000030 + dxz : -0.000000 + dyz : 0.000008 + dx2y2 : 0.000025 + dxy : -0.000003 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 C : 0.057713 0.004771 + 1 C : 0.049596 0.006822 + 2 H : -0.061682 0.000493 + 3 N : 0.284577 0.872989 + 4 H : -0.132829 0.055671 + 5 H : -0.132753 0.055662 + 6 H : -0.064622 0.003591 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 C s : 2.823693 s : 2.823693 + pz : 0.931079 p : 2.880511 + px : 0.882414 + py : 1.067019 + dz2 : 0.031336 d : 0.200538 + dxz : 0.015578 + dyz : 0.059642 + dx2y2 : 0.049539 + dxy : 0.044444 + f0 : 0.004019 f : 0.037544 + f+1 : 0.000425 + f-1 : 0.007138 + f+2 : 0.009634 + f-2 : 0.003846 + f+3 : 0.005438 + f-3 : 0.007045 + 1 C s : 2.820884 s : 2.820884 + pz : 0.936247 p : 2.894668 + px : 0.892740 + py : 1.065682 + dz2 : 0.030963 d : 0.197401 + dxz : 0.014702 + dyz : 0.059560 + dx2y2 : 0.049812 + dxy : 0.042363 + f0 : 0.004044 f : 0.037450 + f+1 : 0.000425 + f-1 : 0.007058 + f+2 : 0.009673 + f-2 : 0.003806 + f+3 : 0.005345 + f-3 : 0.007100 + 2 H s : 0.852925 s : 0.852925 + pz : 0.053481 p : 0.177890 + px : 0.044078 + py : 0.080331 + dz2 : 0.004955 d : 0.030867 + dxz : 0.001971 + dyz : 0.009306 + dx2y2 : 0.007447 + dxy : 0.007188 + 3 N s : 3.151538 s : 3.151538 + pz : 1.090842 p : 3.469596 + px : 1.118622 + py : 1.260132 + dz2 : 0.010904 d : 0.085550 + dxz : 0.025516 + dyz : 0.024778 + dx2y2 : 0.017016 + dxy : 0.007336 + f0 : 0.001221 f : 0.008738 + f+1 : 0.001588 + f-1 : 0.000849 + f+2 : 0.001756 + f-2 : 0.001546 + f+3 : 0.000794 + f-3 : 0.000984 + 4 H s : 0.795250 s : 0.795250 + pz : 0.100425 p : 0.279248 + px : 0.099699 + py : 0.079124 + dz2 : 0.015323 d : 0.058330 + dxz : 0.015907 + dyz : 0.013567 + dx2y2 : 0.006191 + dxy : 0.007343 + 5 H s : 0.795245 s : 0.795245 + pz : 0.076304 p : 0.279197 + px : 0.075097 + py : 0.127795 + dz2 : 0.012942 d : 0.058311 + dxz : 0.006705 + dyz : 0.014775 + dx2y2 : 0.011227 + dxy : 0.012662 + 6 H s : 0.849966 s : 0.849966 + pz : 0.054505 p : 0.183718 + px : 0.045567 + py : 0.083645 + dz2 : 0.004906 d : 0.030938 + dxz : 0.002048 + dyz : 0.009288 + dx2y2 : 0.007589 + dxy : 0.007107 + +SPIN + 0 C s : 0.001109 s : 0.001109 + pz : 0.000703 p : 0.000904 + px : -0.000960 + py : 0.001162 + dz2 : 0.000015 d : 0.002590 + dxz : 0.000789 + dyz : 0.000115 + dx2y2 : 0.000402 + dxy : 0.001269 + f0 : 0.000002 f : 0.000167 + f+1 : 0.000000 + f-1 : 0.000014 + f+2 : 0.000020 + f-2 : 0.000039 + f+3 : 0.000079 + f-3 : 0.000013 + 1 C s : 0.000214 s : 0.000214 + pz : 0.000369 p : 0.006898 + px : 0.006236 + py : 0.000293 + dz2 : -0.000012 d : -0.000225 + dxz : -0.000058 + dyz : 0.000047 + dx2y2 : 0.000007 + dxy : -0.000210 + f0 : 0.000000 f : -0.000064 + f+1 : 0.000001 + f-1 : -0.000005 + f+2 : -0.000005 + f-2 : -0.000019 + f+3 : -0.000030 + f-3 : -0.000007 + 2 H s : -0.000210 s : -0.000210 + pz : 0.000041 p : 0.000594 + px : 0.000477 + py : 0.000075 + dz2 : 0.000006 d : 0.000110 + dxz : 0.000020 + dyz : 0.000007 + dx2y2 : 0.000003 + dxy : 0.000074 + 3 N s : 0.018453 s : 0.018453 + pz : 0.199874 p : 0.849194 + px : 0.432763 + py : 0.216557 + dz2 : 0.000840 d : 0.004685 + dxz : 0.000870 + dyz : 0.000372 + dx2y2 : 0.001171 + dxy : 0.001433 + f0 : 0.000240 f : 0.000657 + f+1 : -0.000144 + f-1 : 0.000120 + f+2 : -0.000147 + f-2 : 0.000329 + f+3 : 0.000088 + f-3 : 0.000172 + 4 H s : -0.019865 s : -0.019865 + pz : 0.015605 p : 0.059362 + px : 0.030800 + py : 0.012957 + dz2 : 0.006310 d : 0.016174 + dxz : 0.001912 + dyz : 0.003440 + dx2y2 : 0.003824 + dxy : 0.000688 + 5 H s : -0.019875 s : -0.019875 + pz : 0.014271 p : 0.059370 + px : 0.028250 + py : 0.016849 + dz2 : 0.003587 d : 0.016167 + dxz : 0.003864 + dyz : 0.000779 + dx2y2 : 0.004194 + dxy : 0.003743 + 6 H s : 0.001508 s : 0.001508 + pz : 0.000450 p : 0.001895 + px : 0.000877 + py : 0.000569 + dz2 : 0.000003 d : 0.000188 + dxz : 0.000039 + dyz : 0.000019 + dx2y2 : 0.000135 + dxy : -0.000008 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1927 6.0000 -0.1927 3.7993 3.3440 0.4553 + 1 C 6.2210 6.0000 -0.2210 3.8462 3.3893 0.4569 + 2 H 0.8074 1.0000 0.1926 0.9736 0.9090 0.0645 + 3 N 7.3386 7.0000 -0.3386 3.1345 1.8743 1.2602 + 4 H 0.8241 1.0000 0.1759 1.0019 0.9292 0.0727 + 5 H 0.8242 1.0000 0.1758 1.0019 0.9292 0.0727 + 6 H 0.7920 1.0000 0.2080 0.9892 0.9247 0.0645 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.4752 B( 0-C , 6-H ) : 0.8603 B( 1-C , 2-H ) : 0.8876 +B( 3-N , 4-H ) : 0.9187 B( 3-N , 5-H ) : 0.9188 + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 57.534 sec + +Fock Matrix Formation ... 0.275 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.141 sec ( 2.0%) +State Vector Update ... 0.079 sec ( 0.1%) +Sigma-vector construction ... 29.721 sec ( 51.7%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.027 sec ( 0.1% of sigma) + (0-ext) ... 0.092 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.031 sec ( 3.5% of sigma) + (4-ext) ... 20.491 sec ( 68.9% of sigma) + ... 1.122 sec ( 3.8% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.083 sec ( 0.3% of sigma) + Fock-dressing ... 2.100 sec ( 7.1% of sigma) + (ik|jl)-dressing ... 0.107 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 3.926 sec ( 13.2% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.623 sec ( 13.2% of ALL) + I/O of integral and amplitudes ... 1.224 sec ( 16.1% of (T)) + External N**7 contributions ... 4.320 sec ( 56.7% of (T)) + Internal N**7 contributions ... 0.409 sec ( 5.4% of (T)) + N**6 triples energy contributions ... 1.604 sec ( 21.0% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.984671730239 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.000222389 0.005601393 -0.002737378 + 2 C : 0.000165049 -0.005659782 0.002891910 + 3 H : 0.000032209 -0.000171498 0.000092806 + 4 N : 0.001533605 0.001716073 -0.000440431 + 5 H : -0.001036205 -0.000517799 0.000683719 + 6 H : -0.000675089 -0.001015056 -0.000390568 + 7 H : -0.000241958 0.000046669 -0.000100057 + +Norm of the cartesian gradient ... 0.009401616 +RMS gradient ... 0.002051601 +MAX gradient ... 0.005659782 + +------- +TIMINGS +------- + +Total numerical gradient time ... 936.710 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.984671730 Eh +Current gradient norm .... 0.009401616 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (Almloef) done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.979735897 +Lowest eigenvalues of augmented Hessian: + -0.000076402 0.000594212 0.001286052 0.001500142 0.022083550 +Length of the computed step .... 0.204436436 +The final length of the internal step .... 0.204436436 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0435859946 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0278068241 RMS(Int)= 0.0436529900 + Iter 1: RMS(Cart)= 0.0000467749 RMS(Int)= 0.0000884380 + Iter 2: RMS(Cart)= 0.0000002082 RMS(Int)= 0.0000002505 + Iter 3: RMS(Cart)= 0.0000000360 RMS(Int)= 0.0000000464 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0014484991 0.0001000000 NO + MAX gradient 0.0065525541 0.0003000000 NO + RMS step 0.0435859946 0.0020000000 NO + MAX step 0.0921718669 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0488 Max(Angles) 0.30 + Max(Dihed) 0.20 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2072 -0.006553 0.0028 1.2101 + 2. B(H 2,C 1) 1.0634 -0.000196 0.0003 1.0637 + 3. B(N 3,C 0) 3.0888 -0.000087 0.0488 3.1376 + 4. B(H 4,N 3) 1.0248 -0.001112 0.0016 1.0264 + 5. B(H 4,C 0) 3.2713 -0.000191 0.0488 3.3200 + 6. B(H 5,C 0) 3.2786 -0.000194 0.0487 3.3273 + 7. B(H 5,N 3) 1.0249 -0.001047 0.0015 1.0264 + 8. B(H 6,H 4) 2.9227 -0.000105 0.0380 2.9606 + 9. B(H 6,C 0) 1.0653 0.000001 0.0002 1.0655 + 10. B(H 6,H 5) 2.9283 -0.000092 0.0376 2.9660 + 11. B(H 6,N 3) 2.5247 0.000345 0.0410 2.5657 + 12. A(C 1,C 0,N 3) 129.27 -0.000323 0.10 129.37 + 13. A(N 3,C 0,H 6) 49.18 0.000230 -0.30 48.88 + 14. L(C 0,C 1,H 2,N 3, 1) 180.77 -0.000055 0.01 180.78 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 -0.000001 0.00 180.00 + 16. A(C 0,N 3,H 5) 91.43 0.000132 0.11 91.54 + 17. A(H 4,N 3,H 5) 102.79 0.000462 -0.19 102.60 + 18. A(C 0,N 3,H 4) 91.00 0.000141 0.12 91.11 + 19. D(H 4,N 3,C 0,H 6) 128.68 -0.000233 0.13 128.81 + 20. D(H 5,N 3,C 0,C 1) 51.50 0.000238 -0.20 51.29 + 21. D(H 5,N 3,C 0,H 6) -128.50 0.000236 -0.05 -128.55 + 22. D(H 4,N 3,C 0,C 1) -51.32 -0.000232 -0.02 -51.34 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 2 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.186762 -0.203682 -0.008151 + C -1.203513 0.875973 -0.554354 + H -1.232113 1.822975 -1.037868 + N 1.174819 -1.652648 1.464239 + H 1.792051 -1.510336 0.656663 + H 1.362528 -0.822938 2.038472 + H -1.141211 -1.148589 0.482099 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.242655 -0.384903 -0.015403 + 1 C 6.0000 0 12.011 -2.274310 1.655348 -1.047578 + 2 H 1.0000 0 1.008 -2.328357 3.444924 -1.961287 + 3 N 7.0000 0 14.007 2.220087 -3.123052 2.767010 + 4 H 1.0000 0 1.008 3.386485 -2.854121 1.240913 + 5 H 1.0000 0 1.008 2.574805 -1.555128 3.852154 + 6 H 1.0000 0 1.008 -2.156577 -2.170519 0.911035 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.210071368712 0.00000000 0.00000000 + H 2 1 0 1.063681219865 179.22282726 0.00000000 + N 1 2 3 3.137594499412 129.36636292 179.91728944 + H 4 1 2 1.026355960333 91.10976899 308.65716232 + H 4 1 2 1.026351271753 91.54034236 51.29519679 + H 1 2 3 1.065490463215 178.24230760 183.61827076 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.286703489365 0.00000000 0.00000000 + H 2 1 0 2.010066199341 179.22282726 0.00000000 + N 1 2 3 5.929194323187 129.36636292 179.91728944 + H 4 1 2 1.939531680948 91.10976899 308.65716232 + H 4 1 2 1.939522820815 91.54034236 51.29519679 + H 1 2 3 2.013485173782 178.24230760 183.61827076 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1422 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4556 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 393 shell pairs + la=1 lb=1: 146 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 157 shell pairs + la=2 lb=2: 51 shell pairs + la=3 lb=0: 71 shell pairs + la=3 lb=1: 49 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 51.090260700530 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.271e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4360240882 0.000000000000 0.00028695 0.00000702 0.0010777 0.7000 + 1 -132.4360277833 -0.000003695100 0.00027230 0.00000602 0.0007966 0.7000 + ***Turning on DIIS*** + 2 -132.4360306190 -0.000002835724 0.00075934 0.00001581 0.0006407 0.0000 + 3 -132.4362583328 -0.000227713825 0.00017647 0.00000412 0.0002257 0.0000 + 4 -132.4363248443 -0.000066511429 0.00005322 0.00000174 0.0001368 0.0000 + 5 -132.4359534536 0.000371390646 0.00004539 0.00000115 0.0001032 0.0000 + 6 -132.4360597168 -0.000106263205 0.00003413 0.00000077 0.0000783 0.0000 + 7 -132.4360267228 0.000032994072 0.00004576 0.00000105 0.0000619 0.0000 + 8 -132.4360159876 0.000010735103 0.00006464 0.00000151 0.0000425 0.0000 + 9 -132.4360242796 -0.000008291971 0.00003844 0.00000095 0.0000173 0.0000 + 10 -132.4360353980 -0.000011118351 0.00000783 0.00000023 0.0000040 0.0000 + 11 -132.4360387594 -0.000003361403 0.00000506 0.00000012 0.0000016 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -132.43603859 Eh -3603.76782 eV + Last Energy change ... 1.6534e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7955e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.760085 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.010085 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.562832 a.u. -423.486 eV + 1( 2) : -11.240444 a.u. -305.868 eV + 2( 2) : -11.236670 a.u. -305.765 eV + 3( 2) : -1.041300 a.u. -28.335 eV + 4( 2) : -1.023365 a.u. -27.847 eV + 5( 2) : -0.762100 a.u. -20.738 eV + 6( 2) : -0.674535 a.u. -18.355 eV + 7( 2) : -0.619686 a.u. -16.863 eV + 8( 2) : -0.466003 a.u. -12.681 eV + 9( 2) : -0.405494 a.u. -11.034 eV + 10( 2) : -0.405491 a.u. -11.034 eV + 11( 1) : -0.169980 a.u. -4.625 eV alpha= -14.032 beta= 4.781 + 12( 0) : 0.137845 a.u. 3.751 eV + 13( 0) : 0.157975 a.u. 4.299 eV + 14( 0) : 0.176102 a.u. 4.792 eV + 15( 0) : 0.177634 a.u. 4.834 eV + 16( 0) : 0.210259 a.u. 5.721 eV + 17( 0) : 0.218462 a.u. 5.945 eV + 18( 0) : 0.313759 a.u. 8.538 eV + 19( 0) : 0.413631 a.u. 11.255 eV + 20( 0) : 0.431979 a.u. 11.755 eV + 21( 0) : 0.441785 a.u. 12.022 eV + 22( 0) : 0.483105 a.u. 13.146 eV + 23( 0) : 0.507774 a.u. 13.817 eV + 24( 0) : 0.578316 a.u. 15.737 eV + 25( 0) : 0.580865 a.u. 15.806 eV + 26( 0) : 0.589021 a.u. 16.028 eV + 27( 0) : 0.596499 a.u. 16.232 eV + 28( 0) : 0.643291 a.u. 17.505 eV + 29( 0) : 0.681759 a.u. 18.552 eV + 30( 0) : 0.704649 a.u. 19.174 eV + 31( 0) : 0.725816 a.u. 19.750 eV + 32( 0) : 0.762478 a.u. 20.748 eV + 33( 0) : 0.771038 a.u. 20.981 eV + 34( 0) : 0.791316 a.u. 21.533 eV + 35( 0) : 0.801271 a.u. 21.804 eV + 36( 0) : 0.814090 a.u. 22.153 eV + 37( 0) : 0.832974 a.u. 22.666 eV + 38( 0) : 0.886159 a.u. 24.114 eV + 39( 0) : 0.972254 a.u. 26.456 eV + 40( 0) : 0.978834 a.u. 26.635 eV + 41( 0) : 1.072091 a.u. 29.173 eV + 42( 0) : 1.089877 a.u. 29.657 eV + 43( 0) : 1.098863 a.u. 29.902 eV + 44( 0) : 1.115924 a.u. 30.366 eV + 45( 0) : 1.174244 a.u. 31.953 eV + 46( 0) : 1.219531 a.u. 33.185 eV + 47( 0) : 1.224424 a.u. 33.318 eV + 48( 0) : 1.416682 a.u. 38.550 eV + 49( 0) : 1.433219 a.u. 39.000 eV + 50( 0) : 1.458532 a.u. 39.689 eV + 51( 0) : 1.505737 a.u. 40.973 eV + 52( 0) : 1.566316 a.u. 42.622 eV + 53( 0) : 1.566454 a.u. 42.625 eV + 54( 0) : 1.617978 a.u. 44.027 eV + 55( 0) : 1.677739 a.u. 45.654 eV + 56( 0) : 1.700180 a.u. 46.264 eV + 57( 0) : 1.715447 a.u. 46.680 eV + 58( 0) : 1.773491 a.u. 48.259 eV + 59( 0) : 1.782487 a.u. 48.504 eV + 60( 0) : 1.861542 a.u. 50.655 eV + 61( 0) : 2.041862 a.u. 55.562 eV + 62( 0) : 2.330401 a.u. 63.413 eV + 63( 0) : 2.360732 a.u. 64.239 eV + 64( 0) : 2.511523 a.u. 68.342 eV + 65( 0) : 2.588904 a.u. 70.448 eV + 66( 0) : 2.654180 a.u. 72.224 eV + 67( 0) : 2.663489 a.u. 72.477 eV + 68( 0) : 2.715115 a.u. 73.882 eV + 69( 0) : 2.741066 a.u. 74.588 eV + 70( 0) : 2.782091 a.u. 75.705 eV + 71( 0) : 2.792838 a.u. 75.997 eV + 72( 0) : 2.823342 a.u. 76.827 eV + 73( 0) : 2.827686 a.u. 76.945 eV + 74( 0) : 3.019517 a.u. 82.165 eV + 75( 0) : 3.030143 a.u. 82.454 eV + 76( 0) : 3.143057 a.u. 85.527 eV + 77( 0) : 3.202382 a.u. 87.141 eV + 78( 0) : 3.212486 a.u. 87.416 eV + 79( 0) : 3.219925 a.u. 87.619 eV + 80( 0) : 3.227116 a.u. 87.814 eV + 81( 0) : 3.233324 a.u. 87.983 eV + 82( 0) : 3.239045 a.u. 88.139 eV + 83( 0) : 3.247912 a.u. 88.380 eV + 84( 0) : 3.261754 a.u. 88.757 eV + 85( 0) : 3.280639 a.u. 89.271 eV + 86( 0) : 3.289031 a.u. 89.499 eV + 87( 0) : 3.300144 a.u. 89.801 eV + 88( 0) : 3.318002 a.u. 90.287 eV + 89( 0) : 3.373510 a.u. 91.798 eV + 90( 0) : 3.451528 a.u. 93.921 eV + 91( 0) : 3.468137 a.u. 94.373 eV + 92( 0) : 3.483861 a.u. 94.801 eV + 93( 0) : 3.485464 a.u. 94.844 eV + 94( 0) : 3.493148 a.u. 95.053 eV + 95( 0) : 3.545010 a.u. 96.465 eV + 96( 0) : 3.665021 a.u. 99.730 eV + 97( 0) : 3.691658 a.u. 100.455 eV + 98( 0) : 3.765727 a.u. 102.471 eV + 99( 0) : 3.784989 a.u. 102.995 eV + 100( 0) : 3.800484 a.u. 103.416 eV + 101( 0) : 3.849924 a.u. 104.762 eV + 102( 0) : 3.909798 a.u. 106.391 eV + 103( 0) : 3.912421 a.u. 106.462 eV + 104( 0) : 3.943955 a.u. 107.320 eV + 105( 0) : 4.000782 a.u. 108.867 eV + 106( 0) : 4.116562 a.u. 112.017 eV + 107( 0) : 4.165862 a.u. 113.359 eV + 108( 0) : 4.166713 a.u. 113.382 eV + 109( 0) : 4.206803 a.u. 114.473 eV + 110( 0) : 4.231664 a.u. 115.149 eV + 111( 0) : 4.295689 a.u. 116.892 eV + 112( 0) : 4.319071 a.u. 117.528 eV + 113( 0) : 4.380060 a.u. 119.187 eV + 114( 0) : 4.459992 a.u. 121.363 eV + 115( 0) : 4.512528 a.u. 122.792 eV + 116( 0) : 4.514459 a.u. 122.845 eV + 117( 0) : 4.518717 a.u. 122.961 eV + 118( 0) : 4.533907 a.u. 123.374 eV + 119( 0) : 4.624774 a.u. 125.846 eV + 120( 0) : 4.826371 a.u. 131.332 eV + 121( 0) : 4.866110 a.u. 132.414 eV + 122( 0) : 4.905594 a.u. 133.488 eV + 123( 0) : 4.909994 a.u. 133.608 eV + 124( 0) : 5.038112 a.u. 137.094 eV + 125( 0) : 5.057847 a.u. 137.631 eV + 126( 0) : 5.196978 a.u. 141.417 eV + 127( 0) : 5.211138 a.u. 141.802 eV + 128( 0) : 5.595908 a.u. 152.272 eV + 129( 0) : 5.797311 a.u. 157.753 eV + 130( 0) : 5.810895 a.u. 158.123 eV + 131( 0) : 5.815062 a.u. 158.236 eV + 132( 0) : 5.835536 a.u. 158.793 eV + 133( 0) : 5.896252 a.u. 160.445 eV + 134( 0) : 6.022416 a.u. 163.878 eV + 135( 0) : 6.148427 a.u. 167.307 eV + 136( 0) : 6.180602 a.u. 168.183 eV + 137( 0) : 6.269260 a.u. 170.595 eV + 138( 0) : 6.325346 a.u. 172.121 eV + 139( 0) : 6.336889 a.u. 172.436 eV + 140( 0) : 6.394648 a.u. 174.007 eV + 141( 0) : 6.830367 a.u. 185.864 eV + 142( 0) : 7.151006 a.u. 194.589 eV + 143( 0) : 9.577426 a.u. 260.615 eV + 144( 0) : 11.702593 a.u. 318.444 eV + 145( 0) : 16.702754 a.u. 454.505 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.273 sec +Reference energy ... -132.431062684 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 151464 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 20.724 sec +AO-integral generation ... 0.282 sec +Half transformation ... 2.884 sec +K-integral sorting ... 3.342 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 414640 b 0 skpd 0.134 s ( 0.000 ms/b) +: 558060 b 0 skpd 0.052 s ( 0.000 ms/b) +: 322340 b 0 skpd 0.049 s ( 0.000 ms/b) +: 100820 b 0 skpd 0.036 s ( 0.000 ms/b) +: 207320 b 0 skpd 0.036 s ( 0.000 ms/b) +: 221520 b 0 skpd 0.055 s ( 0.000 ms/b) +: 69580 b 0 skpd 0.029 s ( 0.000 ms/b) +: 72420 b 0 skpd 0.028 s ( 0.000 ms/b) +: 41180 b 0 skpd 0.031 s ( 0.001 ms/b) +: 8520 b 0 skpd 0.026 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 1.395 sec +AO-integral generation ... 0.408 sec +Half transformation ... 0.069 sec +J-integral sorting ... 0.896 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.111 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.136 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064423206 +EMP2(bb)= -0.048625614 +EMP2(ab)= -0.386379783 +EMP2(a) = -0.001621614 +EMP2(b) = -0.001584037 + +Initial guess performed in 0.042 sec +E(0) ... -132.431062684 +E(MP2) ... -0.502634254 +Initial E(tot) ... -132.933696938 + ... 0.170869166 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933744449 -0.502681765 -0.000047510 0.022121156 5.84 0.027430381 + *** Turning on DIIS *** + 1 -132.944374547 -0.513311863 -0.010630099 0.007759542 2.81 0.045297042 + 2 -132.957638532 -0.526575848 -0.013263985 0.003783907 2.87 0.050389802 + 3 -132.961029113 -0.529966429 -0.003390581 0.001941840 2.87 0.054997617 + 4 -132.961967691 -0.530905007 -0.000938578 0.000574886 2.93 0.056676938 + 5 -132.962102351 -0.531039667 -0.000134660 0.000178326 2.94 0.057006068 + 6 -132.962129352 -0.531066668 -0.000027001 0.000072529 3.19 0.057011358 + 7 -132.962131349 -0.531068665 -0.000001997 0.000035107 2.96 0.056983812 + 8 -132.962130555 -0.531067871 0.000000794 0.000017606 2.94 0.056970861 + 9 -132.962130266 -0.531067582 0.000000289 0.000008905 3.25 0.056968075 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431062684 +E(CORR) ... -0.531067582 +E(TOT) ... -132.962130266 +Singles norm **1/2 ... 0.056968075 ( 0.031732143, 0.025235932) +T1 diagnostic ... 0.013816788 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.080071 + 11a-> 15a 9b-> 15b 0.060005 + 11a-> 15a 10b-> 14b 0.045703 + 10a-> 25a 10b-> 14b 0.043382 + 10a-> 14a 10b-> 24b 0.043114 + 10a-> 14a 9b-> 15b 0.040504 + 11a-> 15a 9b-> 17b 0.036963 + 11a-> 15a 9b-> 26b 0.034874 + 11a-> 26a 9b-> 15b 0.033260 + 10a-> 25a 10b-> 24b 0.029354 + 7a-> 30a 7b-> 29b 0.028286 + 11a-> 14a 10a-> 15a 0.028266 + 11a-> 15a 10a-> 14a 0.028266 + 11a-> 17a 9b-> 15b 0.028185 + 11a-> 26a 10b-> 14b 0.025444 + 11a-> 15a 9b-> 11b 0.025431 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022582790 + alpha-alpha-alpha ... -0.000528848 ( 2.3%) + alpha-alpha-beta ... -0.011539918 ( 51.1%) + alpha-beta -beta ... -0.010144794 ( 44.9%) + beta -beta -beta ... -0.000369230 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022582790 + +Final correlation energy ... -0.553650372 +E(CCSD) ... -132.962130266 +E(CCSD(T)) ... -132.984713056 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204516616 sqrt= 1.097504722 +W(HF) = 0.830208556 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 63.472 sec + +Fock Matrix Formation ... 0.273 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.184 sec ( 1.9%) +State Vector Update ... 0.076 sec ( 0.1%) +Sigma-vector construction ... 31.327 sec ( 49.4%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.027 sec ( 0.1% of sigma) + (0-ext) ... 0.092 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.041 sec ( 3.3% of sigma) + (4-ext) ... 22.102 sec ( 70.6% of sigma) + ... 1.187 sec ( 3.8% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.086 sec ( 0.3% of sigma) + Fock-dressing ... 2.026 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.107 sec ( 0.3% of sigma) + (ij|ab),(ia|jb)-dressing ... 3.902 sec ( 12.5% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.602 sec ( 12.0% of ALL) + I/O of integral and amplitudes ... 1.207 sec ( 15.9% of (T)) + External N**7 contributions ... 4.341 sec ( 57.1% of (T)) + Internal N**7 contributions ... 0.404 sec ( 5.3% of (T)) + N**6 triples energy contributions ... 1.582 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.984713056272 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000044629 0.000670341 -0.000450561 + 2 C : 0.000118351 -0.000719886 0.000404394 + 3 H : 0.000066970 -0.000008277 0.000049694 + 4 N : 0.000798337 0.000343306 0.000078467 + 5 H : -0.000318535 -0.000202305 -0.000148850 + 6 H : -0.000387821 -0.000093431 0.000074833 + 7 H : -0.000232673 0.000010251 -0.000007978 + +Norm of the cartesian gradient ... 0.001581803 +RMS gradient ... 0.000345178 +MAX gradient ... 0.000798337 + +------- +TIMINGS +------- + +Total numerical gradient time ... 886.761 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.984713056 Eh +Current gradient norm .... 0.001581803 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997726084 +Lowest eigenvalues of augmented Hessian: + -0.000015879 0.000648156 0.001323560 0.001559723 0.021014274 +Length of the computed step .... 0.067552881 +The final length of the internal step .... 0.067552881 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0144023227 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0133212191 RMS(Int)= 0.0144415725 + Iter 1: RMS(Cart)= 0.0003316733 RMS(Int)= 0.0002653518 + Iter 2: RMS(Cart)= 0.0000070845 RMS(Int)= 0.0000085464 + Iter 3: RMS(Cart)= 0.0000005329 RMS(Int)= 0.0000006125 + Iter 4: RMS(Cart)= 0.0000002017 RMS(Int)= 0.0000002651 + Iter 5: RMS(Cart)= 0.0000001017 RMS(Int)= 0.0000001317 + Iter 6: RMS(Cart)= 0.0000000506 RMS(Int)= 0.0000000655 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000413260 0.0000050000 NO + RMS gradient 0.0002571584 0.0001000000 NO + MAX gradient 0.0008570982 0.0003000000 NO + RMS step 0.0144023227 0.0020000000 NO + MAX step 0.0338958433 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0072 Max(Angles) 0.23 + Max(Dihed) 1.94 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2101 -0.000857 0.0010 1.2111 + 2. B(H 2,C 1) 1.0637 -0.000032 0.0001 1.0638 + 3. B(N 3,C 0) 3.1376 0.000109 0.0008 3.1384 + 4. B(H 4,N 3) 1.0264 -0.000048 0.0005 1.0268 + 5. B(H 4,C 0) 3.3200 -0.000139 0.0041 3.3242 + 6. B(H 5,C 0) 3.3273 -0.000124 0.0041 3.3314 + 7. B(H 5,N 3) 1.0264 -0.000044 0.0005 1.0268 + 8. B(H 6,H 4) 2.9606 -0.000016 -0.0071 2.9535 + 9. B(H 6,C 0) 1.0655 0.000064 0.0001 1.0655 + 10. B(H 6,H 5) 2.9660 -0.000036 0.0072 2.9731 + 11. B(H 6,N 3) 2.5657 0.000248 -0.0031 2.5625 + 12. A(C 1,C 0,N 3) 129.37 -0.000580 0.22 129.59 + 13. A(N 3,C 0,H 6) 48.88 0.000091 -0.23 48.65 + 14. L(C 0,C 1,H 2,N 3, 1) 180.78 -0.000150 0.03 180.80 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 0.000013 -0.00 180.00 + 16. A(C 0,N 3,H 5) 91.54 -0.000116 0.19 91.73 + 17. A(H 4,N 3,H 5) 102.60 0.000318 -0.17 102.43 + 18. A(C 0,N 3,H 4) 91.11 -0.000124 0.19 91.30 + 19. D(H 4,N 3,C 0,H 6) 128.81 -0.000115 -1.78 127.03 + 20. D(H 5,N 3,C 0,C 1) 51.30 0.000113 1.66 52.96 + 21. D(H 5,N 3,C 0,H 6) -128.55 0.000197 -1.94 -130.50 + 22. D(H 4,N 3,C 0,C 1) -51.34 -0.000198 1.83 -49.51 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 3 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.191905 -0.192673 0.009785 + C -1.206894 0.879425 -0.553319 + H -1.234468 1.819124 -1.051153 + N 1.173901 -1.655298 1.463446 + H 1.792088 -1.506674 0.657150 + H 1.367219 -0.831310 2.044899 + H -1.134142 -1.151839 0.470291 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.252374 -0.364100 0.018491 + 1 C 6.0000 0 12.011 -2.280699 1.661872 -1.045622 + 2 H 1.0000 0 1.008 -2.332807 3.437647 -1.986391 + 3 N 7.0000 0 14.007 2.218352 -3.128060 2.765511 + 4 H 1.0000 0 1.008 3.386555 -2.847201 1.241834 + 5 H 1.0000 0 1.008 2.583669 -1.570949 3.864299 + 6 H 1.0000 0 1.008 -2.143218 -2.176660 0.888722 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211076498439 0.00000000 0.00000000 + H 2 1 0 1.063782651445 179.19752996 0.00000000 + N 1 2 3 3.138381354418 129.58761753 179.83247965 + H 4 1 2 1.026818163162 91.29889060 310.48651903 + H 4 1 2 1.026847207092 91.73201194 52.96019762 + H 1 2 3 1.065551586775 176.83673609 124.63330111 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288602909277 0.00000000 0.00000000 + H 2 1 0 2.010257877248 179.19752996 0.00000000 + N 1 2 3 5.930681263654 129.58761753 179.83247965 + H 4 1 2 1.940405117711 91.29889060 310.48651903 + H 4 1 2 1.940460002785 91.73201194 52.96019762 + H 1 2 3 2.013600680569 176.83673609 124.63330111 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1422 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4556 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 393 shell pairs + la=1 lb=1: 146 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 157 shell pairs + la=2 lb=2: 51 shell pairs + la=3 lb=0: 71 shell pairs + la=3 lb=1: 49 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 51.059679070436 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.294e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4355902534 0.000000000000 0.00042872 0.00001683 0.0093140 0.7000 + 1 -132.4356365738 -0.000046320438 0.00043502 0.00001549 0.0075229 0.7000 + ***Turning on DIIS*** + 2 -132.4356748235 -0.000038249692 0.00115678 0.00004049 0.0059403 0.0000 + 3 -132.4361702969 -0.000495473457 0.00027677 0.00001022 0.0017417 0.0000 + 4 -132.4355508965 0.000619400468 0.00028503 0.00000699 0.0004492 0.0000 + 5 -132.4358441063 -0.000293209830 0.00010212 0.00000299 0.0002264 0.0000 + 6 -132.4357917065 0.000052399852 0.00006693 0.00000162 0.0001660 0.0000 + 7 -132.4357021480 0.000089558490 0.00006856 0.00000159 0.0001239 0.0000 + 8 -132.4358213155 -0.000119167530 0.00005821 0.00000139 0.0000847 0.0000 + 9 -132.4357642111 0.000057104353 0.00005086 0.00000118 0.0000541 0.0000 + 10 -132.4357866985 -0.000022487385 0.00005393 0.00000116 0.0000329 0.0000 + 11 -132.4357806524 0.000006046138 0.00003513 0.00000074 0.0000187 0.0000 + 12 -132.4357971492 -0.000016496768 0.00000932 0.00000019 0.0000055 0.0000 + 13 -132.4357986508 -0.000001501660 0.00000113 0.00000003 0.0000015 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -132.43579802 Eh -3603.76128 eV + Last Energy change ... 6.3160e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.2068e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.760088 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.010088 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.563097 a.u. -423.493 eV + 1( 2) : -11.240663 a.u. -305.874 eV + 2( 2) : -11.236929 a.u. -305.772 eV + 3( 2) : -1.041310 a.u. -28.335 eV + 4( 2) : -1.023019 a.u. -27.838 eV + 5( 2) : -0.762114 a.u. -20.738 eV + 6( 2) : -0.674335 a.u. -18.350 eV + 7( 2) : -0.619218 a.u. -16.850 eV + 8( 2) : -0.466379 a.u. -12.691 eV + 9( 2) : -0.405188 a.u. -11.026 eV + 10( 2) : -0.405175 a.u. -11.025 eV + 11( 1) : -0.170107 a.u. -4.629 eV alpha= -14.036 beta= 4.778 + 12( 0) : 0.137707 a.u. 3.747 eV + 13( 0) : 0.157988 a.u. 4.299 eV + 14( 0) : 0.175594 a.u. 4.778 eV + 15( 0) : 0.177617 a.u. 4.833 eV + 16( 0) : 0.210135 a.u. 5.718 eV + 17( 0) : 0.218973 a.u. 5.959 eV + 18( 0) : 0.314013 a.u. 8.545 eV + 19( 0) : 0.412790 a.u. 11.233 eV + 20( 0) : 0.431778 a.u. 11.749 eV + 21( 0) : 0.442021 a.u. 12.028 eV + 22( 0) : 0.482818 a.u. 13.138 eV + 23( 0) : 0.507905 a.u. 13.821 eV + 24( 0) : 0.578730 a.u. 15.748 eV + 25( 0) : 0.580735 a.u. 15.803 eV + 26( 0) : 0.588824 a.u. 16.023 eV + 27( 0) : 0.596556 a.u. 16.233 eV + 28( 0) : 0.644013 a.u. 17.524 eV + 29( 0) : 0.681776 a.u. 18.552 eV + 30( 0) : 0.704183 a.u. 19.162 eV + 31( 0) : 0.725749 a.u. 19.749 eV + 32( 0) : 0.761595 a.u. 20.724 eV + 33( 0) : 0.771173 a.u. 20.985 eV + 34( 0) : 0.789644 a.u. 21.487 eV + 35( 0) : 0.799929 a.u. 21.767 eV + 36( 0) : 0.814236 a.u. 22.156 eV + 37( 0) : 0.832930 a.u. 22.665 eV + 38( 0) : 0.886891 a.u. 24.134 eV + 39( 0) : 0.971277 a.u. 26.430 eV + 40( 0) : 0.978417 a.u. 26.624 eV + 41( 0) : 1.069549 a.u. 29.104 eV + 42( 0) : 1.089995 a.u. 29.660 eV + 43( 0) : 1.100727 a.u. 29.952 eV + 44( 0) : 1.116964 a.u. 30.394 eV + 45( 0) : 1.174475 a.u. 31.959 eV + 46( 0) : 1.219564 a.u. 33.186 eV + 47( 0) : 1.225008 a.u. 33.334 eV + 48( 0) : 1.416428 a.u. 38.543 eV + 49( 0) : 1.432461 a.u. 38.979 eV + 50( 0) : 1.457646 a.u. 39.665 eV + 51( 0) : 1.505575 a.u. 40.969 eV + 52( 0) : 1.565164 a.u. 42.590 eV + 53( 0) : 1.566936 a.u. 42.638 eV + 54( 0) : 1.617542 a.u. 44.016 eV + 55( 0) : 1.677089 a.u. 45.636 eV + 56( 0) : 1.700819 a.u. 46.282 eV + 57( 0) : 1.715541 a.u. 46.682 eV + 58( 0) : 1.773823 a.u. 48.268 eV + 59( 0) : 1.782436 a.u. 48.503 eV + 60( 0) : 1.860660 a.u. 50.631 eV + 61( 0) : 2.040981 a.u. 55.538 eV + 62( 0) : 2.330952 a.u. 63.428 eV + 63( 0) : 2.360789 a.u. 64.240 eV + 64( 0) : 2.511599 a.u. 68.344 eV + 65( 0) : 2.587977 a.u. 70.422 eV + 66( 0) : 2.654103 a.u. 72.222 eV + 67( 0) : 2.658351 a.u. 72.337 eV + 68( 0) : 2.713939 a.u. 73.850 eV + 69( 0) : 2.738929 a.u. 74.530 eV + 70( 0) : 2.782186 a.u. 75.707 eV + 71( 0) : 2.792880 a.u. 75.998 eV + 72( 0) : 2.823514 a.u. 76.832 eV + 73( 0) : 2.827746 a.u. 76.947 eV + 74( 0) : 3.019469 a.u. 82.164 eV + 75( 0) : 3.030244 a.u. 82.457 eV + 76( 0) : 3.141775 a.u. 85.492 eV + 77( 0) : 3.200411 a.u. 87.088 eV + 78( 0) : 3.211188 a.u. 87.381 eV + 79( 0) : 3.219638 a.u. 87.611 eV + 80( 0) : 3.225564 a.u. 87.772 eV + 81( 0) : 3.232815 a.u. 87.969 eV + 82( 0) : 3.239074 a.u. 88.140 eV + 83( 0) : 3.246809 a.u. 88.350 eV + 84( 0) : 3.262977 a.u. 88.790 eV + 85( 0) : 3.279790 a.u. 89.248 eV + 86( 0) : 3.289092 a.u. 89.501 eV + 87( 0) : 3.302115 a.u. 89.855 eV + 88( 0) : 3.319684 a.u. 90.333 eV + 89( 0) : 3.372158 a.u. 91.761 eV + 90( 0) : 3.452184 a.u. 93.939 eV + 91( 0) : 3.467372 a.u. 94.352 eV + 92( 0) : 3.479321 a.u. 94.677 eV + 93( 0) : 3.489278 a.u. 94.948 eV + 94( 0) : 3.498250 a.u. 95.192 eV + 95( 0) : 3.544782 a.u. 96.458 eV + 96( 0) : 3.663476 a.u. 99.688 eV + 97( 0) : 3.692482 a.u. 100.478 eV + 98( 0) : 3.765205 a.u. 102.456 eV + 99( 0) : 3.783825 a.u. 102.963 eV + 100( 0) : 3.800040 a.u. 103.404 eV + 101( 0) : 3.849041 a.u. 104.738 eV + 102( 0) : 3.909040 a.u. 106.370 eV + 103( 0) : 3.912302 a.u. 106.459 eV + 104( 0) : 3.943829 a.u. 107.317 eV + 105( 0) : 4.001123 a.u. 108.876 eV + 106( 0) : 4.116409 a.u. 112.013 eV + 107( 0) : 4.165733 a.u. 113.355 eV + 108( 0) : 4.166447 a.u. 113.375 eV + 109( 0) : 4.206097 a.u. 114.454 eV + 110( 0) : 4.231086 a.u. 115.134 eV + 111( 0) : 4.295023 a.u. 116.874 eV + 112( 0) : 4.318295 a.u. 117.507 eV + 113( 0) : 4.379475 a.u. 119.172 eV + 114( 0) : 4.459247 a.u. 121.342 eV + 115( 0) : 4.509336 a.u. 122.705 eV + 116( 0) : 4.513019 a.u. 122.805 eV + 117( 0) : 4.516345 a.u. 122.896 eV + 118( 0) : 4.533620 a.u. 123.366 eV + 119( 0) : 4.625682 a.u. 125.871 eV + 120( 0) : 4.825389 a.u. 131.306 eV + 121( 0) : 4.864996 a.u. 132.383 eV + 122( 0) : 4.906902 a.u. 133.524 eV + 123( 0) : 4.910342 a.u. 133.617 eV + 124( 0) : 5.037791 a.u. 137.085 eV + 125( 0) : 5.058915 a.u. 137.660 eV + 126( 0) : 5.197327 a.u. 141.426 eV + 127( 0) : 5.210475 a.u. 141.784 eV + 128( 0) : 5.595030 a.u. 152.248 eV + 129( 0) : 5.793499 a.u. 157.649 eV + 130( 0) : 5.807159 a.u. 158.021 eV + 131( 0) : 5.812603 a.u. 158.169 eV + 132( 0) : 5.833732 a.u. 158.744 eV + 133( 0) : 5.893562 a.u. 160.372 eV + 134( 0) : 6.020703 a.u. 163.832 eV + 135( 0) : 6.141690 a.u. 167.124 eV + 136( 0) : 6.179875 a.u. 168.163 eV + 137( 0) : 6.267109 a.u. 170.537 eV + 138( 0) : 6.322266 a.u. 172.038 eV + 139( 0) : 6.333151 a.u. 172.334 eV + 140( 0) : 6.394519 a.u. 174.004 eV + 141( 0) : 6.825422 a.u. 185.729 eV + 142( 0) : 7.151166 a.u. 194.593 eV + 143( 0) : 9.577329 a.u. 260.612 eV + 144( 0) : 11.690946 a.u. 318.127 eV + 145( 0) : 16.670662 a.u. 453.632 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.267 sec +Reference energy ... -132.430821016 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 151266 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.661 sec +AO-integral generation ... 0.281 sec +Half transformation ... 1.678 sec +K-integral sorting ... 4.804 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 414348 b 0 skpd 0.056 s ( 0.000 ms/b) +: 557667 b 0 skpd 0.060 s ( 0.000 ms/b) +: 320694 b 0 skpd 0.054 s ( 0.000 ms/b) +: 100749 b 0 skpd 0.036 s ( 0.000 ms/b) +: 207174 b 0 skpd 0.036 s ( 0.000 ms/b) +: 221364 b 0 skpd 0.055 s ( 0.000 ms/b) +: 69531 b 0 skpd 0.029 s ( 0.000 ms/b) +: 72369 b 0 skpd 0.028 s ( 0.000 ms/b) +: 41151 b 0 skpd 0.033 s ( 0.001 ms/b) +: 8514 b 0 skpd 0.026 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.680 sec +AO-integral generation ... 0.345 sec +Half transformation ... 0.069 sec +J-integral sorting ... 0.243 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.103 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.129 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064446723 +EMP2(bb)= -0.048649613 +EMP2(ab)= -0.386515079 +EMP2(a) = -0.001621885 +EMP2(b) = -0.001584206 + +Initial guess performed in 0.042 sec +E(0) ... -132.430821016 +E(MP2) ... -0.502817505 +Initial E(tot) ... -132.933638521 + ... 0.171079041 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933686036 -0.502865020 -0.000047515 0.022141686 4.74 0.027433986 + *** Turning on DIIS *** + 1 -132.944254053 -0.513433037 -0.010568016 0.007459127 2.83 0.045358631 + 2 -132.957536018 -0.526715002 -0.013281965 0.003637662 2.89 0.050455887 + 3 -132.960936238 -0.530115222 -0.003400220 0.001865220 2.86 0.055081585 + 4 -132.961879148 -0.531058132 -0.000942910 0.000551230 2.88 0.056768780 + 5 -132.962014671 -0.531193655 -0.000135523 0.000185132 2.89 0.057099595 + 6 -132.962041887 -0.531220871 -0.000027216 0.000075236 2.93 0.057104838 + 7 -132.962043905 -0.531222889 -0.000002018 0.000036451 2.93 0.057077127 + 8 -132.962043112 -0.531222096 0.000000793 0.000018303 3.00 0.057064095 + 9 -132.962042820 -0.531221804 0.000000292 0.000009017 2.88 0.057061250 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.430821016 +E(CORR) ... -0.531221804 +E(TOT) ... -132.962042820 +Singles norm **1/2 ... 0.057061250 ( 0.031781295, 0.025279955) +T1 diagnostic ... 0.013839386 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.076610 + 11a-> 15a 9b-> 15b 0.058813 + 11a-> 15a 10b-> 14b 0.043467 + 10a-> 25a 10b-> 14b 0.042425 + 10a-> 14a 10b-> 24b 0.040973 + 10a-> 14a 9b-> 15b 0.038389 + 11a-> 15a 9b-> 17b 0.035730 + 11a-> 15a 9b-> 26b 0.034070 + 11a-> 26a 9b-> 15b 0.033204 + 10a-> 25a 10b-> 24b 0.028637 + 11a-> 15a 10a-> 14a 0.028229 + 11a-> 14a 10a-> 15a 0.028229 + 11a-> 17a 9b-> 15b 0.027933 + 7a-> 30a 7b-> 29b 0.025960 + 10b-> 15b 9b-> 14b 0.025331 + 10b-> 14b 9b-> 15b 0.025331 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022615758 + alpha-alpha-alpha ... -0.000529166 ( 2.3%) + alpha-alpha-beta ... -0.011556431 ( 51.1%) + alpha-beta -beta ... -0.010160633 ( 44.9%) + beta -beta -beta ... -0.000369528 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022615758 + +Final correlation energy ... -0.553837562 +E(CCSD) ... -132.962042820 +E(CCSD(T)) ... -132.984658578 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204764691 sqrt= 1.097617734 +W(HF) = 0.830037606 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 53.238 sec + +Fock Matrix Formation ... 0.267 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.202 sec ( 2.3%) +State Vector Update ... 0.078 sec ( 0.1%) +Sigma-vector construction ... 29.558 sec ( 55.5%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.028 sec ( 0.1% of sigma) + (0-ext) ... 0.096 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.032 sec ( 3.5% of sigma) + (4-ext) ... 20.371 sec ( 68.9% of sigma) + ... 1.133 sec ( 3.8% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.087 sec ( 0.3% of sigma) + Fock-dressing ... 2.003 sec ( 6.8% of sigma) + (ik|jl)-dressing ... 0.109 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 3.928 sec ( 13.3% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.634 sec ( 14.3% of ALL) + I/O of integral and amplitudes ... 1.231 sec ( 16.1% of (T)) + External N**7 contributions ... 4.363 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.398 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.576 sec ( 20.6% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.984658578087 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000585463 -0.000088679 0.002247079 + 2 C : 0.000152063 0.000811753 -0.000539899 + 3 H : 0.000205099 -0.000206500 -0.000460898 + 4 N : 0.000328932 -0.000188622 0.000214512 + 5 H : -0.000100563 0.000023907 -0.000260366 + 6 H : -0.000148780 0.000230950 0.000074956 + 7 H : 0.000148712 -0.000582808 -0.001275385 + +Norm of the cartesian gradient ... 0.003001405 +RMS gradient ... 0.000654960 +MAX gradient ... 0.002247079 + +------- +TIMINGS +------- + +Total numerical gradient time ... 950.609 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.984658578 Eh +Current gradient norm .... 0.003001405 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997458380 +Lowest eigenvalues of augmented Hessian: + -0.000132996 0.000675921 0.001388006 0.014774790 0.021537313 +Length of the computed step .... 0.071433081 +The final length of the internal step .... 0.071433081 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0152295840 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0130162123 RMS(Int)= 0.0152535789 + Iter 1: RMS(Cart)= 0.0003107593 RMS(Int)= 0.0002472454 + Iter 2: RMS(Cart)= 0.0000065473 RMS(Int)= 0.0000074393 + Iter 3: RMS(Cart)= 0.0000005803 RMS(Int)= 0.0000007396 + Iter 4: RMS(Cart)= 0.0000002614 RMS(Int)= 0.0000003441 + Iter 5: RMS(Cart)= 0.0000001307 RMS(Int)= 0.0000001706 + Iter 6: RMS(Cart)= 0.0000000648 RMS(Int)= 0.0000000846 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000544782 0.0000050000 NO + RMS gradient 0.0005122545 0.0001000000 NO + MAX gradient 0.0010507306 0.0003000000 NO + RMS step 0.0152295840 0.0020000000 NO + MAX step 0.0321460579 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0132 Max(Angles) 0.33 + Max(Dihed) 1.84 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2111 0.000997 0.0009 1.2120 + 2. B(H 2,C 1) 1.0638 0.000028 0.0001 1.0639 + 3. B(N 3,C 0) 3.1384 0.000091 -0.0073 3.1311 + 4. B(H 4,N 3) 1.0268 0.000258 0.0004 1.0272 + 5. B(H 4,C 0) 3.3241 0.000015 -0.0022 3.3220 + 6. B(H 5,C 0) 3.3315 -0.000300 -0.0021 3.3293 + 7. B(H 5,N 3) 1.0268 0.000155 0.0004 1.0272 + 8. B(H 6,H 4) 2.9536 -0.000218 0.0000 2.9536 + 9. B(H 6,C 0) 1.0656 0.000063 0.0000 1.0656 + 10. B(H 6,H 5) 2.9730 0.000266 -0.0132 2.9598 + 11. B(H 6,N 3) 2.5626 0.000193 -0.0120 2.5506 + 12. A(C 1,C 0,N 3) 129.59 -0.000619 0.33 129.92 + 13. A(N 3,C 0,H 6) 48.66 0.000071 -0.29 48.36 + 14. L(C 0,C 1,H 2,N 3, 1) 180.80 -0.000147 0.04 180.84 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 -0.000319 0.00 180.00 + 16. A(C 0,N 3,H 5) 91.73 -0.000240 0.28 92.01 + 17. A(H 4,N 3,H 5) 102.42 0.000095 -0.23 102.20 + 18. A(C 0,N 3,H 4) 91.30 -0.000086 0.27 91.57 + 19. D(H 4,N 3,C 0,H 6) 127.03 -0.000993 1.81 128.84 + 20. D(H 5,N 3,C 0,C 1) 52.96 0.001051 -1.84 51.12 + 21. D(H 5,N 3,C 0,H 6) -130.50 -0.000907 1.60 -128.90 + 22. D(H 4,N 3,C 0,C 1) -49.51 0.000965 -1.63 -51.14 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 4 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.182645 -0.200726 -0.007418 + C -1.206735 0.879322 -0.556773 + H -1.242894 1.825099 -1.042608 + N 1.168135 -1.654672 1.463536 + H 1.794302 -1.514637 0.661362 + H 1.366233 -0.828128 2.040344 + H -1.130598 -1.145503 0.482658 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.234874 -0.379316 -0.014018 + 1 C 6.0000 0 12.011 -2.280398 1.661677 -1.052149 + 2 H 1.0000 0 1.008 -2.348728 3.448937 -1.970244 + 3 N 7.0000 0 14.007 2.207454 -3.126876 2.765681 + 4 H 1.0000 0 1.008 3.390738 -2.862249 1.249793 + 5 H 1.0000 0 1.008 2.581807 -1.564936 3.855691 + 6 H 1.0000 0 1.008 -2.136521 -2.164687 0.912091 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211970977584 0.00000000 0.00000000 + H 2 1 0 1.063878427123 179.15933174 0.00000000 + N 1 2 3 3.131106090935 129.91687655 179.93085301 + H 4 1 2 1.027218309836 91.57527096 308.85471191 + H 4 1 2 1.027192619510 92.00265832 51.11963161 + H 1 2 3 1.065592187962 178.27766901 179.54870295 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.290293229895 0.00000000 0.00000000 + H 2 1 0 2.010438867049 179.15933174 0.00000000 + N 1 2 3 5.916933008119 129.91687655 179.93085301 + H 4 1 2 1.941161285340 91.57527096 308.85471191 + H 4 1 2 1.941112737660 92.00265832 51.11963161 + H 1 2 3 2.013677405694 178.27766901 179.54870295 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1422 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4558 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 393 shell pairs + la=1 lb=1: 146 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 157 shell pairs + la=2 lb=2: 51 shell pairs + la=3 lb=0: 71 shell pairs + la=3 lb=1: 49 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 51.070638483617 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.279e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4355079959 0.000000000000 0.00043861 0.00001603 0.0079652 0.7000 + 1 -132.4355527153 -0.000044719425 0.00043327 0.00001455 0.0064343 0.7000 + ***Turning on DIIS*** + 2 -132.4355897154 -0.000037000095 0.00113648 0.00003782 0.0050803 0.0000 + 3 -132.4359461040 -0.000356388648 0.00024973 0.00000978 0.0014868 0.0000 + 4 -132.4355258215 0.000420282555 0.00029812 0.00000729 0.0004886 0.0000 + 5 -132.4357626031 -0.000236781615 0.00013440 0.00000352 0.0003079 0.0000 + 6 -132.4356011076 0.000161495475 0.00013454 0.00000277 0.0001951 0.0000 + 7 -132.4356983361 -0.000097228472 0.00013521 0.00000276 0.0001343 0.0000 + 8 -132.4356904943 0.000007841825 0.00009528 0.00000204 0.0000915 0.0000 + 9 -132.4356613267 0.000029167585 0.00006475 0.00000146 0.0000596 0.0000 + 10 -132.4357040959 -0.000042769188 0.00004884 0.00000116 0.0000361 0.0000 + 11 -132.4356973640 0.000006731836 0.00002358 0.00000058 0.0000160 0.0000 + 12 -132.4357110824 -0.000013718375 0.00000532 0.00000013 0.0000050 0.0000 + 13 -132.4357113135 -0.000000231072 0.00000146 0.00000004 0.0000018 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -132.43571287 Eh -3603.75896 eV + Last Energy change ... -1.5591e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.3900e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.760132 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.010132 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.563414 a.u. -423.502 eV + 1( 2) : -11.240772 a.u. -305.877 eV + 2( 2) : -11.237045 a.u. -305.776 eV + 3( 2) : -1.041503 a.u. -28.341 eV + 4( 2) : -1.022567 a.u. -27.825 eV + 5( 2) : -0.762069 a.u. -20.737 eV + 6( 2) : -0.674184 a.u. -18.345 eV + 7( 2) : -0.618756 a.u. -16.837 eV + 8( 2) : -0.466933 a.u. -12.706 eV + 9( 2) : -0.404810 a.u. -11.015 eV + 10( 2) : -0.404805 a.u. -11.015 eV + 11( 1) : -0.170288 a.u. -4.634 eV alpha= -14.042 beta= 4.774 + 12( 0) : 0.137610 a.u. 3.745 eV + 13( 0) : 0.158067 a.u. 4.301 eV + 14( 0) : 0.175864 a.u. 4.786 eV + 15( 0) : 0.177423 a.u. 4.828 eV + 16( 0) : 0.210105 a.u. 5.717 eV + 17( 0) : 0.219429 a.u. 5.971 eV + 18( 0) : 0.313890 a.u. 8.541 eV + 19( 0) : 0.413065 a.u. 11.240 eV + 20( 0) : 0.431785 a.u. 11.749 eV + 21( 0) : 0.442091 a.u. 12.030 eV + 22( 0) : 0.482707 a.u. 13.135 eV + 23( 0) : 0.508138 a.u. 13.827 eV + 24( 0) : 0.579160 a.u. 15.760 eV + 25( 0) : 0.581034 a.u. 15.811 eV + 26( 0) : 0.589160 a.u. 16.032 eV + 27( 0) : 0.596496 a.u. 16.231 eV + 28( 0) : 0.644342 a.u. 17.533 eV + 29( 0) : 0.681861 a.u. 18.554 eV + 30( 0) : 0.703988 a.u. 19.156 eV + 31( 0) : 0.725539 a.u. 19.743 eV + 32( 0) : 0.761821 a.u. 20.730 eV + 33( 0) : 0.771273 a.u. 20.987 eV + 34( 0) : 0.790696 a.u. 21.516 eV + 35( 0) : 0.801034 a.u. 21.797 eV + 36( 0) : 0.814013 a.u. 22.150 eV + 37( 0) : 0.833450 a.u. 22.679 eV + 38( 0) : 0.884981 a.u. 24.082 eV + 39( 0) : 0.971650 a.u. 26.440 eV + 40( 0) : 0.979550 a.u. 26.655 eV + 41( 0) : 1.071916 a.u. 29.168 eV + 42( 0) : 1.088749 a.u. 29.626 eV + 43( 0) : 1.098574 a.u. 29.894 eV + 44( 0) : 1.115654 a.u. 30.358 eV + 45( 0) : 1.175136 a.u. 31.977 eV + 46( 0) : 1.220154 a.u. 33.202 eV + 47( 0) : 1.226596 a.u. 33.377 eV + 48( 0) : 1.416318 a.u. 38.540 eV + 49( 0) : 1.431744 a.u. 38.960 eV + 50( 0) : 1.457625 a.u. 39.664 eV + 51( 0) : 1.506418 a.u. 40.992 eV + 52( 0) : 1.565313 a.u. 42.594 eV + 53( 0) : 1.565786 a.u. 42.607 eV + 54( 0) : 1.617806 a.u. 44.023 eV + 55( 0) : 1.678913 a.u. 45.686 eV + 56( 0) : 1.701654 a.u. 46.304 eV + 57( 0) : 1.716851 a.u. 46.718 eV + 58( 0) : 1.774944 a.u. 48.299 eV + 59( 0) : 1.782827 a.u. 48.513 eV + 60( 0) : 1.859707 a.u. 50.605 eV + 61( 0) : 2.039716 a.u. 55.504 eV + 62( 0) : 2.331042 a.u. 63.431 eV + 63( 0) : 2.361339 a.u. 64.255 eV + 64( 0) : 2.511738 a.u. 68.348 eV + 65( 0) : 2.588137 a.u. 70.427 eV + 66( 0) : 2.654052 a.u. 72.220 eV + 67( 0) : 2.663450 a.u. 72.476 eV + 68( 0) : 2.714622 a.u. 73.869 eV + 69( 0) : 2.740450 a.u. 74.571 eV + 70( 0) : 2.780241 a.u. 75.654 eV + 71( 0) : 2.791182 a.u. 75.952 eV + 72( 0) : 2.823958 a.u. 76.844 eV + 73( 0) : 2.828149 a.u. 76.958 eV + 74( 0) : 3.019143 a.u. 82.155 eV + 75( 0) : 3.029713 a.u. 82.443 eV + 76( 0) : 3.143379 a.u. 85.536 eV + 77( 0) : 3.201965 a.u. 87.130 eV + 78( 0) : 3.213878 a.u. 87.454 eV + 79( 0) : 3.220284 a.u. 87.628 eV + 80( 0) : 3.227446 a.u. 87.823 eV + 81( 0) : 3.232559 a.u. 87.962 eV + 82( 0) : 3.238499 a.u. 88.124 eV + 83( 0) : 3.244416 a.u. 88.285 eV + 84( 0) : 3.260231 a.u. 88.715 eV + 85( 0) : 3.280072 a.u. 89.255 eV + 86( 0) : 3.288504 a.u. 89.485 eV + 87( 0) : 3.300196 a.u. 89.803 eV + 88( 0) : 3.317039 a.u. 90.261 eV + 89( 0) : 3.371917 a.u. 91.755 eV + 90( 0) : 3.451622 a.u. 93.923 eV + 91( 0) : 3.468110 a.u. 94.372 eV + 92( 0) : 3.483163 a.u. 94.782 eV + 93( 0) : 3.484695 a.u. 94.823 eV + 94( 0) : 3.493348 a.u. 95.059 eV + 95( 0) : 3.544673 a.u. 96.455 eV + 96( 0) : 3.663417 a.u. 99.687 eV + 97( 0) : 3.693949 a.u. 100.517 eV + 98( 0) : 3.764784 a.u. 102.445 eV + 99( 0) : 3.782695 a.u. 102.932 eV + 100( 0) : 3.800057 a.u. 103.405 eV + 101( 0) : 3.848350 a.u. 104.719 eV + 102( 0) : 3.908919 a.u. 106.367 eV + 103( 0) : 3.911699 a.u. 106.443 eV + 104( 0) : 3.944576 a.u. 107.337 eV + 105( 0) : 4.002183 a.u. 108.905 eV + 106( 0) : 4.116134 a.u. 112.006 eV + 107( 0) : 4.166235 a.u. 113.369 eV + 108( 0) : 4.167212 a.u. 113.396 eV + 109( 0) : 4.205628 a.u. 114.441 eV + 110( 0) : 4.230413 a.u. 115.115 eV + 111( 0) : 4.295269 a.u. 116.880 eV + 112( 0) : 4.317068 a.u. 117.473 eV + 113( 0) : 4.381230 a.u. 119.219 eV + 114( 0) : 4.458844 a.u. 121.331 eV + 115( 0) : 4.510310 a.u. 122.732 eV + 116( 0) : 4.511108 a.u. 122.753 eV + 117( 0) : 4.516444 a.u. 122.899 eV + 118( 0) : 4.533763 a.u. 123.370 eV + 119( 0) : 4.627493 a.u. 125.920 eV + 120( 0) : 4.824901 a.u. 131.292 eV + 121( 0) : 4.863799 a.u. 132.351 eV + 122( 0) : 4.902771 a.u. 133.411 eV + 123( 0) : 4.908036 a.u. 133.554 eV + 124( 0) : 5.037565 a.u. 137.079 eV + 125( 0) : 5.061260 a.u. 137.724 eV + 126( 0) : 5.198079 a.u. 141.447 eV + 127( 0) : 5.210708 a.u. 141.791 eV + 128( 0) : 5.595504 a.u. 152.261 eV + 129( 0) : 5.789324 a.u. 157.536 eV + 130( 0) : 5.806964 a.u. 158.016 eV + 131( 0) : 5.811659 a.u. 158.143 eV + 132( 0) : 5.832424 a.u. 158.708 eV + 133( 0) : 5.891770 a.u. 160.323 eV + 134( 0) : 6.019358 a.u. 163.795 eV + 135( 0) : 6.146973 a.u. 167.268 eV + 136( 0) : 6.181144 a.u. 168.197 eV + 137( 0) : 6.264731 a.u. 170.472 eV + 138( 0) : 6.324915 a.u. 172.110 eV + 139( 0) : 6.336658 a.u. 172.429 eV + 140( 0) : 6.392431 a.u. 173.947 eV + 141( 0) : 6.821305 a.u. 185.617 eV + 142( 0) : 7.151840 a.u. 194.611 eV + 143( 0) : 9.575184 a.u. 260.554 eV + 144( 0) : 11.681000 a.u. 317.856 eV + 145( 0) : 16.655342 a.u. 453.215 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.274 sec +Reference energy ... -132.430731024 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 151266 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 16.130 sec +AO-integral generation ... 0.281 sec +Half transformation ... 2.041 sec +K-integral sorting ... 3.844 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 414348 b 0 skpd 0.152 s ( 0.000 ms/b) +: 557667 b 0 skpd 0.054 s ( 0.000 ms/b) +: 320694 b 0 skpd 0.052 s ( 0.000 ms/b) +: 100749 b 0 skpd 0.036 s ( 0.000 ms/b) +: 207174 b 0 skpd 0.036 s ( 0.000 ms/b) +: 221364 b 0 skpd 0.055 s ( 0.000 ms/b) +: 69531 b 0 skpd 0.029 s ( 0.000 ms/b) +: 72369 b 0 skpd 0.028 s ( 0.000 ms/b) +: 41151 b 0 skpd 0.031 s ( 0.001 ms/b) +: 8514 b 0 skpd 0.026 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.840 sec +AO-integral generation ... 0.430 sec +Half transformation ... 0.069 sec +J-integral sorting ... 0.321 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.133 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064471586 +EMP2(bb)= -0.048675006 +EMP2(ab)= -0.386622140 +EMP2(a) = -0.001622512 +EMP2(b) = -0.001584756 + +Initial guess performed in 0.042 sec +E(0) ... -132.430731024 +E(MP2) ... -0.502976000 +Initial E(tot) ... -132.933707024 + ... 0.171238612 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933754565 -0.503023541 -0.000047541 0.022176284 5.51 0.027444370 + *** Turning on DIIS *** + 1 -132.944270819 -0.513539794 -0.010516253 0.007801756 2.80 0.045414087 + 2 -132.957565303 -0.526834279 -0.013294484 0.003807334 3.12 0.050517088 + 3 -132.960971997 -0.530240972 -0.003406694 0.001957113 2.86 0.055158490 + 4 -132.961917656 -0.531186632 -0.000945659 0.000580733 2.88 0.056852837 + 5 -132.962053736 -0.531322712 -0.000136080 0.000193342 2.91 0.057185750 + 6 -132.962081128 -0.531350104 -0.000027392 0.000078584 2.94 0.057191461 + 7 -132.962083181 -0.531352156 -0.000002052 0.000037957 2.97 0.057163772 + 8 -132.962082387 -0.531351362 0.000000794 0.000019025 2.96 0.057150756 + 9 -132.962082091 -0.531351067 0.000000295 0.000009759 2.93 0.057147964 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.430731024 +E(CORR) ... -0.531351067 +E(TOT) ... -132.962082091 +Singles norm **1/2 ... 0.057147964 ( 0.031823635, 0.025324329) +T1 diagnostic ... 0.013860417 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.080471 + 11a-> 15a 9b-> 15b 0.060316 + 11a-> 15a 10b-> 14b 0.045899 + 10a-> 25a 10b-> 14b 0.043373 + 10a-> 14a 10b-> 24b 0.043123 + 10a-> 14a 9b-> 15b 0.040691 + 11a-> 15a 9b-> 17b 0.036925 + 11a-> 15a 9b-> 26b 0.034895 + 11a-> 26a 9b-> 15b 0.033165 + 10a-> 25a 10b-> 24b 0.029238 + 11a-> 15a 10a-> 14a 0.028351 + 11a-> 14a 10a-> 15a 0.028351 + 7a-> 30a 7b-> 29b 0.028295 + 11a-> 17a 9b-> 15b 0.028167 + 11a-> 15a 9b-> 11b 0.025666 + 10b-> 15b 9b-> 14b 0.025414 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022643879 + alpha-alpha-alpha ... -0.000529716 ( 2.3%) + alpha-alpha-beta ... -0.011570202 ( 51.1%) + alpha-beta -beta ... -0.010173924 ( 44.9%) + beta -beta -beta ... -0.000370037 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022643879 + +Final correlation energy ... -0.553994946 +E(CCSD) ... -132.962082091 +E(CCSD(T)) ... -132.984725970 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204936602 sqrt= 1.097696043 +W(HF) = 0.829919183 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 57.760 sec + +Fock Matrix Formation ... 0.274 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.195 sec ( 2.1%) +State Vector Update ... 0.072 sec ( 0.1%) +Sigma-vector construction ... 30.610 sec ( 53.0%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.027 sec ( 0.1% of sigma) + (0-ext) ... 0.092 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.035 sec ( 3.4% of sigma) + (4-ext) ... 21.383 sec ( 69.9% of sigma) + ... 1.184 sec ( 3.9% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.085 sec ( 0.3% of sigma) + Fock-dressing ... 2.008 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.108 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 3.915 sec ( 12.8% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.630 sec ( 13.2% of ALL) + I/O of integral and amplitudes ... 1.231 sec ( 16.1% of (T)) + External N**7 contributions ... 4.341 sec ( 56.9% of (T)) + Internal N**7 contributions ... 0.422 sec ( 5.5% of (T)) + N**6 triples energy contributions ... 1.571 sec ( 20.6% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.984725970183 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.000083020 -0.002562439 0.001326305 + 2 C : 0.000088124 0.002444090 -0.001199372 + 3 H : 0.000033386 0.000088717 -0.000039637 + 4 N : -0.000192512 -0.000698872 0.000307425 + 5 H : 0.000150128 0.000344118 -0.000266829 + 6 H : 0.000086005 0.000436045 -0.000065431 + 7 H : -0.000248150 -0.000051660 -0.000062460 + +Norm of the cartesian gradient ... 0.004106649 +RMS gradient ... 0.000896144 +MAX gradient ... 0.002562439 + +------- +TIMINGS +------- + +Total numerical gradient time ... 866.896 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.984725970 Eh +Current gradient norm .... 0.004106649 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999535512 +Lowest eigenvalues of augmented Hessian: + -0.000013041 0.000682627 0.001387955 0.014147093 0.021523964 +Length of the computed step .... 0.030489728 +The final length of the internal step .... 0.030489728 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0065004319 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0059811321 RMS(Int)= 0.0065063291 + Iter 1: RMS(Cart)= 0.0000071492 RMS(Int)= 0.0000107962 + Iter 2: RMS(Cart)= 0.0000000841 RMS(Int)= 0.0000001073 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000673921 0.0000050000 NO + RMS gradient 0.0006285291 0.0001000000 NO + MAX gradient 0.0028164439 0.0003000000 NO + RMS step 0.0065004319 0.0020000000 NO + MAX step 0.0169528794 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0090 Max(Angles) 0.22 + Max(Dihed) 0.18 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2120 0.002816 -0.0012 1.2108 + 2. B(H 2,C 1) 1.0639 0.000096 -0.0001 1.0638 + 3. B(N 3,C 0) 3.1311 0.000060 0.0069 3.1380 + 4. B(H 4,N 3) 1.0272 0.000362 -0.0004 1.0268 + 5. B(H 4,C 0) 3.3220 -0.000159 0.0090 3.3310 + 6. B(H 5,C 0) 3.3292 -0.000159 0.0089 3.3382 + 7. B(H 5,N 3) 1.0272 0.000345 -0.0004 1.0268 + 8. B(H 6,H 4) 2.9535 0.000071 0.0041 2.9577 + 9. B(H 6,C 0) 1.0656 0.000076 -0.0000 1.0656 + 10. B(H 6,H 5) 2.9599 0.000072 0.0031 2.9631 + 11. B(H 6,N 3) 2.5506 0.000112 0.0028 2.5534 + 12. A(C 1,C 0,N 3) 129.92 -0.000493 0.17 130.08 + 13. A(N 3,C 0,H 6) 48.36 0.000046 -0.22 48.14 + 14. L(C 0,C 1,H 2,N 3, 1) 180.84 -0.000074 0.01 180.85 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 -0.000002 0.00 180.00 + 16. A(C 0,N 3,H 5) 92.00 -0.000183 0.15 92.15 + 17. A(H 4,N 3,H 5) 102.20 -0.000215 0.08 102.28 + 18. A(C 0,N 3,H 4) 91.58 -0.000184 0.15 91.73 + 19. D(H 4,N 3,C 0,H 6) 128.84 0.000107 0.08 128.92 + 20. D(H 5,N 3,C 0,C 1) 51.12 -0.000108 -0.05 51.07 + 21. D(H 5,N 3,C 0,H 6) -128.90 -0.000122 0.18 -128.72 + 22. D(H 4,N 3,C 0,C 1) -51.15 0.000121 -0.14 -51.29 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 5 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.183764 -0.197962 -0.010666 + C -1.210479 0.881173 -0.559140 + H -1.249165 1.826875 -1.044657 + N 1.170171 -1.656691 1.465212 + H 1.798425 -1.519275 0.664748 + H 1.369885 -0.832125 2.043584 + H -1.129274 -1.141240 0.482018 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.236990 -0.374093 -0.020156 + 1 C 6.0000 0 12.011 -2.287474 1.665175 -1.056621 + 2 H 1.0000 0 1.008 -2.360580 3.452294 -1.974116 + 3 N 7.0000 0 14.007 2.211303 -3.130692 2.768850 + 4 H 1.0000 0 1.008 3.398531 -2.871014 1.256192 + 5 H 1.0000 0 1.008 2.588707 -1.572488 3.861815 + 6 H 1.0000 0 1.008 -2.134019 -2.156632 0.910882 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.210813005612 0.00000000 0.00000000 + H 2 1 0 1.063756250204 179.14753674 0.00000000 + N 1 2 3 3.138012181176 130.08332561 179.93669940 + H 4 1 2 1.026804981522 91.72563766 308.71260073 + H 4 1 2 1.026795845402 92.15036949 51.07030417 + H 1 2 3 1.065589452444 178.21592202 184.98371558 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288104979997 0.00000000 0.00000000 + H 2 1 0 2.010207986133 179.14753674 0.00000000 + N 1 2 3 5.929983627332 130.08332561 179.93669940 + H 4 1 2 1.940380208022 91.72563766 308.71260073 + H 4 1 2 1.940362943258 92.15036949 51.07030417 + H 1 2 3 2.013672236313 178.21592202 184.98371558 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1422 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4557 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 393 shell pairs + la=1 lb=1: 146 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 157 shell pairs + la=2 lb=2: 51 shell pairs + la=3 lb=0: 71 shell pairs + la=3 lb=1: 49 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 51.050539123476 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.273e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4359094295 0.000000000000 0.00006204 0.00000299 0.0011653 0.7000 + 1 -132.4359110070 -0.000001577529 0.00005344 0.00000253 0.0009404 0.7000 + ***Turning on DIIS*** + 2 -132.4359123079 -0.000001300880 0.00015600 0.00000659 0.0007432 0.0000 + 3 -132.4355894781 0.000322829734 0.00008971 0.00000279 0.0002558 0.0000 + 4 -132.4359163830 -0.000326904889 0.00006628 0.00000158 0.0001792 0.0000 + 5 -132.4359496808 -0.000033297795 0.00007107 0.00000156 0.0001353 0.0000 + 6 -132.4358799318 0.000069749014 0.00006315 0.00000134 0.0000953 0.0000 + 7 -132.4359246096 -0.000044677805 0.00006567 0.00000144 0.0000666 0.0000 + 8 -132.4358879394 0.000036670250 0.00007239 0.00000161 0.0000400 0.0000 + 9 -132.4359027483 -0.000014808963 0.00003309 0.00000076 0.0000126 0.0000 + 10 -132.4359151912 -0.000012442839 0.00000524 0.00000016 0.0000042 0.0000 + 11 -132.4359163562 -0.000001165003 0.00000355 0.00000009 0.0000015 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -132.43591744 Eh -3603.76453 eV + Last Energy change ... -1.0843e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.6780e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.760078 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.010078 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.563388 a.u. -423.501 eV + 1( 2) : -11.240332 a.u. -305.865 eV + 2( 2) : -11.236585 a.u. -305.763 eV + 3( 2) : -1.041685 a.u. -28.346 eV + 4( 2) : -1.022847 a.u. -27.833 eV + 5( 2) : -0.761853 a.u. -20.731 eV + 6( 2) : -0.674162 a.u. -18.345 eV + 7( 2) : -0.619165 a.u. -16.848 eV + 8( 2) : -0.466892 a.u. -12.705 eV + 9( 2) : -0.405003 a.u. -11.021 eV + 10( 2) : -0.404999 a.u. -11.021 eV + 11( 1) : -0.170384 a.u. -4.636 eV alpha= -14.044 beta= 4.771 + 12( 0) : 0.137519 a.u. 3.742 eV + 13( 0) : 0.158189 a.u. 4.305 eV + 14( 0) : 0.176177 a.u. 4.794 eV + 15( 0) : 0.177713 a.u. 4.836 eV + 16( 0) : 0.210079 a.u. 5.717 eV + 17( 0) : 0.219687 a.u. 5.978 eV + 18( 0) : 0.313746 a.u. 8.537 eV + 19( 0) : 0.413631 a.u. 11.255 eV + 20( 0) : 0.431666 a.u. 11.746 eV + 21( 0) : 0.441692 a.u. 12.019 eV + 22( 0) : 0.482786 a.u. 13.137 eV + 23( 0) : 0.507872 a.u. 13.820 eV + 24( 0) : 0.579066 a.u. 15.757 eV + 25( 0) : 0.581350 a.u. 15.819 eV + 26( 0) : 0.588840 a.u. 16.023 eV + 27( 0) : 0.596466 a.u. 16.231 eV + 28( 0) : 0.644913 a.u. 17.549 eV + 29( 0) : 0.682117 a.u. 18.561 eV + 30( 0) : 0.704091 a.u. 19.159 eV + 31( 0) : 0.725558 a.u. 19.743 eV + 32( 0) : 0.762178 a.u. 20.740 eV + 33( 0) : 0.771560 a.u. 20.995 eV + 34( 0) : 0.790559 a.u. 21.512 eV + 35( 0) : 0.801524 a.u. 21.811 eV + 36( 0) : 0.814196 a.u. 22.155 eV + 37( 0) : 0.832915 a.u. 22.665 eV + 38( 0) : 0.885396 a.u. 24.093 eV + 39( 0) : 0.971812 a.u. 26.444 eV + 40( 0) : 0.979280 a.u. 26.648 eV + 41( 0) : 1.072204 a.u. 29.176 eV + 42( 0) : 1.089608 a.u. 29.650 eV + 43( 0) : 1.098797 a.u. 29.900 eV + 44( 0) : 1.115589 a.u. 30.357 eV + 45( 0) : 1.174955 a.u. 31.972 eV + 46( 0) : 1.218814 a.u. 33.166 eV + 47( 0) : 1.225559 a.u. 33.349 eV + 48( 0) : 1.416291 a.u. 38.539 eV + 49( 0) : 1.431852 a.u. 38.963 eV + 50( 0) : 1.458312 a.u. 39.683 eV + 51( 0) : 1.506737 a.u. 41.000 eV + 52( 0) : 1.565468 a.u. 42.599 eV + 53( 0) : 1.565693 a.u. 42.605 eV + 54( 0) : 1.618023 a.u. 44.029 eV + 55( 0) : 1.678793 a.u. 45.682 eV + 56( 0) : 1.701840 a.u. 46.309 eV + 57( 0) : 1.716776 a.u. 46.716 eV + 58( 0) : 1.774586 a.u. 48.289 eV + 59( 0) : 1.782890 a.u. 48.515 eV + 60( 0) : 1.860768 a.u. 50.634 eV + 61( 0) : 2.040857 a.u. 55.535 eV + 62( 0) : 2.330806 a.u. 63.424 eV + 63( 0) : 2.360633 a.u. 64.236 eV + 64( 0) : 2.512284 a.u. 68.363 eV + 65( 0) : 2.587621 a.u. 70.413 eV + 66( 0) : 2.653976 a.u. 72.218 eV + 67( 0) : 2.663947 a.u. 72.490 eV + 68( 0) : 2.715058 a.u. 73.880 eV + 69( 0) : 2.740128 a.u. 74.563 eV + 70( 0) : 2.781663 a.u. 75.693 eV + 71( 0) : 2.792527 a.u. 75.989 eV + 72( 0) : 2.823792 a.u. 76.839 eV + 73( 0) : 2.827843 a.u. 76.950 eV + 74( 0) : 3.019589 a.u. 82.167 eV + 75( 0) : 3.030049 a.u. 82.452 eV + 76( 0) : 3.143367 a.u. 85.535 eV + 77( 0) : 3.201791 a.u. 87.125 eV + 78( 0) : 3.213223 a.u. 87.436 eV + 79( 0) : 3.220084 a.u. 87.623 eV + 80( 0) : 3.227353 a.u. 87.821 eV + 81( 0) : 3.233075 a.u. 87.976 eV + 82( 0) : 3.239159 a.u. 88.142 eV + 83( 0) : 3.244696 a.u. 88.293 eV + 84( 0) : 3.260860 a.u. 88.732 eV + 85( 0) : 3.280721 a.u. 89.273 eV + 86( 0) : 3.288657 a.u. 89.489 eV + 87( 0) : 3.300437 a.u. 89.809 eV + 88( 0) : 3.316855 a.u. 90.256 eV + 89( 0) : 3.372085 a.u. 91.759 eV + 90( 0) : 3.451855 a.u. 93.930 eV + 91( 0) : 3.468678 a.u. 94.388 eV + 92( 0) : 3.483909 a.u. 94.802 eV + 93( 0) : 3.485276 a.u. 94.839 eV + 94( 0) : 3.494097 a.u. 95.079 eV + 95( 0) : 3.544855 a.u. 96.460 eV + 96( 0) : 3.661686 a.u. 99.640 eV + 97( 0) : 3.693632 a.u. 100.509 eV + 98( 0) : 3.765010 a.u. 102.451 eV + 99( 0) : 3.783058 a.u. 102.942 eV + 100( 0) : 3.800376 a.u. 103.413 eV + 101( 0) : 3.848807 a.u. 104.731 eV + 102( 0) : 3.909673 a.u. 106.388 eV + 103( 0) : 3.912413 a.u. 106.462 eV + 104( 0) : 3.945122 a.u. 107.352 eV + 105( 0) : 4.001924 a.u. 108.898 eV + 106( 0) : 4.116212 a.u. 112.008 eV + 107( 0) : 4.166465 a.u. 113.375 eV + 108( 0) : 4.167731 a.u. 113.410 eV + 109( 0) : 4.205749 a.u. 114.444 eV + 110( 0) : 4.230715 a.u. 115.124 eV + 111( 0) : 4.295941 a.u. 116.898 eV + 112( 0) : 4.317225 a.u. 117.478 eV + 113( 0) : 4.381491 a.u. 119.226 eV + 114( 0) : 4.459187 a.u. 121.341 eV + 115( 0) : 4.511869 a.u. 122.774 eV + 116( 0) : 4.513419 a.u. 122.816 eV + 117( 0) : 4.518093 a.u. 122.944 eV + 118( 0) : 4.533864 a.u. 123.373 eV + 119( 0) : 4.627374 a.u. 125.917 eV + 120( 0) : 4.825638 a.u. 131.312 eV + 121( 0) : 4.864659 a.u. 132.374 eV + 122( 0) : 4.904685 a.u. 133.463 eV + 123( 0) : 4.909827 a.u. 133.603 eV + 124( 0) : 5.037664 a.u. 137.082 eV + 125( 0) : 5.060324 a.u. 137.698 eV + 126( 0) : 5.197692 a.u. 141.436 eV + 127( 0) : 5.210990 a.u. 141.798 eV + 128( 0) : 5.596148 a.u. 152.279 eV + 129( 0) : 5.791495 a.u. 157.595 eV + 130( 0) : 5.809512 a.u. 158.085 eV + 131( 0) : 5.814098 a.u. 158.210 eV + 132( 0) : 5.833675 a.u. 158.742 eV + 133( 0) : 5.893418 a.u. 160.368 eV + 134( 0) : 6.020673 a.u. 163.831 eV + 135( 0) : 6.148092 a.u. 167.298 eV + 136( 0) : 6.181725 a.u. 168.213 eV + 137( 0) : 6.265988 a.u. 170.506 eV + 138( 0) : 6.325167 a.u. 172.117 eV + 139( 0) : 6.336751 a.u. 172.432 eV + 140( 0) : 6.394183 a.u. 173.995 eV + 141( 0) : 6.827064 a.u. 185.774 eV + 142( 0) : 7.152225 a.u. 194.622 eV + 143( 0) : 9.575421 a.u. 260.560 eV + 144( 0) : 11.687771 a.u. 318.040 eV + 145( 0) : 16.682305 a.u. 453.949 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.268 sec +Reference energy ... -132.430939062 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 151055 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 14.522 sec +AO-integral generation ... 0.281 sec +Half transformation ... 2.401 sec +K-integral sorting ... 3.243 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 414056 b 0 skpd 0.058 s ( 0.000 ms/b) +: 557274 b 0 skpd 0.052 s ( 0.000 ms/b) +: 319050 b 0 skpd 0.051 s ( 0.000 ms/b) +: 100678 b 0 skpd 0.036 s ( 0.000 ms/b) +: 207028 b 0 skpd 0.036 s ( 0.000 ms/b) +: 221208 b 0 skpd 0.055 s ( 0.000 ms/b) +: 69482 b 0 skpd 0.029 s ( 0.000 ms/b) +: 72318 b 0 skpd 0.028 s ( 0.000 ms/b) +: 41122 b 0 skpd 0.031 s ( 0.001 ms/b) +: 8508 b 0 skpd 0.026 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.757 sec +AO-integral generation ... 0.334 sec +Half transformation ... 0.070 sec +J-integral sorting ... 0.332 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.091 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.127 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064442169 +EMP2(bb)= -0.048645737 +EMP2(ab)= -0.386480231 +EMP2(a) = -0.001622118 +EMP2(b) = -0.001584377 + +Initial guess performed in 0.042 sec +E(0) ... -132.430939062 +E(MP2) ... -0.502774633 +Initial E(tot) ... -132.933713694 + ... 0.171021592 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933761207 -0.502822146 -0.000047513 0.022139856 4.07 0.027437590 + *** Turning on DIIS *** + 1 -132.944348458 -0.513409396 -0.010587251 0.007762224 2.82 0.045350536 + 2 -132.957625486 -0.526686424 -0.013277028 0.003786381 3.21 0.050449455 + 3 -132.961023010 -0.530083949 -0.003397525 0.001944330 2.85 0.055071765 + 4 -132.961964559 -0.531025498 -0.000941549 0.000576033 2.90 0.056757057 + 5 -132.962099774 -0.531160712 -0.000135214 0.000191721 2.90 0.057087137 + 6 -132.962126916 -0.531187855 -0.000027142 0.000077974 2.91 0.057092147 + 7 -132.962128922 -0.531189861 -0.000002006 0.000037632 2.93 0.057064314 + 8 -132.962128127 -0.531189066 0.000000795 0.000018896 2.94 0.057051192 + 9 -132.962127834 -0.531188772 0.000000294 0.000009425 2.92 0.057048285 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.430939062 +E(CORR) ... -0.531188772 +E(TOT) ... -132.962127834 +Singles norm **1/2 ... 0.057048285 ( 0.031770022, 0.025278263) +T1 diagnostic ... 0.013836241 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.080096 + 11a-> 15a 9b-> 15b 0.060256 + 11a-> 15a 10b-> 14b 0.045745 + 10a-> 25a 10b-> 14b 0.043292 + 10a-> 14a 10b-> 24b 0.043027 + 10a-> 14a 9b-> 15b 0.040622 + 11a-> 15a 9b-> 17b 0.036840 + 11a-> 15a 9b-> 26b 0.035104 + 11a-> 26a 9b-> 15b 0.032860 + 10a-> 25a 10b-> 24b 0.029249 + 7a-> 30a 7b-> 29b 0.028343 + 11a-> 15a 10a-> 14a 0.028279 + 11a-> 14a 10a-> 15a 0.028279 + 11a-> 17a 9b-> 15b 0.028194 + 10b-> 15b 9b-> 14b 0.025405 + 10b-> 14b 9b-> 15b 0.025405 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022607975 + alpha-alpha-alpha ... -0.000529136 ( 2.3%) + alpha-alpha-beta ... -0.011552599 ( 51.1%) + alpha-beta -beta ... -0.010156730 ( 44.9%) + beta -beta -beta ... -0.000369510 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022607975 + +Final correlation energy ... -0.553796747 +E(CCSD) ... -132.962127834 +E(CCSD(T)) ... -132.984735809 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204696747 sqrt= 1.097586783 +W(HF) = 0.830084420 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 54.909 sec + +Fock Matrix Formation ... 0.268 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.180 sec ( 2.1%) +State Vector Update ... 0.076 sec ( 0.1%) +Sigma-vector construction ... 29.193 sec ( 53.2%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.028 sec ( 0.1% of sigma) + (0-ext) ... 0.095 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.038 sec ( 3.6% of sigma) + (4-ext) ... 19.996 sec ( 68.5% of sigma) + ... 1.093 sec ( 3.7% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.088 sec ( 0.3% of sigma) + Fock-dressing ... 2.034 sec ( 7.0% of sigma) + (ik|jl)-dressing ... 0.107 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 3.935 sec ( 13.5% of sigma) + Pair energies ... 0.006 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.638 sec ( 13.9% of ALL) + I/O of integral and amplitudes ... 1.213 sec ( 15.9% of (T)) + External N**7 contributions ... 4.387 sec ( 57.4% of (T)) + Internal N**7 contributions ... 0.391 sec ( 5.1% of (T)) + N**6 triples energy contributions ... 1.576 sec ( 20.6% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.984735808687 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.000006487 -0.000605651 0.000165955 + 2 C : 0.000148386 0.000513498 -0.000200817 + 3 H : 0.000029250 0.000036544 0.000025852 + 4 N : 0.000150639 -0.000361822 0.000231511 + 5 H : -0.000049778 0.000232618 -0.000088095 + 6 H : -0.000029193 0.000195823 -0.000154736 + 7 H : -0.000255791 -0.000011010 0.000020330 + +Norm of the cartesian gradient ... 0.001060161 +RMS gradient ... 0.000231346 +MAX gradient ... 0.000605651 + +------- +TIMINGS +------- + +Total numerical gradient time ... 784.523 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.984735809 Eh +Current gradient norm .... 0.001060161 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.996570919 +Lowest eigenvalues of augmented Hessian: + -0.000032686 0.000664682 0.001388172 0.006505136 0.021780107 +Length of the computed step .... 0.083027708 +The final length of the internal step .... 0.083027708 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0177015667 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0236525559 RMS(Int)= 0.0177484000 + Iter 1: RMS(Cart)= 0.0001499902 RMS(Int)= 0.0002129721 + Iter 2: RMS(Cart)= 0.0000018247 RMS(Int)= 0.0000021357 + Iter 3: RMS(Cart)= 0.0000000520 RMS(Int)= 0.0000000704 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000098385 0.0000050000 NO + RMS gradient 0.0001966628 0.0001000000 NO + MAX gradient 0.0005657075 0.0003000000 NO + RMS step 0.0177015667 0.0020000000 NO + MAX step 0.0492807818 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0261 Max(Angles) 1.17 + Max(Dihed) 0.16 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2108 0.000566 -0.0013 1.2095 + 2. B(H 2,C 1) 1.0638 0.000020 -0.0001 1.0636 + 3. B(N 3,C 0) 3.1380 0.000091 0.0116 3.1496 + 4. B(H 4,N 3) 1.0268 0.000099 -0.0003 1.0265 + 5. B(H 4,C 0) 3.3310 -0.000159 0.0261 3.3571 + 6. B(H 5,C 0) 3.3381 -0.000140 0.0260 3.3641 + 7. B(H 5,N 3) 1.0268 0.000102 -0.0002 1.0266 + 8. B(H 6,H 4) 2.9577 0.000044 0.0026 2.9602 + 9. B(H 6,C 0) 1.0656 0.000086 0.0000 1.0656 + 10. B(H 6,H 5) 2.9631 0.000017 0.0012 2.9642 + 11. B(H 6,N 3) 2.5534 0.000168 -0.0089 2.5445 + 12. A(C 1,C 0,N 3) 130.08 -0.000558 1.05 131.13 + 13. A(N 3,C 0,H 6) 48.14 0.000063 -1.17 46.97 + 14. L(C 0,C 1,H 2,N 3, 1) 180.85 -0.000080 0.09 180.94 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 0.000018 0.00 180.00 + 16. A(C 0,N 3,H 5) 92.15 -0.000143 0.89 93.04 + 17. A(H 4,N 3,H 5) 102.28 -0.000137 0.00 102.28 + 18. A(C 0,N 3,H 4) 91.73 -0.000152 0.90 92.62 + 19. D(H 4,N 3,C 0,H 6) 128.92 0.000130 0.09 129.02 + 20. D(H 5,N 3,C 0,C 1) 51.07 -0.000133 -0.09 50.98 + 21. D(H 5,N 3,C 0,H 6) -128.72 -0.000020 0.16 -128.56 + 22. D(H 4,N 3,C 0,C 1) -51.29 0.000016 -0.15 -51.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 6 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.182389 -0.186557 -0.017594 + C -1.224185 0.889653 -0.567962 + H -1.277709 1.833224 -1.055893 + N 1.169196 -1.663609 1.468485 + H 1.811532 -1.536785 0.677863 + H 1.382648 -0.849094 2.055657 + H -1.113295 -1.126078 0.480543 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.234391 -0.352541 -0.033247 + 1 C 6.0000 0 12.011 -2.313375 1.681201 -1.073293 + 2 H 1.0000 0 1.008 -2.414520 3.464290 -1.995349 + 3 N 7.0000 0 14.007 2.209460 -3.143765 2.775035 + 4 H 1.0000 0 1.008 3.423299 -2.904102 1.280976 + 5 H 1.0000 0 1.008 2.612826 -1.604555 3.884629 + 6 H 1.0000 0 1.008 -2.103822 -2.127979 0.908094 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.209496013426 0.00000000 0.00000000 + H 2 1 0 1.063609976923 179.05954598 0.00000000 + N 1 2 3 3.149613322361 131.13118523 179.94962871 + H 4 1 2 1.026529685343 92.62818216 308.55342878 + H 4 1 2 1.026531231539 93.03978931 50.99031828 + H 1 2 3 1.065651887041 178.06752003 189.99500357 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.285616225445 0.00000000 0.00000000 + H 2 1 0 2.009931569691 179.05954598 0.00000000 + N 1 2 3 5.951906607012 131.13118523 179.94962871 + H 4 1 2 1.939859973638 92.62818216 308.55342878 + H 4 1 2 1.939862895526 93.03978931 50.99031828 + H 1 2 3 2.013790220605 178.06752003 189.99500357 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1422 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4550 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 393 shell pairs + la=1 lb=1: 146 shell pairs + la=2 lb=0: 228 shell pairs + la=2 lb=1: 157 shell pairs + la=2 lb=2: 51 shell pairs + la=3 lb=0: 71 shell pairs + la=3 lb=1: 49 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 50.981026869752 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.264e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4359247275 0.000000000000 0.00037695 0.00001478 0.0067429 0.7000 + 1 -132.4359665224 -0.000041794908 0.00032786 0.00001249 0.0054413 0.7000 + ***Turning on DIIS*** + 2 -132.4360020309 -0.000035508498 0.00092104 0.00003200 0.0043004 0.0000 + 3 -132.4355408932 0.000461137703 0.00041888 0.00001193 0.0015936 0.0000 + 4 -132.4365581809 -0.001017287692 0.00038671 0.00000945 0.0012307 0.0000 + 5 -132.4360363810 0.000521799914 0.00046215 0.00001129 0.0009308 0.0000 + 6 -132.4361199945 -0.000083613489 0.00034616 0.00000791 0.0006181 0.0000 + 7 -132.4360944652 0.000025529242 0.00042734 0.00000969 0.0004485 0.0000 + 8 -132.4358701843 0.000224280947 0.00048978 0.00001089 0.0002698 0.0000 + 9 -132.4360900472 -0.000219862909 0.00022268 0.00000494 0.0000825 0.0000 + 10 -132.4361305791 -0.000040531927 0.00003683 0.00000090 0.0000244 0.0000 + 11 -132.4361574039 -0.000026824799 0.00001033 0.00000030 0.0000082 0.0000 + 12 -132.4361552751 0.000002128818 0.00000772 0.00000018 0.0000019 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -132.43615678 Eh -3603.77104 eV + Last Energy change ... -1.5054e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.3080e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759966 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009966 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.563856 a.u. -423.514 eV + 1( 2) : -11.239411 a.u. -305.840 eV + 2( 2) : -11.235657 a.u. -305.738 eV + 3( 2) : -1.042276 a.u. -28.362 eV + 4( 2) : -1.022803 a.u. -27.832 eV + 5( 2) : -0.761209 a.u. -20.714 eV + 6( 2) : -0.673734 a.u. -18.333 eV + 7( 2) : -0.619729 a.u. -16.864 eV + 8( 2) : -0.467438 a.u. -12.720 eV + 9( 2) : -0.404841 a.u. -11.016 eV + 10( 2) : -0.404831 a.u. -11.016 eV + 11( 1) : -0.170938 a.u. -4.651 eV alpha= -14.060 beta= 4.757 + 12( 0) : 0.137046 a.u. 3.729 eV + 13( 0) : 0.158633 a.u. 4.317 eV + 14( 0) : 0.176807 a.u. 4.811 eV + 15( 0) : 0.178328 a.u. 4.853 eV + 16( 0) : 0.209813 a.u. 5.709 eV + 17( 0) : 0.221493 a.u. 6.027 eV + 18( 0) : 0.313513 a.u. 8.531 eV + 19( 0) : 0.414635 a.u. 11.283 eV + 20( 0) : 0.431202 a.u. 11.734 eV + 21( 0) : 0.440937 a.u. 11.998 eV + 22( 0) : 0.482770 a.u. 13.137 eV + 23( 0) : 0.507526 a.u. 13.810 eV + 24( 0) : 0.578911 a.u. 15.753 eV + 25( 0) : 0.582423 a.u. 15.849 eV + 26( 0) : 0.588313 a.u. 16.009 eV + 27( 0) : 0.596397 a.u. 16.229 eV + 28( 0) : 0.647610 a.u. 17.622 eV + 29( 0) : 0.682929 a.u. 18.583 eV + 30( 0) : 0.703709 a.u. 19.149 eV + 31( 0) : 0.725353 a.u. 19.738 eV + 32( 0) : 0.762787 a.u. 20.756 eV + 33( 0) : 0.772502 a.u. 21.021 eV + 34( 0) : 0.789576 a.u. 21.485 eV + 35( 0) : 0.803111 a.u. 21.854 eV + 36( 0) : 0.814586 a.u. 22.166 eV + 37( 0) : 0.831799 a.u. 22.634 eV + 38( 0) : 0.885930 a.u. 24.107 eV + 39( 0) : 0.971455 a.u. 26.435 eV + 40( 0) : 0.979649 a.u. 26.658 eV + 41( 0) : 1.072761 a.u. 29.191 eV + 42( 0) : 1.090911 a.u. 29.685 eV + 43( 0) : 1.099177 a.u. 29.910 eV + 44( 0) : 1.115350 a.u. 30.350 eV + 45( 0) : 1.174895 a.u. 31.971 eV + 46( 0) : 1.215595 a.u. 33.078 eV + 47( 0) : 1.225396 a.u. 33.345 eV + 48( 0) : 1.415660 a.u. 38.522 eV + 49( 0) : 1.430937 a.u. 38.938 eV + 50( 0) : 1.459342 a.u. 39.711 eV + 51( 0) : 1.508066 a.u. 41.037 eV + 52( 0) : 1.564264 a.u. 42.566 eV + 53( 0) : 1.565206 a.u. 42.591 eV + 54( 0) : 1.618495 a.u. 44.041 eV + 55( 0) : 1.679716 a.u. 45.707 eV + 56( 0) : 1.704060 a.u. 46.370 eV + 57( 0) : 1.718071 a.u. 46.751 eV + 58( 0) : 1.774910 a.u. 48.298 eV + 59( 0) : 1.783439 a.u. 48.530 eV + 60( 0) : 1.862703 a.u. 50.687 eV + 61( 0) : 2.041961 a.u. 55.565 eV + 62( 0) : 2.330836 a.u. 63.425 eV + 63( 0) : 2.359402 a.u. 64.203 eV + 64( 0) : 2.513953 a.u. 68.408 eV + 65( 0) : 2.585791 a.u. 70.363 eV + 66( 0) : 2.653589 a.u. 72.208 eV + 67( 0) : 2.665383 a.u. 72.529 eV + 68( 0) : 2.715795 a.u. 73.901 eV + 69( 0) : 2.738745 a.u. 74.525 eV + 70( 0) : 2.783814 a.u. 75.751 eV + 71( 0) : 2.794642 a.u. 76.046 eV + 72( 0) : 2.823962 a.u. 76.844 eV + 73( 0) : 2.827520 a.u. 76.941 eV + 74( 0) : 3.020469 a.u. 82.191 eV + 75( 0) : 3.030553 a.u. 82.466 eV + 76( 0) : 3.143633 a.u. 85.543 eV + 77( 0) : 3.201053 a.u. 87.105 eV + 78( 0) : 3.212780 a.u. 87.424 eV + 79( 0) : 3.219949 a.u. 87.619 eV + 80( 0) : 3.227430 a.u. 87.823 eV + 81( 0) : 3.233577 a.u. 87.990 eV + 82( 0) : 3.240469 a.u. 88.178 eV + 83( 0) : 3.243055 a.u. 88.248 eV + 84( 0) : 3.261081 a.u. 88.739 eV + 85( 0) : 3.282422 a.u. 89.319 eV + 86( 0) : 3.288724 a.u. 89.491 eV + 87( 0) : 3.301186 a.u. 89.830 eV + 88( 0) : 3.315684 a.u. 90.224 eV + 89( 0) : 3.371754 a.u. 91.750 eV + 90( 0) : 3.451826 a.u. 93.929 eV + 91( 0) : 3.469872 a.u. 94.420 eV + 92( 0) : 3.485185 a.u. 94.837 eV + 93( 0) : 3.486129 a.u. 94.862 eV + 94( 0) : 3.496887 a.u. 95.155 eV + 95( 0) : 3.544638 a.u. 96.455 eV + 96( 0) : 3.655481 a.u. 99.471 eV + 97( 0) : 3.693671 a.u. 100.510 eV + 98( 0) : 3.764660 a.u. 102.442 eV + 99( 0) : 3.782229 a.u. 102.920 eV + 100( 0) : 3.801440 a.u. 103.442 eV + 101( 0) : 3.849312 a.u. 104.745 eV + 102( 0) : 3.911027 a.u. 106.424 eV + 103( 0) : 3.913736 a.u. 106.498 eV + 104( 0) : 3.947284 a.u. 107.411 eV + 105( 0) : 4.002129 a.u. 108.903 eV + 106( 0) : 4.115741 a.u. 111.995 eV + 107( 0) : 4.167619 a.u. 113.407 eV + 108( 0) : 4.169967 a.u. 113.471 eV + 109( 0) : 4.205296 a.u. 114.432 eV + 110( 0) : 4.230402 a.u. 115.115 eV + 111( 0) : 4.297526 a.u. 116.942 eV + 112( 0) : 4.315558 a.u. 117.432 eV + 113( 0) : 4.383858 a.u. 119.291 eV + 114( 0) : 4.459100 a.u. 121.338 eV + 115( 0) : 4.513979 a.u. 122.832 eV + 116( 0) : 4.516445 a.u. 122.899 eV + 117( 0) : 4.520469 a.u. 123.008 eV + 118( 0) : 4.533494 a.u. 123.363 eV + 119( 0) : 4.627965 a.u. 125.933 eV + 120( 0) : 4.826242 a.u. 131.329 eV + 121( 0) : 4.865186 a.u. 132.388 eV + 122( 0) : 4.907284 a.u. 133.534 eV + 123( 0) : 4.912954 a.u. 133.688 eV + 124( 0) : 5.037658 a.u. 137.082 eV + 125( 0) : 5.060633 a.u. 137.707 eV + 126( 0) : 5.196870 a.u. 141.414 eV + 127( 0) : 5.211439 a.u. 141.810 eV + 128( 0) : 5.597488 a.u. 152.315 eV + 129( 0) : 5.791613 a.u. 157.598 eV + 130( 0) : 5.812779 a.u. 158.174 eV + 131( 0) : 5.817591 a.u. 158.305 eV + 132( 0) : 5.833905 a.u. 158.749 eV + 133( 0) : 5.894142 a.u. 160.388 eV + 134( 0) : 6.021194 a.u. 163.845 eV + 135( 0) : 6.149690 a.u. 167.342 eV + 136( 0) : 6.182353 a.u. 168.230 eV + 137( 0) : 6.265849 a.u. 170.502 eV + 138( 0) : 6.325467 a.u. 172.125 eV + 139( 0) : 6.336794 a.u. 172.433 eV + 140( 0) : 6.396986 a.u. 174.071 eV + 141( 0) : 6.834166 a.u. 185.967 eV + 142( 0) : 7.152838 a.u. 194.639 eV + 143( 0) : 9.574248 a.u. 260.529 eV + 144( 0) : 11.688733 a.u. 318.067 eV + 145( 0) : 16.710119 a.u. 454.705 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.269 sec +Reference energy ... -132.431180675 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 150330 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 13.409 sec +AO-integral generation ... 0.278 sec +Half transformation ... 1.934 sec +K-integral sorting ... 3.860 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 413180 b 0 skpd 0.058 s ( 0.000 ms/b) +: 556095 b 0 skpd 0.060 s ( 0.000 ms/b) +: 318375 b 0 skpd 0.047 s ( 0.000 ms/b) +: 100465 b 0 skpd 0.035 s ( 0.000 ms/b) +: 205175 b 0 skpd 0.034 s ( 0.000 ms/b) +: 220740 b 0 skpd 0.054 s ( 0.000 ms/b) +: 69335 b 0 skpd 0.032 s ( 0.000 ms/b) +: 69335 b 0 skpd 0.028 s ( 0.000 ms/b) +: 41035 b 0 skpd 0.031 s ( 0.001 ms/b) +: 8490 b 0 skpd 0.026 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.709 sec +AO-integral generation ... 0.338 sec +Half transformation ... 0.070 sec +J-integral sorting ... 0.210 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.087 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.200 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064409280 +EMP2(bb)= -0.048613761 +EMP2(ab)= -0.386323261 +EMP2(a) = -0.001622014 +EMP2(b) = -0.001584175 + +Initial guess performed in 0.046 sec +E(0) ... -132.431180675 +E(MP2) ... -0.502552490 +Initial E(tot) ... -132.933733165 + ... 0.170784711 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933780649 -0.502599973 -0.000047483 0.022092675 3.47 0.027435695 + *** Turning on DIIS *** + 1 -132.944450819 -0.513270144 -0.010670170 0.007688219 2.82 0.045292954 + 2 -132.957709382 -0.526528707 -0.013258563 0.003748543 2.90 0.050390464 + 3 -132.961097273 -0.529916598 -0.003387891 0.001922596 2.86 0.054993173 + 4 -132.962034461 -0.530853786 -0.000937189 0.000568420 2.90 0.056668399 + 5 -132.962168705 -0.530988030 -0.000134244 0.000195348 3.18 0.056994546 + 6 -132.962195553 -0.531014878 -0.000026848 0.000079505 2.94 0.056998124 + 7 -132.962197487 -0.531016812 -0.000001934 0.000038318 2.95 0.056969812 + 8 -132.962196690 -0.531016015 0.000000797 0.000019317 2.95 0.056956382 + 9 -132.962196395 -0.531015720 0.000000295 0.000009043 2.91 0.056953195 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431180675 +E(CORR) ... -0.531015720 +E(TOT) ... -132.962196395 +Singles norm **1/2 ... 0.056953195 ( 0.031709404, 0.025243791) +T1 diagnostic ... 0.013813179 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.079384 + 11a-> 15a 9b-> 15b 0.060413 + 11a-> 15a 10b-> 14b 0.045495 + 10a-> 25a 10b-> 14b 0.043082 + 10a-> 14a 10b-> 24b 0.042725 + 10a-> 14a 9b-> 15b 0.040592 + 11a-> 15a 9b-> 17b 0.036537 + 11a-> 15a 9b-> 26b 0.034508 + 11a-> 26a 9b-> 15b 0.031249 + 10a-> 25a 10b-> 24b 0.029178 + 7a-> 30a 7b-> 29b 0.028452 + 11a-> 17a 9b-> 15b 0.028227 + 11a-> 15a 10a-> 14a 0.028162 + 11a-> 14a 10a-> 15a 0.028162 + 10b-> 14b 9b-> 15b 0.025454 + 10b-> 15b 9b-> 14b 0.025454 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022569044 + alpha-alpha-alpha ... -0.000528423 ( 2.3%) + alpha-alpha-beta ... -0.011533729 ( 51.1%) + alpha-beta -beta ... -0.010138000 ( 44.9%) + beta -beta -beta ... -0.000368892 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022569044 + +Final correlation energy ... -0.553584764 +E(CCSD) ... -132.962196395 +E(CCSD(T)) ... -132.984765439 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204444731 sqrt= 1.097471973 +W(HF) = 0.830258105 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 52.854 sec + +Fock Matrix Formation ... 0.269 sec ( 0.5%) +Initial Guess ... 0.046 sec ( 0.1%) +DIIS Solver ... 1.171 sec ( 2.2%) +State Vector Update ... 0.073 sec ( 0.1%) +Sigma-vector construction ... 28.640 sec ( 54.2%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.028 sec ( 0.1% of sigma) + (0-ext) ... 0.095 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.039 sec ( 3.6% of sigma) + (4-ext) ... 19.428 sec ( 67.8% of sigma) + ... 1.156 sec ( 4.0% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.087 sec ( 0.3% of sigma) + Fock-dressing ... 1.993 sec ( 7.0% of sigma) + (ik|jl)-dressing ... 0.107 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 3.914 sec ( 13.7% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.597 sec ( 14.4% of ALL) + I/O of integral and amplitudes ... 1.208 sec ( 15.9% of (T)) + External N**7 contributions ... 4.339 sec ( 57.1% of (T)) + Internal N**7 contributions ... 0.392 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.595 sec ( 21.0% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.6 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.984765439220 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000137118 0.001645008 -0.001170964 + 2 C : 0.000312388 -0.001710702 0.000974998 + 3 H : -0.000001324 -0.000028919 0.000091993 + 4 N : 0.000273414 -0.000259336 0.000207781 + 5 H : -0.000159934 0.000272557 0.000115222 + 6 H : -0.000021934 0.000049734 -0.000329155 + 7 H : -0.000265492 0.000031657 0.000110124 + +Norm of the cartesian gradient ... 0.002928013 +RMS gradient ... 0.000638945 +MAX gradient ... 0.001710702 + +------- +TIMINGS +------- + +Total numerical gradient time ... 835.220 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.984765439 Eh +Current gradient norm .... 0.002928013 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.898487302 +Lowest eigenvalues of augmented Hessian: + -0.000191791 0.000482224 0.001385994 0.001398035 0.021774739 +Length of the computed step .... 0.488598455 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000192 + iter: 1 x= -0.000399 g= 716.483194 f(x)= 0.148728 + iter: 2 x= -0.000568 g= 304.231397 f(x)= 0.051160 + iter: 3 x= -0.000633 g= 179.094343 f(x)= 0.011812 + iter: 4 x= -0.000640 g= 149.472757 f(x)= 0.001018 + iter: 5 x= -0.000640 g= 146.813559 f(x)= 0.000009 + iter: 6 x= -0.000640 g= 146.789676 f(x)= 0.000000 + iter: 7 x= -0.000640 g= 146.789674 f(x)= 0.000000 +The output lambda is .... -0.000640 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0921684520 RMS(Int)= 0.0641851048 + Iter 1: RMS(Cart)= 0.0026355757 RMS(Int)= 0.0035062667 + Iter 2: RMS(Cart)= 0.0001313286 RMS(Int)= 0.0001614077 + Iter 3: RMS(Cart)= 0.0000082446 RMS(Int)= 0.0000120601 + Iter 4: RMS(Cart)= 0.0000005543 RMS(Int)= 0.0000007664 + Iter 5: RMS(Cart)= 0.0000001198 RMS(Int)= 0.0000001683 + Iter 6: RMS(Cart)= 0.0000000487 RMS(Int)= 0.0000000713 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000296305 0.0000050000 NO + RMS gradient 0.0004739195 0.0001000000 NO + MAX gradient 0.0020440023 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1612279664 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0853 Max(Angles) 4.87 + Max(Dihed) 0.41 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2095 -0.002044 -0.0030 1.2065 + 2. B(H 2,C 1) 1.0636 -0.000068 -0.0004 1.0633 + 3. B(N 3,C 0) 3.1496 0.000115 0.0225 3.1721 + 4. B(H 4,N 3) 1.0265 -0.000116 -0.0005 1.0260 + 5. B(H 4,C 0) 3.3571 -0.000166 0.0853 3.4425 + 6. B(H 5,C 0) 3.3640 -0.000127 0.0844 3.4484 + 7. B(H 5,N 3) 1.0265 -0.000097 -0.0005 1.0260 + 8. B(H 6,H 4) 2.9601 0.000035 -0.0111 2.9490 + 9. B(H 6,C 0) 1.0657 0.000093 0.0002 1.0659 + 10. B(H 6,H 5) 2.9644 -0.000022 -0.0135 2.9508 + 11. B(H 6,N 3) 2.5445 0.000198 -0.0610 2.4836 + 12. A(C 1,C 0,N 3) 131.13 -0.000658 4.55 135.68 + 13. A(N 3,C 0,H 6) 46.97 0.000070 -4.87 42.10 + 14. L(C 0,C 1,H 2,N 3, 1) 180.94 -0.000029 0.36 181.30 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 0.000039 0.00 180.00 + 16. A(C 0,N 3,H 5) 93.04 -0.000111 3.76 96.80 + 17. A(H 4,N 3,H 5) 102.26 -0.000215 -0.04 102.22 + 18. A(C 0,N 3,H 4) 92.63 -0.000129 3.81 96.43 + 19. D(H 4,N 3,C 0,H 6) 129.01 0.000236 0.04 129.05 + 20. D(H 5,N 3,C 0,C 1) 50.99 -0.000242 -0.07 50.92 + 21. D(H 5,N 3,C 0,H 6) -128.55 0.000005 0.39 -128.16 + 22. D(H 4,N 3,C 0,C 1) -51.45 -0.000011 -0.41 -51.86 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 7 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.166942 -0.141325 -0.037973 + C -1.274338 0.920978 -0.599795 + H -1.392059 1.851942 -1.099755 + N 1.155321 -1.683974 1.474571 + H 1.853675 -1.604629 0.726808 + H 1.424588 -0.916651 2.100552 + H -1.034446 -1.065586 0.476692 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.205200 -0.267066 -0.071759 + 1 C 6.0000 0 12.011 -2.408150 1.740396 -1.133449 + 2 H 1.0000 0 1.008 -2.630611 3.499664 -2.078236 + 3 N 7.0000 0 14.007 2.183240 -3.182250 2.786535 + 4 H 1.0000 0 1.008 3.502937 -3.032309 1.373469 + 5 H 1.0000 0 1.008 2.692082 -1.732219 3.969468 + 6 H 1.0000 0 1.008 -1.954820 -2.013666 0.900817 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.206509498823 0.00000000 0.00000000 + H 2 1 0 1.063255997316 178.69873594 0.00000000 + N 1 2 3 3.171822416745 135.68085500 179.98356075 + H 4 1 2 1.026227475954 96.49747615 308.04129252 + H 4 1 2 1.026227567220 96.85348551 51.02299519 + H 1 2 3 1.066158020079 177.62453102 194.98518387 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.279972530751 0.00000000 0.00000000 + H 2 1 0 2.009262645177 178.69873594 0.00000000 + N 1 2 3 5.993875713081 135.68085500 179.98356075 + H 4 1 2 1.939288880659 96.49747615 308.04129252 + H 4 1 2 1.939289053127 96.85348551 51.02299519 + H 1 2 3 2.014746673434 177.62453102 194.98518387 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1416 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4528 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 393 shell pairs + la=1 lb=1: 146 shell pairs + la=2 lb=0: 225 shell pairs + la=2 lb=1: 156 shell pairs + la=2 lb=2: 49 shell pairs + la=3 lb=0: 71 shell pairs + la=3 lb=1: 49 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 50.790801136850 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.233e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4323300816 0.000000000000 0.00168345 0.00006424 0.0294844 0.7000 + 1 -132.4331135034 -0.000783421892 0.00130670 0.00005424 0.0237883 0.7000 + ***Turning on DIIS*** + 2 -132.4337789627 -0.000665459299 0.00366335 0.00013895 0.0187970 0.0000 + 3 -132.4346021164 -0.000823153672 0.00177248 0.00005159 0.0068382 0.0000 + 4 -132.4367867097 -0.002184593250 0.00163654 0.00004116 0.0052738 0.0000 + 5 -132.4360323644 0.000754345265 0.00146080 0.00003415 0.0039784 0.0000 + 6 -132.4362680103 -0.000235645863 0.00122566 0.00002811 0.0030074 0.0000 + 7 -132.4359417921 0.000326218202 0.00153022 0.00003474 0.0023402 0.0000 + 8 -132.4355075956 0.000434196492 0.00195108 0.00004397 0.0016630 0.0000 + 9 -132.4358954934 -0.000387897808 0.00167868 0.00004205 0.0009034 0.0000 + 10 -132.4364047142 -0.000509220841 0.00048079 0.00001304 0.0002378 0.0000 + 11 -132.4366611097 -0.000256395494 0.00007795 0.00000191 0.0000675 0.0000 + 12 -132.4366707613 -0.000009651619 0.00003805 0.00000113 0.0000310 0.0000 + 13 -132.4366667711 0.000003990250 0.00002324 0.00000070 0.0000115 0.0000 + 14 -132.4366634775 0.000003293596 0.00002032 0.00000047 0.0000038 0.0000 + 15 -132.4366619142 0.000001563322 0.00002055 0.00000048 0.0000021 0.0000 + 16 -132.4366640396 -0.000002125408 0.00002028 0.00000047 0.0000014 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + +Total Energy : -132.43666290 Eh -3603.78481 eV + Last Energy change ... 1.1347e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.4135e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759701 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009701 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.566072 a.u. -423.574 eV + 1( 2) : -11.236217 a.u. -305.753 eV + 2( 2) : -11.232460 a.u. -305.651 eV + 3( 2) : -1.044692 a.u. -28.428 eV + 4( 2) : -1.021702 a.u. -27.802 eV + 5( 2) : -0.758680 a.u. -20.645 eV + 6( 2) : -0.671696 a.u. -18.278 eV + 7( 2) : -0.621422 a.u. -16.910 eV + 8( 2) : -0.470099 a.u. -12.792 eV + 9( 2) : -0.403489 a.u. -10.980 eV + 10( 2) : -0.403443 a.u. -10.978 eV + 11( 1) : -0.173272 a.u. -4.715 eV alpha= -14.128 beta= 4.698 + 12( 0) : 0.135286 a.u. 3.681 eV + 13( 0) : 0.160361 a.u. 4.364 eV + 14( 0) : 0.178961 a.u. 4.870 eV + 15( 0) : 0.180467 a.u. 4.911 eV + 16( 0) : 0.208635 a.u. 5.677 eV + 17( 0) : 0.229919 a.u. 6.256 eV + 18( 0) : 0.313299 a.u. 8.525 eV + 19( 0) : 0.417399 a.u. 11.358 eV + 20( 0) : 0.429566 a.u. 11.689 eV + 21( 0) : 0.439279 a.u. 11.953 eV + 22( 0) : 0.482522 a.u. 13.130 eV + 23( 0) : 0.506863 a.u. 13.792 eV + 24( 0) : 0.575977 a.u. 15.673 eV + 25( 0) : 0.586734 a.u. 15.966 eV + 26( 0) : 0.587776 a.u. 15.994 eV + 27( 0) : 0.597842 a.u. 16.268 eV + 28( 0) : 0.658329 a.u. 17.914 eV + 29( 0) : 0.685529 a.u. 18.654 eV + 30( 0) : 0.701561 a.u. 19.090 eV + 31( 0) : 0.725313 a.u. 19.737 eV + 32( 0) : 0.764250 a.u. 20.796 eV + 33( 0) : 0.775643 a.u. 21.106 eV + 34( 0) : 0.786494 a.u. 21.402 eV + 35( 0) : 0.810438 a.u. 22.053 eV + 36( 0) : 0.815236 a.u. 22.184 eV + 37( 0) : 0.830292 a.u. 22.593 eV + 38( 0) : 0.887059 a.u. 24.138 eV + 39( 0) : 0.968922 a.u. 26.366 eV + 40( 0) : 0.984883 a.u. 26.800 eV + 41( 0) : 1.074493 a.u. 29.238 eV + 42( 0) : 1.094286 a.u. 29.777 eV + 43( 0) : 1.100792 a.u. 29.954 eV + 44( 0) : 1.115946 a.u. 30.366 eV + 45( 0) : 1.175738 a.u. 31.993 eV + 46( 0) : 1.205974 a.u. 32.816 eV + 47( 0) : 1.229910 a.u. 33.468 eV + 48( 0) : 1.413997 a.u. 38.477 eV + 49( 0) : 1.426621 a.u. 38.820 eV + 50( 0) : 1.462146 a.u. 39.787 eV + 51( 0) : 1.508750 a.u. 41.055 eV + 52( 0) : 1.558885 a.u. 42.419 eV + 53( 0) : 1.564145 a.u. 42.563 eV + 54( 0) : 1.621067 a.u. 44.111 eV + 55( 0) : 1.685570 a.u. 45.867 eV + 56( 0) : 1.714951 a.u. 46.666 eV + 57( 0) : 1.727469 a.u. 47.007 eV + 58( 0) : 1.777887 a.u. 48.379 eV + 59( 0) : 1.785188 a.u. 48.577 eV + 60( 0) : 1.871104 a.u. 50.915 eV + 61( 0) : 2.044501 a.u. 55.634 eV + 62( 0) : 2.332013 a.u. 63.457 eV + 63( 0) : 2.357226 a.u. 64.143 eV + 64( 0) : 2.518658 a.u. 68.536 eV + 65( 0) : 2.581016 a.u. 70.233 eV + 66( 0) : 2.651992 a.u. 72.164 eV + 67( 0) : 2.671440 a.u. 72.694 eV + 68( 0) : 2.718055 a.u. 73.962 eV + 69( 0) : 2.734114 a.u. 74.399 eV + 70( 0) : 2.790169 a.u. 75.924 eV + 71( 0) : 2.800602 a.u. 76.208 eV + 72( 0) : 2.825286 a.u. 76.880 eV + 73( 0) : 2.827353 a.u. 76.936 eV + 74( 0) : 3.023494 a.u. 82.273 eV + 75( 0) : 3.031801 a.u. 82.500 eV + 76( 0) : 3.144619 a.u. 85.569 eV + 77( 0) : 3.198776 a.u. 87.043 eV + 78( 0) : 3.212673 a.u. 87.421 eV + 79( 0) : 3.219254 a.u. 87.600 eV + 80( 0) : 3.228376 a.u. 87.849 eV + 81( 0) : 3.229996 a.u. 87.893 eV + 82( 0) : 3.240648 a.u. 88.183 eV + 83( 0) : 3.244725 a.u. 88.293 eV + 84( 0) : 3.258892 a.u. 88.679 eV + 85( 0) : 3.287652 a.u. 89.462 eV + 86( 0) : 3.291892 a.u. 89.577 eV + 87( 0) : 3.304042 a.u. 89.908 eV + 88( 0) : 3.312770 a.u. 90.145 eV + 89( 0) : 3.370812 a.u. 91.724 eV + 90( 0) : 3.450736 a.u. 93.899 eV + 91( 0) : 3.473795 a.u. 94.527 eV + 92( 0) : 3.487593 a.u. 94.902 eV + 93( 0) : 3.491632 a.u. 95.012 eV + 94( 0) : 3.509339 a.u. 95.494 eV + 95( 0) : 3.543226 a.u. 96.416 eV + 96( 0) : 3.631263 a.u. 98.812 eV + 97( 0) : 3.694776 a.u. 100.540 eV + 98( 0) : 3.762710 a.u. 102.389 eV + 99( 0) : 3.778025 a.u. 102.805 eV + 100( 0) : 3.805437 a.u. 103.551 eV + 101( 0) : 3.853049 a.u. 104.847 eV + 102( 0) : 3.915394 a.u. 106.543 eV + 103( 0) : 3.917974 a.u. 106.613 eV + 104( 0) : 3.955675 a.u. 107.639 eV + 105( 0) : 4.005785 a.u. 109.003 eV + 106( 0) : 4.113333 a.u. 111.929 eV + 107( 0) : 4.174011 a.u. 113.581 eV + 108( 0) : 4.177966 a.u. 113.688 eV + 109( 0) : 4.203931 a.u. 114.395 eV + 110( 0) : 4.228251 a.u. 115.057 eV + 111( 0) : 4.303978 a.u. 117.117 eV + 112( 0) : 4.307288 a.u. 117.207 eV + 113( 0) : 4.397019 a.u. 119.649 eV + 114( 0) : 4.458214 a.u. 121.314 eV + 115( 0) : 4.519419 a.u. 122.980 eV + 116( 0) : 4.521112 a.u. 123.026 eV + 117( 0) : 4.527735 a.u. 123.206 eV + 118( 0) : 4.533808 a.u. 123.371 eV + 119( 0) : 4.631316 a.u. 126.025 eV + 120( 0) : 4.825858 a.u. 131.318 eV + 121( 0) : 4.869379 a.u. 132.503 eV + 122( 0) : 4.914111 a.u. 133.720 eV + 123( 0) : 4.923283 a.u. 133.969 eV + 124( 0) : 5.037861 a.u. 137.087 eV + 125( 0) : 5.067899 a.u. 137.905 eV + 126( 0) : 5.194505 a.u. 141.350 eV + 127( 0) : 5.212861 a.u. 141.849 eV + 128( 0) : 5.604348 a.u. 152.502 eV + 129( 0) : 5.787012 a.u. 157.473 eV + 130( 0) : 5.820936 a.u. 158.396 eV + 131( 0) : 5.827374 a.u. 158.571 eV + 132( 0) : 5.831416 a.u. 158.681 eV + 133( 0) : 5.893436 a.u. 160.369 eV + 134( 0) : 6.020556 a.u. 163.828 eV + 135( 0) : 6.154414 a.u. 167.470 eV + 136( 0) : 6.184255 a.u. 168.282 eV + 137( 0) : 6.262251 a.u. 170.405 eV + 138( 0) : 6.326225 a.u. 172.145 eV + 139( 0) : 6.337172 a.u. 172.443 eV + 140( 0) : 6.405434 a.u. 174.301 eV + 141( 0) : 6.852355 a.u. 186.462 eV + 142( 0) : 7.154981 a.u. 194.697 eV + 143( 0) : 9.568293 a.u. 260.366 eV + 144( 0) : 11.683372 a.u. 317.921 eV + 145( 0) : 16.770255 a.u. 456.342 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.271 sec +Reference energy ... -132.431687047 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 147007 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 11.739 sec +AO-integral generation ... 0.272 sec +Half transformation ... 1.640 sec +K-integral sorting ... 3.445 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 408800 b 0 skpd 0.052 s ( 0.000 ms/b) +: 541800 b 0 skpd 0.052 s ( 0.000 ms/b) +: 315000 b 0 skpd 0.051 s ( 0.000 ms/b) +: 98000 b 0 skpd 0.036 s ( 0.000 ms/b) +: 197400 b 0 skpd 0.031 s ( 0.000 ms/b) +: 218400 b 0 skpd 0.051 s ( 0.000 ms/b) +: 64400 b 0 skpd 0.028 s ( 0.000 ms/b) +: 68600 b 0 skpd 0.027 s ( 0.000 ms/b) +: 39200 b 0 skpd 0.033 s ( 0.001 ms/b) +: 8400 b 0 skpd 0.026 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.603 sec +AO-integral generation ... 0.319 sec +Half transformation ... 0.070 sec +J-integral sorting ... 0.194 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.142 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.132 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064353770 +EMP2(bb)= -0.048561114 +EMP2(ab)= -0.386008591 +EMP2(a) = -0.001623129 +EMP2(b) = -0.001584753 + +Initial guess performed in 0.048 sec +E(0) ... -132.431687047 +E(MP2) ... -0.502131357 +Initial E(tot) ... -132.933818404 + ... 0.170293060 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933865874 -0.502178827 -0.000047470 0.021961621 3.85 0.027457572 + *** Turning on DIIS *** + 1 -132.944714740 -0.513027693 -0.010848866 0.007454831 2.81 0.045205308 + 2 -132.957933031 -0.526245984 -0.013218292 0.003631359 2.88 0.050309303 + 3 -132.961300286 -0.529613239 -0.003367255 0.001857432 2.86 0.054876627 + 4 -132.962228384 -0.530541337 -0.000928098 0.000546449 2.88 0.056533580 + 5 -132.962360589 -0.530673543 -0.000132206 0.000210350 2.90 0.056851725 + 6 -132.962386833 -0.530699786 -0.000026243 0.000085753 2.94 0.056851913 + 7 -132.962388599 -0.530701552 -0.000001766 0.000041108 2.93 0.056822273 + 8 -132.962387795 -0.530700749 0.000000803 0.000020912 2.94 0.056808011 + 9 -132.962387491 -0.530700444 0.000000305 0.000008737 2.90 0.056804124 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431687047 +E(CORR) ... -0.530700444 +E(TOT) ... -132.962387491 +Singles norm **1/2 ... 0.056804124 ( 0.031571933, 0.025232191) +T1 diagnostic ... 0.013777024 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.077123 + 11a-> 15a 9b-> 15b 0.061445 + 11a-> 15a 10b-> 14b 0.044884 + 10a-> 25a 10b-> 14b 0.041831 + 10a-> 14a 10b-> 24b 0.041524 + 10a-> 14a 9b-> 15b 0.040667 + 11a-> 15a 9b-> 17b 0.035345 + 11a-> 15a 9b-> 26b 0.030285 + 7a-> 30a 7b-> 29b 0.028691 + 10a-> 25a 10b-> 24b 0.028438 + 11a-> 17a 9b-> 15b 0.028141 + 11a-> 14a 10a-> 15a 0.027849 + 11a-> 15a 10a-> 14a 0.027849 + 10b-> 15b 9b-> 14b 0.025688 + 10b-> 14b 9b-> 15b 0.025688 + 11a-> 15a 10b-> 24b 0.024515 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022495811 + alpha-alpha-alpha ... -0.000527285 ( 2.3%) + alpha-alpha-beta ... -0.011498337 ( 51.1%) + alpha-beta -beta ... -0.010102224 ( 44.9%) + beta -beta -beta ... -0.000367966 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022495811 + +Final correlation energy ... -0.553196255 +E(CCSD) ... -132.962387491 +E(CCSD(T)) ... -132.984883302 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.203929939 sqrt= 1.097237412 +W(HF) = 0.830613118 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 51.027 sec + +Fock Matrix Formation ... 0.271 sec ( 0.5%) +Initial Guess ... 0.048 sec ( 0.1%) +DIIS Solver ... 1.196 sec ( 2.3%) +State Vector Update ... 0.073 sec ( 0.1%) +Sigma-vector construction ... 28.624 sec ( 56.1%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.028 sec ( 0.1% of sigma) + (0-ext) ... 0.092 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.037 sec ( 3.6% of sigma) + (4-ext) ... 19.425 sec ( 67.9% of sigma) + ... 1.138 sec ( 4.0% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.086 sec ( 0.3% of sigma) + Fock-dressing ... 2.030 sec ( 7.1% of sigma) + (ik|jl)-dressing ... 0.108 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 3.913 sec ( 13.7% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.580 sec ( 14.9% of ALL) + I/O of integral and amplitudes ... 1.215 sec ( 16.0% of (T)) + External N**7 contributions ... 4.320 sec ( 57.0% of (T)) + Internal N**7 contributions ... 0.394 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.583 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.984883301915 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000934722 0.006890673 -0.004300332 + 2 C : 0.001277088 -0.006798653 0.003832884 + 3 H : -0.000114629 -0.000212262 0.000212418 + 4 N : -0.000097025 -0.000504091 0.000208551 + 5 H : -0.000179319 0.000704495 0.000636036 + 6 H : 0.000296855 -0.000074278 -0.000911383 + 7 H : -0.000248248 -0.000005884 0.000321825 + +Norm of the cartesian gradient ... 0.011481481 +RMS gradient ... 0.002505464 +MAX gradient ... 0.006890673 + +------- +TIMINGS +------- + +Total numerical gradient time ... 875.321 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.984883302 Eh +Current gradient norm .... 0.011481481 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.768638809 +Lowest eigenvalues of augmented Hessian: + -0.000350620 0.000387200 0.000927699 0.001388444 0.021741607 +Length of the computed step .... 0.832228382 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000351 + iter: 1 x= -0.000551 g= 3011.517059 f(x)= 0.602604 + iter: 2 x= -0.000796 g= 1011.121740 f(x)= 0.247906 + iter: 3 x= -0.001029 g= 392.883951 f(x)= 0.091565 + iter: 4 x= -0.001160 g= 198.835217 f(x)= 0.026032 + iter: 5 x= -0.001187 g= 144.020408 f(x)= 0.003847 + iter: 6 x= -0.001187 g= 135.412742 f(x)= 0.000117 + iter: 7 x= -0.001187 g= 135.147016 f(x)= 0.000000 + iter: 8 x= -0.001187 g= 135.146754 f(x)= 0.000000 +The output lambda is .... -0.001187 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0951863145 RMS(Int)= 0.0639229580 + Iter 1: RMS(Cart)= 0.0031032343 RMS(Int)= 0.0039766929 + Iter 2: RMS(Cart)= 0.0001642391 RMS(Int)= 0.0002015019 + Iter 3: RMS(Cart)= 0.0000105592 RMS(Int)= 0.0000151642 + Iter 4: RMS(Cart)= 0.0000007614 RMS(Int)= 0.0000009363 + Iter 5: RMS(Cart)= 0.0000000732 RMS(Int)= 0.0000000951 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001178627 0.0000050000 NO + RMS gradient 0.0017776145 0.0001000000 NO + MAX gradient 0.0081598084 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1495467910 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0791 Max(Angles) 5.05 + Max(Dihed) 0.51 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2065 -0.008160 -0.0016 1.2049 + 2. B(H 2,C 1) 1.0633 -0.000273 -0.0002 1.0630 + 3. B(N 3,C 0) 3.1718 0.000093 0.0134 3.1852 + 4. B(H 4,N 3) 1.0262 -0.000480 -0.0002 1.0260 + 5. B(H 4,C 0) 3.4424 -0.000197 0.0791 3.5216 + 6. B(H 5,C 0) 3.4483 -0.000138 0.0781 3.5263 + 7. B(H 5,N 3) 1.0262 -0.000451 -0.0002 1.0261 + 8. B(H 6,H 4) 2.9486 0.000049 -0.0197 2.9289 + 9. B(H 6,C 0) 1.0662 0.000209 0.0003 1.0665 + 10. B(H 6,H 5) 2.9506 -0.000046 -0.0206 2.9300 + 11. B(H 6,N 3) 2.4846 0.000152 -0.0695 2.4151 + 12. A(C 1,C 0,N 3) 135.68 -0.000918 4.91 140.59 + 13. A(N 3,C 0,H 6) 42.03 0.000099 -5.05 36.98 + 14. L(C 0,C 1,H 2,N 3, 1) 181.30 0.000232 0.35 181.65 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 0.000065 0.00 180.00 + 16. A(C 0,N 3,H 5) 96.85 -0.000024 3.96 100.81 + 17. A(H 4,N 3,H 5) 102.01 -0.000759 -0.08 101.93 + 18. A(C 0,N 3,H 4) 96.50 -0.000052 4.01 100.51 + 19. D(H 4,N 3,C 0,H 6) 128.96 0.000603 -0.38 128.58 + 20. D(H 5,N 3,C 0,C 1) 51.02 -0.000611 0.31 51.33 + 21. D(H 5,N 3,C 0,H 6) -128.06 -0.000181 0.45 -127.61 + 22. D(H 4,N 3,C 0,C 1) -51.96 0.000173 -0.51 -52.47 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 8 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.144871 -0.092986 -0.055469 + C -1.323867 0.950790 -0.630261 + H -1.510829 1.863279 -1.142587 + N 1.139637 -1.698131 1.476847 + H 1.889030 -1.675223 0.775818 + H 1.460668 -0.988224 2.145082 + H -0.943969 -0.998751 0.471671 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.163493 -0.175718 -0.104821 + 1 C 6.0000 0 12.011 -2.501746 1.796733 -1.191021 + 2 H 1.0000 0 1.008 -2.855053 3.521087 -2.159177 + 3 N 7.0000 0 14.007 2.153602 -3.209003 2.790836 + 4 H 1.0000 0 1.008 3.569750 -3.165712 1.466083 + 5 H 1.0000 0 1.008 2.760262 -1.867472 4.053618 + 6 H 1.0000 0 1.008 -1.783844 -1.887366 0.891328 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.204945672204 0.00000000 0.00000000 + H 2 1 0 1.063046629520 178.34662383 0.00000000 + N 1 2 3 3.184880165188 140.59163870 180.00666554 + H 4 1 2 1.026428996221 100.59426541 307.36686203 + H 4 1 2 1.026434469923 100.89416221 51.49465555 + H 1 2 3 1.067074603007 177.33116253 193.67699275 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.277017326718 0.00000000 0.00000000 + H 2 1 0 2.008866997381 178.34662383 0.00000000 + N 1 2 3 6.018551281562 140.59163870 180.00666554 + H 4 1 2 1.939669698773 100.59426541 307.36686203 + H 4 1 2 1.939680042571 100.89416221 51.49465555 + H 1 2 3 2.016478764145 177.33116253 193.67699275 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1402 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4505 + la=0 lb=0: 292 shell pairs + la=1 lb=0: 389 shell pairs + la=1 lb=1: 141 shell pairs + la=2 lb=0: 225 shell pairs + la=2 lb=1: 156 shell pairs + la=2 lb=2: 49 shell pairs + la=3 lb=0: 69 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 29 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 50.631518323153 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.198e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4318554967 0.000000000000 0.00187990 0.00007065 0.0324091 0.7000 + 1 -132.4327789895 -0.000923492769 0.00142766 0.00005963 0.0261435 0.7000 + ***Turning on DIIS*** + 2 -132.4335623817 -0.000783392218 0.00336399 0.00015258 0.0206549 0.0000 + 3 -132.4352789996 -0.001716617936 0.00177466 0.00005561 0.0071495 0.0000 + 4 -132.4363427947 -0.001063795037 0.00162063 0.00004409 0.0055794 0.0000 + 5 -132.4362812889 0.000061505745 0.00142735 0.00003639 0.0042021 0.0000 + 6 -132.4363637976 -0.000082508691 0.00118589 0.00002992 0.0031718 0.0000 + 7 -132.4359521629 0.000411634697 0.00146820 0.00003698 0.0024637 0.0000 + 8 -132.4356037797 0.000348383178 0.00184369 0.00004650 0.0017451 0.0000 + 9 -132.4360190077 -0.000415227951 0.00155880 0.00004382 0.0009514 0.0000 + 10 -132.4366094218 -0.000590414064 0.00045080 0.00001344 0.0002459 0.0000 + 11 -132.4369099784 -0.000300556690 0.00007953 0.00000196 0.0000749 0.0000 + 12 -132.4369178456 -0.000007867128 0.00004026 0.00000117 0.0000373 0.0000 + 13 -132.4369139282 0.000003917346 0.00002262 0.00000071 0.0000126 0.0000 + 14 -132.4369098954 0.000004032867 0.00001966 0.00000046 0.0000042 0.0000 + 15 -132.4369085042 0.000001391150 0.00001956 0.00000046 0.0000020 0.0000 + 16 -132.4369103691 -0.000001864933 0.00001876 0.00000044 0.0000014 0.0000 + 17 -132.4369094469 0.000000922213 0.00002287 0.00000055 0.0000010 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + +Total Energy : -132.43690956 Eh -3603.79152 eV + Last Energy change ... -1.1722e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3759e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759523 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009523 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.568576 a.u. -423.642 eV + 1( 2) : -11.233311 a.u. -305.674 eV + 2( 2) : -11.229545 a.u. -305.571 eV + 3( 2) : -1.047215 a.u. -28.496 eV + 4( 2) : -1.019992 a.u. -27.755 eV + 5( 2) : -0.756148 a.u. -20.576 eV + 6( 2) : -0.669439 a.u. -18.216 eV + 7( 2) : -0.622681 a.u. -16.944 eV + 8( 2) : -0.473138 a.u. -12.875 eV + 9( 2) : -0.401668 a.u. -10.930 eV + 10( 2) : -0.401596 a.u. -10.928 eV + 11( 1) : -0.175773 a.u. -4.783 eV alpha= -14.200 beta= 4.634 + 12( 0) : 0.133590 a.u. 3.635 eV + 13( 0) : 0.162022 a.u. 4.409 eV + 14( 0) : 0.180938 a.u. 4.924 eV + 15( 0) : 0.182382 a.u. 4.963 eV + 16( 0) : 0.207295 a.u. 5.641 eV + 17( 0) : 0.239125 a.u. 6.507 eV + 18( 0) : 0.314018 a.u. 8.545 eV + 19( 0) : 0.418979 a.u. 11.401 eV + 20( 0) : 0.428129 a.u. 11.650 eV + 21( 0) : 0.438577 a.u. 11.934 eV + 22( 0) : 0.482048 a.u. 13.117 eV + 23( 0) : 0.506393 a.u. 13.780 eV + 24( 0) : 0.572575 a.u. 15.581 eV + 25( 0) : 0.586352 a.u. 15.955 eV + 26( 0) : 0.591232 a.u. 16.088 eV + 27( 0) : 0.600688 a.u. 16.346 eV + 28( 0) : 0.667365 a.u. 18.160 eV + 29( 0) : 0.687195 a.u. 18.700 eV + 30( 0) : 0.699229 a.u. 19.027 eV + 31( 0) : 0.728613 a.u. 19.827 eV + 32( 0) : 0.764381 a.u. 20.800 eV + 33( 0) : 0.778485 a.u. 21.184 eV + 34( 0) : 0.785043 a.u. 21.362 eV + 35( 0) : 0.813083 a.u. 22.125 eV + 36( 0) : 0.822371 a.u. 22.378 eV + 37( 0) : 0.831701 a.u. 22.632 eV + 38( 0) : 0.883961 a.u. 24.054 eV + 39( 0) : 0.967065 a.u. 26.315 eV + 40( 0) : 0.992440 a.u. 27.006 eV + 41( 0) : 1.075936 a.u. 29.278 eV + 42( 0) : 1.096600 a.u. 29.840 eV + 43( 0) : 1.102405 a.u. 29.998 eV + 44( 0) : 1.117655 a.u. 30.413 eV + 45( 0) : 1.177558 a.u. 32.043 eV + 46( 0) : 1.198067 a.u. 32.601 eV + 47( 0) : 1.235259 a.u. 33.613 eV + 48( 0) : 1.414308 a.u. 38.485 eV + 49( 0) : 1.421656 a.u. 38.685 eV + 50( 0) : 1.463969 a.u. 39.837 eV + 51( 0) : 1.501026 a.u. 40.845 eV + 52( 0) : 1.555008 a.u. 42.314 eV + 53( 0) : 1.563230 a.u. 42.538 eV + 54( 0) : 1.624896 a.u. 44.216 eV + 55( 0) : 1.694164 a.u. 46.101 eV + 56( 0) : 1.719013 a.u. 46.777 eV + 57( 0) : 1.748568 a.u. 47.581 eV + 58( 0) : 1.782015 a.u. 48.491 eV + 59( 0) : 1.787343 a.u. 48.636 eV + 60( 0) : 1.881709 a.u. 51.204 eV + 61( 0) : 2.046433 a.u. 55.686 eV + 62( 0) : 2.334060 a.u. 63.513 eV + 63( 0) : 2.356974 a.u. 64.137 eV + 64( 0) : 2.519156 a.u. 68.550 eV + 65( 0) : 2.582140 a.u. 70.264 eV + 66( 0) : 2.650549 a.u. 72.125 eV + 67( 0) : 2.676830 a.u. 72.840 eV + 68( 0) : 2.719757 a.u. 74.008 eV + 69( 0) : 2.729662 a.u. 74.278 eV + 70( 0) : 2.795138 a.u. 76.060 eV + 71( 0) : 2.803894 a.u. 76.298 eV + 72( 0) : 2.827045 a.u. 76.928 eV + 73( 0) : 2.828045 a.u. 76.955 eV + 74( 0) : 3.026273 a.u. 82.349 eV + 75( 0) : 3.032391 a.u. 82.516 eV + 76( 0) : 3.145248 a.u. 85.587 eV + 77( 0) : 3.198309 a.u. 87.030 eV + 78( 0) : 3.213716 a.u. 87.450 eV + 79( 0) : 3.215260 a.u. 87.492 eV + 80( 0) : 3.225301 a.u. 87.765 eV + 81( 0) : 3.229882 a.u. 87.890 eV + 82( 0) : 3.240153 a.u. 88.169 eV + 83( 0) : 3.248369 a.u. 88.393 eV + 84( 0) : 3.254688 a.u. 88.565 eV + 85( 0) : 3.287958 a.u. 89.470 eV + 86( 0) : 3.301075 a.u. 89.827 eV + 87( 0) : 3.306718 a.u. 89.980 eV + 88( 0) : 3.312727 a.u. 90.144 eV + 89( 0) : 3.369500 a.u. 91.689 eV + 90( 0) : 3.449434 a.u. 93.864 eV + 91( 0) : 3.477241 a.u. 94.621 eV + 92( 0) : 3.489988 a.u. 94.967 eV + 93( 0) : 3.497184 a.u. 95.163 eV + 94( 0) : 3.521256 a.u. 95.818 eV + 95( 0) : 3.541554 a.u. 96.371 eV + 96( 0) : 3.606185 a.u. 98.129 eV + 97( 0) : 3.696808 a.u. 100.595 eV + 98( 0) : 3.760636 a.u. 102.332 eV + 99( 0) : 3.773282 a.u. 102.676 eV + 100( 0) : 3.805923 a.u. 103.564 eV + 101( 0) : 3.860528 a.u. 105.050 eV + 102( 0) : 3.918668 a.u. 106.632 eV + 103( 0) : 3.921208 a.u. 106.701 eV + 104( 0) : 3.963480 a.u. 107.852 eV + 105( 0) : 4.012404 a.u. 109.183 eV + 106( 0) : 4.111332 a.u. 111.875 eV + 107( 0) : 4.178190 a.u. 113.694 eV + 108( 0) : 4.181851 a.u. 113.794 eV + 109( 0) : 4.205561 a.u. 114.439 eV + 110( 0) : 4.225459 a.u. 114.981 eV + 111( 0) : 4.298833 a.u. 116.977 eV + 112( 0) : 4.311002 a.u. 117.308 eV + 113( 0) : 4.411725 a.u. 120.049 eV + 114( 0) : 4.457223 a.u. 121.287 eV + 115( 0) : 4.519138 a.u. 122.972 eV + 116( 0) : 4.522697 a.u. 123.069 eV + 117( 0) : 4.532025 a.u. 123.323 eV + 118( 0) : 4.538910 a.u. 123.510 eV + 119( 0) : 4.635779 a.u. 126.146 eV + 120( 0) : 4.821904 a.u. 131.211 eV + 121( 0) : 4.879755 a.u. 132.785 eV + 122( 0) : 4.918527 a.u. 133.840 eV + 123( 0) : 4.930946 a.u. 134.178 eV + 124( 0) : 5.037966 a.u. 137.090 eV + 125( 0) : 5.080071 a.u. 138.236 eV + 126( 0) : 5.196549 a.u. 141.405 eV + 127( 0) : 5.212796 a.u. 141.847 eV + 128( 0) : 5.612179 a.u. 152.715 eV + 129( 0) : 5.778296 a.u. 157.235 eV + 130( 0) : 5.824641 a.u. 158.497 eV + 131( 0) : 5.825608 a.u. 158.523 eV + 132( 0) : 5.834878 a.u. 158.775 eV + 133( 0) : 5.888705 a.u. 160.240 eV + 134( 0) : 6.017915 a.u. 163.756 eV + 135( 0) : 6.157895 a.u. 167.565 eV + 136( 0) : 6.186541 a.u. 168.344 eV + 137( 0) : 6.256251 a.u. 170.241 eV + 138( 0) : 6.326858 a.u. 172.163 eV + 139( 0) : 6.338016 a.u. 172.466 eV + 140( 0) : 6.411477 a.u. 174.465 eV + 141( 0) : 6.865307 a.u. 186.815 eV + 142( 0) : 7.157150 a.u. 194.756 eV + 143( 0) : 9.563937 a.u. 260.248 eV + 144( 0) : 11.675254 a.u. 317.700 eV + 145( 0) : 16.798632 a.u. 457.114 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.264 sec +Reference energy ... -132.431928765 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 143824 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 15.023 sec +AO-integral generation ... 0.269 sec +Half transformation ... 1.592 sec +K-integral sorting ... 3.409 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 397495 b 0 skpd 0.057 s ( 0.000 ms/b) +: 529070 b 0 skpd 0.054 s ( 0.000 ms/b) +: 311625 b 0 skpd 0.048 s ( 0.000 ms/b) +: 92795 b 0 skpd 0.035 s ( 0.000 ms/b) +: 193900 b 0 skpd 0.032 s ( 0.000 ms/b) +: 214675 b 0 skpd 0.054 s ( 0.000 ms/b) +: 63710 b 0 skpd 0.027 s ( 0.000 ms/b) +: 67865 b 0 skpd 0.027 s ( 0.000 ms/b) +: 38780 b 0 skpd 0.030 s ( 0.001 ms/b) +: 8310 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.872 sec +AO-integral generation ... 0.321 sec +Half transformation ... 0.070 sec +J-integral sorting ... 0.462 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.085 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064345568 +EMP2(bb)= -0.048554734 +EMP2(ab)= -0.385890795 +EMP2(a) = -0.001624745 +EMP2(b) = -0.001585806 + +Initial guess performed in 0.042 sec +E(0) ... -132.431928765 +E(MP2) ... -0.502001647 +Initial E(tot) ... -132.933930412 + ... 0.170087460 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.933977902 -0.502049136 -0.000047489 0.021856474 5.10 0.027492448 + *** Turning on DIIS *** + 1 -132.944911930 -0.512983165 -0.010934028 0.007265859 2.80 0.045200815 + 2 -132.958110431 -0.526181665 -0.013198501 0.003538224 2.87 0.050317344 + 3 -132.961467961 -0.529539196 -0.003357530 0.001807422 2.89 0.054874146 + 4 -132.962392095 -0.530463330 -0.000924134 0.000530212 3.15 0.056525465 + 5 -132.962523363 -0.530594598 -0.000131268 0.000220860 2.90 0.056839708 + 6 -132.962549322 -0.530620556 -0.000025959 0.000090130 3.08 0.056837537 + 7 -132.962550978 -0.530622213 -0.000001656 0.000043021 2.95 0.056806764 + 8 -132.962550169 -0.530621404 0.000000809 0.000022013 2.93 0.056791834 + 9 -132.962549852 -0.530621087 0.000000317 0.000009458 2.91 0.056787422 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431928765 +E(CORR) ... -0.530621087 +E(TOT) ... -132.962549852 +Singles norm **1/2 ... 0.056787422 ( 0.031494065, 0.025293357) +T1 diagnostic ... 0.013772973 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.075295 + 11a-> 15a 9b-> 15b 0.063211 + 11a-> 15a 10b-> 14b 0.044705 + 10a-> 26a 10b-> 14b 0.041267 + 10a-> 14a 9b-> 15b 0.041073 + 10a-> 14a 10b-> 25b 0.040570 + 11a-> 15a 9b-> 17b 0.034005 + 11a-> 15a 9b-> 26b 0.029621 + 7a-> 30a 7b-> 29b 0.028678 + 10a-> 26a 10b-> 25b 0.028180 + 11a-> 27a 9b-> 15b 0.028059 + 11a-> 17a 9b-> 15b 0.027713 + 11a-> 15a 10a-> 14a 0.027685 + 11a-> 14a 10a-> 15a 0.027685 + 10b-> 15b 9b-> 14b 0.026040 + 10b-> 14b 9b-> 15b 0.026040 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022474460 + alpha-alpha-alpha ... -0.000527191 ( 2.3%) + alpha-alpha-beta ... -0.011488538 ( 51.1%) + alpha-beta -beta ... -0.010090820 ( 44.9%) + beta -beta -beta ... -0.000367912 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022474460 + +Final correlation energy ... -0.553095547 +E(CCSD) ... -132.962549852 +E(CCSD(T)) ... -132.985024312 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.203723835 sqrt= 1.097143489 +W(HF) = 0.830755337 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 56.259 sec + +Fock Matrix Formation ... 0.264 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.190 sec ( 2.1%) +State Vector Update ... 0.077 sec ( 0.1%) +Sigma-vector construction ... 30.326 sec ( 53.9%) + <0|H|D> ... 0.005 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.027 sec ( 0.1% of sigma) + (0-ext) ... 0.091 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.029 sec ( 0.1% of sigma) + (2-ext) ... 1.032 sec ( 3.4% of sigma) + (4-ext) ... 20.982 sec ( 69.2% of sigma) + ... 1.145 sec ( 3.8% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.086 sec ( 0.3% of sigma) + Fock-dressing ... 2.010 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.109 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.067 sec ( 13.4% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.616 sec ( 13.5% of ALL) + I/O of integral and amplitudes ... 1.223 sec ( 16.1% of (T)) + External N**7 contributions ... 4.358 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.402 sec ( 5.3% of (T)) + N**6 triples energy contributions ... 1.563 sec ( 20.5% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.985024312481 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.002071845 0.009800869 -0.006135823 + 2 C : 0.002551241 -0.009397330 0.005531945 + 3 H : -0.000210461 -0.000352554 0.000254490 + 4 N : -0.001220157 -0.001080119 0.000139586 + 5 H : 0.000155821 0.001278407 0.001081354 + 6 H : 0.000924119 0.000034841 -0.001395108 + 7 H : -0.000128718 -0.000284113 0.000523556 + +Norm of the cartesian gradient ... 0.016502367 +RMS gradient ... 0.003601112 +MAX gradient ... 0.009800869 + +------- +TIMINGS +------- + +Total numerical gradient time ... 774.431 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.985024312 Eh +Current gradient norm .... 0.016502367 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.756251454 +Lowest eigenvalues of augmented Hessian: + -0.000496237 0.000376265 0.000761721 0.001388485 0.021475172 +Length of the computed step .... 0.865163407 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000496 + iter: 1 x= -0.000745 g= 2647.337609 f(x)= 0.658508 + iter: 2 x= -0.001056 g= 878.507693 f(x)= 0.273187 + iter: 3 x= -0.001363 g= 334.274568 f(x)= 0.102639 + iter: 4 x= -0.001549 g= 163.444301 f(x)= 0.030391 + iter: 5 x= -0.001593 g= 113.940405 f(x)= 0.004973 + iter: 6 x= -0.001594 g= 105.328144 f(x)= 0.000191 + iter: 7 x= -0.001594 g= 104.989076 f(x)= 0.000000 + iter: 8 x= -0.001594 g= 104.988529 f(x)= 0.000000 +The output lambda is .... -0.001594 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0988111384 RMS(Int)= 0.0633429708 + Iter 1: RMS(Cart)= 0.0038257231 RMS(Int)= 0.0047070870 + Iter 2: RMS(Cart)= 0.0002221594 RMS(Int)= 0.0002611677 + Iter 3: RMS(Cart)= 0.0000163426 RMS(Int)= 0.0000226584 + Iter 4: RMS(Cart)= 0.0000013388 RMS(Int)= 0.0000019176 + Iter 5: RMS(Cart)= 0.0000003019 RMS(Int)= 0.0000004588 + Iter 6: RMS(Cart)= 0.0000000837 RMS(Int)= 0.0000001718 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001410106 0.0000050000 NO + RMS gradient 0.0025300319 0.0001000000 NO + MAX gradient 0.0115533991 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1488664350 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0788 Max(Angles) 5.56 + Max(Dihed) 1.48 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2049 -0.011553 0.0007 1.2056 + 2. B(H 2,C 1) 1.0630 -0.000388 0.0000 1.0631 + 3. B(N 3,C 0) 3.1849 -0.000013 -0.0057 3.1792 + 4. B(H 4,N 3) 1.0264 -0.000564 0.0010 1.0274 + 5. B(H 4,C 0) 3.5212 -0.000196 0.0634 3.5847 + 6. B(H 5,C 0) 3.5260 -0.000147 0.0624 3.5884 + 7. B(H 5,N 3) 1.0264 -0.000534 0.0010 1.0274 + 8. B(H 6,H 4) 2.9285 0.000092 -0.0337 2.8948 + 9. B(H 6,C 0) 1.0671 0.000489 0.0014 1.0685 + 10. B(H 6,H 5) 2.9296 0.000009 -0.0316 2.8981 + 11. B(H 6,N 3) 2.4168 -0.000049 -0.0788 2.3380 + 12. A(C 1,C 0,N 3) 140.59 -0.001099 5.56 146.15 + 13. A(N 3,C 0,H 6) 36.82 0.000165 -5.38 31.44 + 14. L(C 0,C 1,H 2,N 3, 1) 181.65 0.000517 0.34 181.99 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 0.000059 0.00 180.00 + 16. A(C 0,N 3,H 5) 100.89 0.000065 4.36 105.25 + 17. A(H 4,N 3,H 5) 101.59 -0.001495 -0.68 100.91 + 18. A(C 0,N 3,H 4) 100.59 0.000044 4.42 105.01 + 19. D(H 4,N 3,C 0,H 6) 128.42 0.000971 -1.48 126.94 + 20. D(H 5,N 3,C 0,C 1) 51.49 -0.000975 1.45 52.94 + 21. D(H 5,N 3,C 0,H 6) -127.45 -0.000567 0.78 -126.67 + 22. D(H 4,N 3,C 0,C 1) -52.63 0.000563 -0.81 -53.44 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 9 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.110062 -0.040202 -0.066804 + C -1.370556 0.977802 -0.657863 + H -1.634771 1.863049 -1.183824 + N 1.120229 -1.702884 1.472891 + H 1.913790 -1.747496 0.822490 + H 1.486774 -1.063798 2.188649 + H -0.839605 -0.925715 0.465560 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.097713 -0.075971 -0.126241 + 1 C 6.0000 0 12.011 -2.589975 1.847778 -1.243180 + 2 H 1.0000 0 1.008 -3.089270 3.520653 -2.237103 + 3 N 7.0000 0 14.007 2.116925 -3.217985 2.783361 + 4 H 1.0000 0 1.008 3.616539 -3.302289 1.554281 + 5 H 1.0000 0 1.008 2.809595 -2.010288 4.135947 + 6 H 1.0000 0 1.008 -1.586624 -1.749348 0.879781 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.205628159800 0.00000000 0.00000000 + H 2 1 0 1.063065413249 178.00631116 0.00000000 + N 1 2 3 3.179523305737 146.15199572 180.01700852 + H 4 1 2 1.027011014099 104.95421453 306.64121541 + H 4 1 2 1.027178115417 105.21201206 52.85392774 + H 1 2 3 1.068031682272 177.65027828 184.83204744 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.278307041366 0.00000000 0.00000000 + H 2 1 0 2.008902493484 178.00631116 0.00000000 + N 1 2 3 6.008428284262 146.15199572 180.01700852 + H 4 1 2 1.940769553168 104.95421453 306.64121541 + H 4 1 2 1.941085328895 105.21201206 52.85392774 + H 1 2 3 2.018287381845 177.65027828 184.83204744 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1389 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4472 + la=0 lb=0: 288 shell pairs + la=1 lb=0: 383 shell pairs + la=1 lb=1: 141 shell pairs + la=2 lb=0: 225 shell pairs + la=2 lb=1: 155 shell pairs + la=2 lb=2: 49 shell pairs + la=3 lb=0: 68 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 28 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 50.530253883355 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.158e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4306064769 0.000000000000 0.00211365 0.00008001 0.0372259 0.7000 + 1 -132.4317566504 -0.001150173566 0.00160393 0.00006754 0.0300308 0.7000 + ***Turning on DIIS*** + 2 -132.4327305151 -0.000973864700 0.00408921 0.00017271 0.0237261 0.0000 + 3 -132.4357699612 -0.003039446052 0.00185539 0.00006128 0.0078392 0.0000 + 4 -132.4352860543 0.000483906868 0.00150808 0.00004748 0.0060182 0.0000 + 5 -132.4362414773 -0.000955423047 0.00133572 0.00003918 0.0045327 0.0000 + 6 -132.4360340971 0.000207380275 0.00112021 0.00003240 0.0034167 0.0000 + 7 -132.4355990693 0.000435027823 0.00144434 0.00004007 0.0026462 0.0000 + 8 -132.4353439944 0.000255074843 0.00188156 0.00004977 0.0018655 0.0000 + 9 -132.4357949710 -0.000450976557 0.00122120 0.00003284 0.0010234 0.0000 + 10 -132.4362269105 -0.000431939507 0.00103186 0.00002606 0.0006123 0.0000 + 11 -132.4367702616 -0.000543351105 0.00013132 0.00000371 0.0001214 0.0000 + 12 -132.4368250468 -0.000054785194 0.00005199 0.00000164 0.0000579 0.0000 + 13 -132.4368335521 -0.000008505355 0.00002775 0.00000089 0.0000242 0.0000 + 14 -132.4368190006 0.000014551487 0.00001459 0.00000040 0.0000061 0.0000 + 15 -132.4368203982 -0.000001397565 0.00001480 0.00000034 0.0000022 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + +Total Energy : -132.43681790 Eh -3603.78903 eV + Last Energy change ... 2.4994e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4169e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759478 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009478 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.571319 a.u. -423.717 eV + 1( 2) : -11.230820 a.u. -305.606 eV + 2( 2) : -11.227054 a.u. -305.504 eV + 3( 2) : -1.049807 a.u. -28.567 eV + 4( 2) : -1.017352 a.u. -27.684 eV + 5( 2) : -0.753728 a.u. -20.510 eV + 6( 2) : -0.667005 a.u. -18.150 eV + 7( 2) : -0.623793 a.u. -16.974 eV + 8( 2) : -0.476363 a.u. -12.963 eV + 9( 2) : -0.399091 a.u. -10.860 eV + 10( 2) : -0.399003 a.u. -10.857 eV + 11( 1) : -0.178423 a.u. -4.855 eV alpha= -14.276 beta= 4.566 + 12( 0) : 0.131976 a.u. 3.591 eV + 13( 0) : 0.163522 a.u. 4.450 eV + 14( 0) : 0.182628 a.u. 4.970 eV + 15( 0) : 0.183951 a.u. 5.006 eV + 16( 0) : 0.205741 a.u. 5.599 eV + 17( 0) : 0.248877 a.u. 6.772 eV + 18( 0) : 0.316218 a.u. 8.605 eV + 19( 0) : 0.418877 a.u. 11.398 eV + 20( 0) : 0.426724 a.u. 11.612 eV + 21( 0) : 0.439360 a.u. 11.956 eV + 22( 0) : 0.481775 a.u. 13.110 eV + 23( 0) : 0.506737 a.u. 13.789 eV + 24( 0) : 0.570243 a.u. 15.517 eV + 25( 0) : 0.584536 a.u. 15.906 eV + 26( 0) : 0.595698 a.u. 16.210 eV + 27( 0) : 0.603869 a.u. 16.432 eV + 28( 0) : 0.669770 a.u. 18.225 eV + 29( 0) : 0.689983 a.u. 18.775 eV + 30( 0) : 0.696942 a.u. 18.965 eV + 31( 0) : 0.737897 a.u. 20.079 eV + 32( 0) : 0.763790 a.u. 20.784 eV + 33( 0) : 0.781151 a.u. 21.256 eV + 34( 0) : 0.784688 a.u. 21.352 eV + 35( 0) : 0.810935 a.u. 22.067 eV + 36( 0) : 0.834817 a.u. 22.717 eV + 37( 0) : 0.840074 a.u. 22.860 eV + 38( 0) : 0.875838 a.u. 23.833 eV + 39( 0) : 0.966586 a.u. 26.302 eV + 40( 0) : 1.003332 a.u. 27.302 eV + 41( 0) : 1.077204 a.u. 29.312 eV + 42( 0) : 1.096761 a.u. 29.844 eV + 43( 0) : 1.103400 a.u. 30.025 eV + 44( 0) : 1.119858 a.u. 30.473 eV + 45( 0) : 1.180541 a.u. 32.124 eV + 46( 0) : 1.191663 a.u. 32.427 eV + 47( 0) : 1.245058 a.u. 33.880 eV + 48( 0) : 1.416173 a.u. 38.536 eV + 49( 0) : 1.416890 a.u. 38.556 eV + 50( 0) : 1.464664 a.u. 39.856 eV + 51( 0) : 1.487966 a.u. 40.490 eV + 52( 0) : 1.549742 a.u. 42.171 eV + 53( 0) : 1.563289 a.u. 42.539 eV + 54( 0) : 1.628420 a.u. 44.312 eV + 55( 0) : 1.706981 a.u. 46.449 eV + 56( 0) : 1.717054 a.u. 46.723 eV + 57( 0) : 1.769373 a.u. 48.147 eV + 58( 0) : 1.786179 a.u. 48.604 eV + 59( 0) : 1.801950 a.u. 49.034 eV + 60( 0) : 1.896616 a.u. 51.610 eV + 61( 0) : 2.048519 a.u. 55.743 eV + 62( 0) : 2.337309 a.u. 63.601 eV + 63( 0) : 2.358800 a.u. 64.186 eV + 64( 0) : 2.516866 a.u. 68.487 eV + 65( 0) : 2.588023 a.u. 70.424 eV + 66( 0) : 2.649482 a.u. 72.096 eV + 67( 0) : 2.683559 a.u. 73.023 eV + 68( 0) : 2.721773 a.u. 74.063 eV + 69( 0) : 2.727261 a.u. 74.213 eV + 70( 0) : 2.796957 a.u. 76.109 eV + 71( 0) : 2.802729 a.u. 76.266 eV + 72( 0) : 2.829551 a.u. 76.996 eV + 73( 0) : 2.829949 a.u. 77.007 eV + 74( 0) : 3.028750 a.u. 82.416 eV + 75( 0) : 3.031870 a.u. 82.501 eV + 76( 0) : 3.146610 a.u. 85.624 eV + 77( 0) : 3.199121 a.u. 87.052 eV + 78( 0) : 3.209369 a.u. 87.331 eV + 79( 0) : 3.216933 a.u. 87.537 eV + 80( 0) : 3.222086 a.u. 87.677 eV + 81( 0) : 3.232304 a.u. 87.955 eV + 82( 0) : 3.236460 a.u. 88.069 eV + 83( 0) : 3.250728 a.u. 88.457 eV + 84( 0) : 3.252848 a.u. 88.514 eV + 85( 0) : 3.285925 a.u. 89.415 eV + 86( 0) : 3.306718 a.u. 89.980 eV + 87( 0) : 3.308873 a.u. 90.039 eV + 88( 0) : 3.315643 a.u. 90.223 eV + 89( 0) : 3.373672 a.u. 91.802 eV + 90( 0) : 3.447625 a.u. 93.815 eV + 91( 0) : 3.481404 a.u. 94.734 eV + 92( 0) : 3.492634 a.u. 95.039 eV + 93( 0) : 3.499272 a.u. 95.220 eV + 94( 0) : 3.530769 a.u. 96.077 eV + 95( 0) : 3.539555 a.u. 96.316 eV + 96( 0) : 3.587219 a.u. 97.613 eV + 97( 0) : 3.698871 a.u. 100.651 eV + 98( 0) : 3.758619 a.u. 102.277 eV + 99( 0) : 3.768613 a.u. 102.549 eV + 100( 0) : 3.803905 a.u. 103.510 eV + 101( 0) : 3.871680 a.u. 105.354 eV + 102( 0) : 3.920379 a.u. 106.679 eV + 103( 0) : 3.923199 a.u. 106.756 eV + 104( 0) : 3.972809 a.u. 108.106 eV + 105( 0) : 4.021630 a.u. 109.434 eV + 106( 0) : 4.109976 a.u. 111.838 eV + 107( 0) : 4.169766 a.u. 113.465 eV + 108( 0) : 4.190451 a.u. 114.028 eV + 109( 0) : 4.211028 a.u. 114.588 eV + 110( 0) : 4.222627 a.u. 114.904 eV + 111( 0) : 4.290522 a.u. 116.751 eV + 112( 0) : 4.318801 a.u. 117.521 eV + 113( 0) : 4.424553 a.u. 120.398 eV + 114( 0) : 4.456241 a.u. 121.260 eV + 115( 0) : 4.513823 a.u. 122.827 eV + 116( 0) : 4.523584 a.u. 123.093 eV + 117( 0) : 4.532383 a.u. 123.332 eV + 118( 0) : 4.549968 a.u. 123.811 eV + 119( 0) : 4.640236 a.u. 126.267 eV + 120( 0) : 4.817413 a.u. 131.088 eV + 121( 0) : 4.896294 a.u. 133.235 eV + 122( 0) : 4.919588 a.u. 133.869 eV + 123( 0) : 4.932220 a.u. 134.213 eV + 124( 0) : 5.037785 a.u. 137.085 eV + 125( 0) : 5.093414 a.u. 138.599 eV + 126( 0) : 5.200137 a.u. 141.503 eV + 127( 0) : 5.221920 a.u. 142.096 eV + 128( 0) : 5.620858 a.u. 152.951 eV + 129( 0) : 5.767051 a.u. 156.929 eV + 130( 0) : 5.814410 a.u. 158.218 eV + 131( 0) : 5.825493 a.u. 158.520 eV + 132( 0) : 5.839305 a.u. 158.896 eV + 133( 0) : 5.880483 a.u. 160.016 eV + 134( 0) : 6.013271 a.u. 163.629 eV + 135( 0) : 6.160133 a.u. 167.626 eV + 136( 0) : 6.189457 a.u. 168.424 eV + 137( 0) : 6.248408 a.u. 170.028 eV + 138( 0) : 6.329964 a.u. 172.247 eV + 139( 0) : 6.342147 a.u. 172.579 eV + 140( 0) : 6.415158 a.u. 174.565 eV + 141( 0) : 6.870860 a.u. 186.966 eV + 142( 0) : 7.158628 a.u. 194.796 eV + 143( 0) : 9.572921 a.u. 260.492 eV + 144( 0) : 11.670321 a.u. 317.566 eV + 145( 0) : 16.775598 a.u. 456.487 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.255 sec +Reference energy ... -132.431829351 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 141361 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 13.950 sec +AO-integral generation ... 0.267 sec +Half transformation ... 3.215 sec +K-integral sorting ... 3.712 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 389932 b 0 skpd 0.049 s ( 0.000 ms/b) +: 521740 b 0 skpd 0.050 s ( 0.000 ms/b) +: 308925 b 0 skpd 0.048 s ( 0.000 ms/b) +: 91991 b 0 skpd 0.036 s ( 0.000 ms/b) +: 190847 b 0 skpd 0.032 s ( 0.000 ms/b) +: 207323 b 0 skpd 0.055 s ( 0.000 ms/b) +: 63158 b 0 skpd 0.026 s ( 0.000 ms/b) +: 65904 b 0 skpd 0.027 s ( 0.000 ms/b) +: 37071 b 0 skpd 0.030 s ( 0.001 ms/b) +: 8238 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.611 sec +AO-integral generation ... 0.317 sec +Half transformation ... 0.065 sec +J-integral sorting ... 0.210 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.088 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.168 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064404749 +EMP2(bb)= -0.048614342 +EMP2(ab)= -0.386041943 +EMP2(a) = -0.001626913 +EMP2(b) = -0.001587424 + +Initial guess performed in 0.042 sec +E(0) ... -132.431829351 +E(MP2) ... -0.502275371 +Initial E(tot) ... -132.934104722 + ... 0.170279461 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.934152273 -0.502322922 -0.000047551 0.021800034 4.31 0.027538648 + *** Turning on DIIS *** + 1 -132.945033635 -0.513204284 -0.010881362 0.007138008 2.81 0.045314932 + 2 -132.958240134 -0.526410784 -0.013206500 0.003476884 2.90 0.050451710 + 3 -132.961602456 -0.529773105 -0.003362321 0.001777348 2.87 0.055033730 + 4 -132.962529770 -0.530700419 -0.000927314 0.000542575 2.87 0.056696723 + 5 -132.962661624 -0.530832273 -0.000131854 0.000226711 2.88 0.057012192 + 6 -132.962687734 -0.530858383 -0.000026110 0.000092530 2.88 0.057008851 + 7 -132.962689373 -0.530860022 -0.000001639 0.000044295 2.94 0.056977123 + 8 -132.962688559 -0.530859209 0.000000813 0.000022726 2.93 0.056961658 + 9 -132.962688224 -0.530858873 0.000000336 0.000014013 2.90 0.056956883 + 10 -132.962688119 -0.530858768 0.000000105 0.000011461 2.90 0.056956722 + 11 -132.962688102 -0.530858751 0.000000018 0.000009436 2.90 0.056957696 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431829351 +E(CORR) ... -0.530858751 +E(TOT) ... -132.962688102 +Singles norm **1/2 ... 0.056957696 ( 0.031500466, 0.025457230) +T1 diagnostic ... 0.013814270 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.074086 + 11a-> 15a 9b-> 15b 0.065308 + 11a-> 15a 10b-> 14b 0.044876 + 10a-> 14a 9b-> 15b 0.041706 + 10a-> 26a 10b-> 14b 0.040540 + 10a-> 14a 10b-> 25b 0.039743 + 11a-> 15a 9b-> 17b 0.032495 + 11a-> 15a 9b-> 26b 0.030602 + 11a-> 27a 9b-> 15b 0.029785 + 7a-> 30a 7b-> 29b 0.028471 + 10a-> 26a 10b-> 25b 0.027675 + 11a-> 14a 10a-> 15a 0.027607 + 11a-> 15a 10a-> 14a 0.027607 + 10a-> 16a 10b-> 14b 0.027300 + 11a-> 17a 9b-> 15b 0.027037 + 10b-> 14b 9b-> 15b 0.026452 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022525939 + alpha-alpha-alpha ... -0.000528576 ( 2.3%) + alpha-alpha-beta ... -0.011514301 ( 51.1%) + alpha-beta -beta ... -0.010113908 ( 44.9%) + beta -beta -beta ... -0.000369154 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022525939 + +Final correlation energy ... -0.553384689 +E(CCSD) ... -132.962688102 +E(CCSD(T)) ... -132.985214040 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.203929844 sqrt= 1.097237369 +W(HF) = 0.830613183 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 59.516 sec + +Fock Matrix Formation ... 0.255 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.528 sec ( 2.6%) +State Vector Update ... 0.097 sec ( 0.2%) +Sigma-vector construction ... 34.481 sec ( 57.9%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.034 sec ( 0.1% of sigma) + (0-ext) ... 0.110 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.035 sec ( 0.1% of sigma) + (2-ext) ... 1.240 sec ( 3.6% of sigma) + (4-ext) ... 23.611 sec ( 68.5% of sigma) + ... 1.320 sec ( 3.8% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.102 sec ( 0.3% of sigma) + Fock-dressing ... 2.349 sec ( 6.8% of sigma) + (ik|jl)-dressing ... 0.129 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.677 sec ( 13.6% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.598 sec ( 12.8% of ALL) + I/O of integral and amplitudes ... 1.199 sec ( 15.8% of (T)) + External N**7 contributions ... 4.356 sec ( 57.3% of (T)) + Internal N**7 contributions ... 0.393 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.587 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.985214040108 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.002383422 0.008822353 -0.005353739 + 2 C : 0.003325295 -0.008120979 0.005128096 + 3 H : -0.000381661 -0.000456226 0.000151862 + 4 N : -0.003127444 -0.001560063 -0.000321987 + 5 H : 0.000811858 0.001750436 0.001492013 + 6 H : 0.001842290 0.000265482 -0.001550770 + 7 H : -0.000086917 -0.000701002 0.000454524 + +Norm of the cartesian gradient ... 0.015514568 +RMS gradient ... 0.003385556 +MAX gradient ... 0.008822353 + +------- +TIMINGS +------- + +Total numerical gradient time ... 890.387 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.985214040 Eh +Current gradient norm .... 0.015514568 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.860185193 +Lowest eigenvalues of augmented Hessian: + -0.000507354 0.000268855 0.001210975 0.001390904 0.017214026 +Length of the computed step .... 0.592874420 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000507 + iter: 1 x= -0.000753 g= 1064.246095 f(x)= 0.261500 + iter: 2 x= -0.001006 g= 395.809093 f(x)= 0.100219 + iter: 3 x= -0.001170 g= 188.000883 f(x)= 0.030730 + iter: 4 x= -0.001212 g= 127.238016 f(x)= 0.005408 + iter: 5 x= -0.001214 g= 115.956526 f(x)= 0.000245 + iter: 6 x= -0.001214 g= 115.432482 f(x)= 0.000001 + iter: 7 x= -0.001214 g= 115.431295 f(x)= 0.000000 + iter: 8 x= -0.001214 g= 115.431295 f(x)= 0.000000 +The output lambda is .... -0.001214 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1121520683 RMS(Int)= 0.0641107011 + Iter 1: RMS(Cart)= 0.0053578019 RMS(Int)= 0.0065320374 + Iter 2: RMS(Cart)= 0.0004398718 RMS(Int)= 0.0005398025 + Iter 3: RMS(Cart)= 0.0000554633 RMS(Int)= 0.0000863100 + Iter 4: RMS(Cart)= 0.0000075119 RMS(Int)= 0.0000153123 + Iter 5: RMS(Cart)= 0.0000022231 RMS(Int)= 0.0000033709 + Iter 6: RMS(Cart)= 0.0000002430 RMS(Int)= 0.0000007755 + Iter 7: RMS(Cart)= 0.0000001371 RMS(Int)= 0.0000002322 + Iter 8: RMS(Cart)= 0.0000000235 RMS(Int)= 0.0000000740 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001897276 0.0000050000 NO + RMS gradient 0.0023656592 0.0001000000 NO + MAX gradient 0.0104664787 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1249958987 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0661 Max(Angles) 6.68 + Max(Dihed) 3.65 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2056 -0.010466 0.0059 1.2116 + 2. B(H 2,C 1) 1.0631 -0.000360 0.0006 1.0636 + 3. B(N 3,C 0) 3.1795 -0.000395 0.0001 3.1796 + 4. B(H 4,N 3) 1.0270 -0.000441 0.0011 1.0281 + 5. B(H 4,C 0) 3.5846 -0.000207 0.0661 3.6507 + 6. B(H 5,C 0) 3.5886 -0.000196 0.0661 3.6547 + 7. B(H 5,N 3) 1.0272 -0.000315 0.0015 1.0286 + 8. B(H 6,H 4) 2.8955 0.000231 -0.0243 2.8712 + 9. B(H 6,C 0) 1.0680 0.000762 0.0004 1.0684 + 10. B(H 6,H 5) 2.8983 0.000235 -0.0182 2.8801 + 11. B(H 6,N 3) 2.3366 -0.000390 -0.0616 2.2750 + 12. A(C 1,C 0,N 3) 146.15 -0.000702 6.68 152.83 + 13. A(N 3,C 0,H 6) 31.51 0.000369 -5.22 26.29 + 14. L(C 0,C 1,H 2,N 3, 1) 181.99 0.000994 0.23 182.22 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 0.000016 -0.00 180.00 + 16. A(C 0,N 3,H 5) 105.21 0.000209 4.48 109.69 + 17. A(H 4,N 3,H 5) 101.10 -0.002246 -0.17 100.93 + 18. A(C 0,N 3,H 4) 104.95 0.000240 4.49 109.45 + 19. D(H 4,N 3,C 0,H 6) 127.02 0.001208 -3.28 123.74 + 20. D(H 5,N 3,C 0,C 1) 52.85 -0.001207 3.65 56.50 + 21. D(H 5,N 3,C 0,H 6) -126.77 -0.001093 0.87 -125.90 + 22. D(H 4,N 3,C 0,C 1) -53.36 0.001094 -0.50 -53.86 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 10 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.063315 0.027359 -0.073383 + C -1.422307 1.007820 -0.687943 + H -1.775186 1.852103 -1.230151 + N 1.111216 -1.704489 1.469881 + H 1.935361 -1.829970 0.869374 + H 1.507951 -1.152610 2.241168 + H -0.727921 -0.839458 0.452153 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.009374 0.051700 -0.138674 + 1 C 6.0000 0 12.011 -2.687771 1.904503 -1.300024 + 2 H 1.0000 0 1.008 -3.354615 3.499968 -2.324648 + 3 N 7.0000 0 14.007 2.099893 -3.221017 2.777673 + 4 H 1.0000 0 1.008 3.657303 -3.458143 1.642879 + 5 H 1.0000 0 1.008 2.849614 -2.178117 4.235194 + 6 H 1.0000 0 1.008 -1.375572 -1.586347 0.854445 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211553940285 0.00000000 0.00000000 + H 2 1 0 1.063638873978 177.77815146 0.00000000 + N 1 2 3 3.179550696818 152.82827526 179.99366658 + H 4 1 2 1.027409382568 109.35599830 306.25869736 + H 4 1 2 1.028033435118 109.61408821 56.38265706 + H 1 2 3 1.067730522170 178.65579997 127.49836913 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.289505143612 0.00000000 0.00000000 + H 2 1 0 2.009986177211 177.77815146 0.00000000 + N 1 2 3 6.008480045905 152.82827526 179.99366658 + H 4 1 2 1.941522360474 109.35599830 306.25869736 + H 4 1 2 1.942701648887 109.61408821 56.38265706 + H 1 2 3 2.017718271729 178.65579997 127.49836913 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1380 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4450 + la=0 lb=0: 288 shell pairs + la=1 lb=0: 381 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 225 shell pairs + la=2 lb=1: 151 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 68 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 28 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 50.319198232592 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.129e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4281255512 0.000000000000 0.00230542 0.00009681 0.0451451 0.7000 + 1 -132.4296621431 -0.001536591860 0.00199553 0.00008158 0.0364358 0.7000 + ***Turning on DIIS*** + 2 -132.4309585506 -0.001296407492 0.00504684 0.00020756 0.0287947 0.0000 + 3 -132.4365171058 -0.005558555198 0.00220493 0.00006818 0.0093136 0.0000 + 4 -132.4330285436 0.003488562195 0.00136449 0.00005025 0.0064572 0.0000 + 5 -132.4357084039 -0.002679860312 0.00133936 0.00004153 0.0049028 0.0000 + 6 -132.4353056360 0.000402767902 0.00125331 0.00003397 0.0037219 0.0000 + 7 -132.4346702175 0.000635418544 0.00162994 0.00004131 0.0029054 0.0000 + 8 -132.4346894955 -0.000019278039 0.00220781 0.00005360 0.0020926 0.0000 + 9 -132.4350262773 -0.000336781792 0.00150698 0.00003710 0.0011660 0.0000 + 10 -132.4355541848 -0.000527907482 0.00126812 0.00002917 0.0006917 0.0000 + 11 -132.4361773064 -0.000623121683 0.00018764 0.00000413 0.0001441 0.0000 + 12 -132.4362389736 -0.000061667113 0.00005744 0.00000172 0.0000652 0.0000 + 13 -132.4362574395 -0.000018465975 0.00002816 0.00000095 0.0000285 0.0000 + 14 -132.4362370995 0.000020340079 0.00001032 0.00000037 0.0000097 0.0000 + 15 -132.4362405627 -0.000003463231 0.00001075 0.00000026 0.0000040 0.0000 + 16 -132.4362355823 0.000004980348 0.00001010 0.00000024 0.0000019 0.0000 + 17 -132.4362376993 -0.000002116974 0.00000960 0.00000024 0.0000012 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + +Total Energy : -132.43623725 Eh -3603.77323 eV + Last Energy change ... 4.4446e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.8089e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759463 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009463 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.573748 a.u. -423.783 eV + 1( 2) : -11.230006 a.u. -305.584 eV + 2( 2) : -11.226283 a.u. -305.483 eV + 3( 2) : -1.051787 a.u. -28.621 eV + 4( 2) : -1.013226 a.u. -27.571 eV + 5( 2) : -0.752312 a.u. -20.471 eV + 6( 2) : -0.664780 a.u. -18.090 eV + 7( 2) : -0.626066 a.u. -17.036 eV + 8( 2) : -0.478387 a.u. -13.018 eV + 9( 2) : -0.395346 a.u. -10.758 eV + 10( 2) : -0.395251 a.u. -10.755 eV + 11( 1) : -0.180877 a.u. -4.922 eV alpha= -14.345 beta= 4.501 + 12( 0) : 0.130461 a.u. 3.550 eV + 13( 0) : 0.164503 a.u. 4.476 eV + 14( 0) : 0.183096 a.u. 4.982 eV + 15( 0) : 0.184370 a.u. 5.017 eV + 16( 0) : 0.203855 a.u. 5.547 eV + 17( 0) : 0.256340 a.u. 6.975 eV + 18( 0) : 0.321273 a.u. 8.742 eV + 19( 0) : 0.415807 a.u. 11.315 eV + 20( 0) : 0.426338 a.u. 11.601 eV + 21( 0) : 0.441224 a.u. 12.006 eV + 22( 0) : 0.481901 a.u. 13.113 eV + 23( 0) : 0.506639 a.u. 13.786 eV + 24( 0) : 0.568450 a.u. 15.468 eV + 25( 0) : 0.580856 a.u. 15.806 eV + 26( 0) : 0.599318 a.u. 16.308 eV + 27( 0) : 0.607684 a.u. 16.536 eV + 28( 0) : 0.664200 a.u. 18.074 eV + 29( 0) : 0.693912 a.u. 18.882 eV + 30( 0) : 0.695759 a.u. 18.933 eV + 31( 0) : 0.746984 a.u. 20.326 eV + 32( 0) : 0.772191 a.u. 21.012 eV + 33( 0) : 0.783347 a.u. 21.316 eV + 34( 0) : 0.784904 a.u. 21.358 eV + 35( 0) : 0.807392 a.u. 21.970 eV + 36( 0) : 0.836513 a.u. 22.763 eV + 37( 0) : 0.862025 a.u. 23.457 eV + 38( 0) : 0.865857 a.u. 23.561 eV + 39( 0) : 0.961524 a.u. 26.164 eV + 40( 0) : 1.017676 a.u. 27.692 eV + 41( 0) : 1.076525 a.u. 29.294 eV + 42( 0) : 1.091775 a.u. 29.709 eV + 43( 0) : 1.103602 a.u. 30.031 eV + 44( 0) : 1.119980 a.u. 30.476 eV + 45( 0) : 1.182266 a.u. 32.171 eV + 46( 0) : 1.183907 a.u. 32.216 eV + 47( 0) : 1.257976 a.u. 34.231 eV + 48( 0) : 1.411411 a.u. 38.406 eV + 49( 0) : 1.419035 a.u. 38.614 eV + 50( 0) : 1.464586 a.u. 39.853 eV + 51( 0) : 1.476890 a.u. 40.188 eV + 52( 0) : 1.540898 a.u. 41.930 eV + 53( 0) : 1.563803 a.u. 42.553 eV + 54( 0) : 1.630134 a.u. 44.358 eV + 55( 0) : 1.710438 a.u. 46.543 eV + 56( 0) : 1.721030 a.u. 46.832 eV + 57( 0) : 1.776543 a.u. 48.342 eV + 58( 0) : 1.788898 a.u. 48.678 eV + 59( 0) : 1.830303 a.u. 49.805 eV + 60( 0) : 1.913492 a.u. 52.069 eV + 61( 0) : 2.050305 a.u. 55.792 eV + 62( 0) : 2.341965 a.u. 63.728 eV + 63( 0) : 2.360811 a.u. 64.241 eV + 64( 0) : 2.514400 a.u. 68.420 eV + 65( 0) : 2.591221 a.u. 70.511 eV + 66( 0) : 2.649371 a.u. 72.093 eV + 67( 0) : 2.692001 a.u. 73.253 eV + 68( 0) : 2.723949 a.u. 74.122 eV + 69( 0) : 2.727895 a.u. 74.230 eV + 70( 0) : 2.790487 a.u. 75.933 eV + 71( 0) : 2.792216 a.u. 75.980 eV + 72( 0) : 2.833186 a.u. 77.095 eV + 73( 0) : 2.833307 a.u. 77.098 eV + 74( 0) : 3.027283 a.u. 82.377 eV + 75( 0) : 3.030388 a.u. 82.461 eV + 76( 0) : 3.149580 a.u. 85.704 eV + 77( 0) : 3.199219 a.u. 87.055 eV + 78( 0) : 3.209127 a.u. 87.325 eV + 79( 0) : 3.220581 a.u. 87.636 eV + 80( 0) : 3.223862 a.u. 87.726 eV + 81( 0) : 3.235443 a.u. 88.041 eV + 82( 0) : 3.236196 a.u. 88.061 eV + 83( 0) : 3.248742 a.u. 88.403 eV + 84( 0) : 3.249542 a.u. 88.425 eV + 85( 0) : 3.277466 a.u. 89.184 eV + 86( 0) : 3.305475 a.u. 89.947 eV + 87( 0) : 3.311082 a.u. 90.099 eV + 88( 0) : 3.314421 a.u. 90.190 eV + 89( 0) : 3.389686 a.u. 92.238 eV + 90( 0) : 3.444256 a.u. 93.723 eV + 91( 0) : 3.483012 a.u. 94.778 eV + 92( 0) : 3.489768 a.u. 94.961 eV + 93( 0) : 3.494551 a.u. 95.092 eV + 94( 0) : 3.528390 a.u. 96.012 eV + 95( 0) : 3.537204 a.u. 96.252 eV + 96( 0) : 3.585084 a.u. 97.555 eV + 97( 0) : 3.695048 a.u. 100.547 eV + 98( 0) : 3.756227 a.u. 102.212 eV + 99( 0) : 3.766884 a.u. 102.502 eV + 100( 0) : 3.803722 a.u. 103.505 eV + 101( 0) : 3.880279 a.u. 105.588 eV + 102( 0) : 3.919691 a.u. 106.660 eV + 103( 0) : 3.922833 a.u. 106.746 eV + 104( 0) : 3.984382 a.u. 108.421 eV + 105( 0) : 4.025917 a.u. 109.551 eV + 106( 0) : 4.108217 a.u. 111.790 eV + 107( 0) : 4.159727 a.u. 113.192 eV + 108( 0) : 4.194478 a.u. 114.138 eV + 109( 0) : 4.215198 a.u. 114.701 eV + 110( 0) : 4.223294 a.u. 114.922 eV + 111( 0) : 4.284876 a.u. 116.597 eV + 112( 0) : 4.324439 a.u. 117.674 eV + 113( 0) : 4.421582 a.u. 120.317 eV + 114( 0) : 4.455828 a.u. 121.249 eV + 115( 0) : 4.506956 a.u. 122.641 eV + 116( 0) : 4.518503 a.u. 122.955 eV + 117( 0) : 4.525852 a.u. 123.155 eV + 118( 0) : 4.562398 a.u. 124.149 eV + 119( 0) : 4.637478 a.u. 126.192 eV + 120( 0) : 4.815322 a.u. 131.032 eV + 121( 0) : 4.910018 a.u. 133.608 eV + 122( 0) : 4.914806 a.u. 133.739 eV + 123( 0) : 4.927999 a.u. 134.098 eV + 124( 0) : 5.036513 a.u. 137.050 eV + 125( 0) : 5.092812 a.u. 138.582 eV + 126( 0) : 5.186809 a.u. 141.140 eV + 127( 0) : 5.259942 a.u. 143.130 eV + 128( 0) : 5.625459 a.u. 153.077 eV + 129( 0) : 5.763463 a.u. 156.832 eV + 130( 0) : 5.804030 a.u. 157.936 eV + 131( 0) : 5.815264 a.u. 158.241 eV + 132( 0) : 5.836494 a.u. 158.819 eV + 133( 0) : 5.871526 a.u. 159.772 eV + 134( 0) : 6.008551 a.u. 163.501 eV + 135( 0) : 6.153851 a.u. 167.455 eV + 136( 0) : 6.191796 a.u. 168.487 eV + 137( 0) : 6.243833 a.u. 169.903 eV + 138( 0) : 6.336766 a.u. 172.432 eV + 139( 0) : 6.347807 a.u. 172.733 eV + 140( 0) : 6.412462 a.u. 174.492 eV + 141( 0) : 6.856382 a.u. 186.572 eV + 142( 0) : 7.156546 a.u. 194.740 eV + 143( 0) : 9.609804 a.u. 261.496 eV + 144( 0) : 11.681060 a.u. 317.858 eV + 145( 0) : 16.634885 a.u. 452.658 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.5 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.256 sec +Reference energy ... -132.431242018 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 139129 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 10.655 sec +AO-integral generation ... 0.262 sec +Half transformation ... 1.270 sec +K-integral sorting ... 3.383 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 386808 b 0 skpd 0.047 s ( 0.000 ms/b) +: 513474 b 0 skpd 0.050 s ( 0.000 ms/b) +: 298278 b 0 skpd 0.050 s ( 0.000 ms/b) +: 91254 b 0 skpd 0.036 s ( 0.000 ms/b) +: 189318 b 0 skpd 0.032 s ( 0.000 ms/b) +: 205662 b 0 skpd 0.054 s ( 0.000 ms/b) +: 62652 b 0 skpd 0.028 s ( 0.000 ms/b) +: 65376 b 0 skpd 0.027 s ( 0.000 ms/b) +: 34050 b 0 skpd 0.030 s ( 0.001 ms/b) +: 8172 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.619 sec +AO-integral generation ... 0.319 sec +Half transformation ... 0.064 sec +J-integral sorting ... 0.203 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.097 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.131 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064546581 +EMP2(bb)= -0.048756032 +EMP2(ab)= -0.386629480 +EMP2(a) = -0.001628133 +EMP2(b) = -0.001588294 + +Initial guess performed in 0.046 sec +E(0) ... -132.431242018 +E(MP2) ... -0.503148520 +Initial E(tot) ... -132.934390538 + ... 0.171228450 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.934438142 -0.503196125 -0.000047604 0.021886904 3.48 0.027569875 + *** Turning on DIIS *** + 1 -132.944995966 -0.513753949 -0.010557824 0.006270933 2.81 0.045645446 + 2 -132.958271028 -0.527029011 -0.013275062 0.003036656 2.88 0.050796719 + 3 -132.961667743 -0.530425726 -0.003396715 0.001550928 2.86 0.055460190 + 4 -132.962613559 -0.531371541 -0.000945815 0.000536549 2.87 0.057156812 + 5 -132.962749250 -0.531507232 -0.000135691 0.000223091 2.91 0.057476328 + 6 -132.962776241 -0.531534223 -0.000026991 0.000090434 2.90 0.057470485 + 7 -132.962777956 -0.531535938 -0.000001715 0.000044334 2.96 0.057437133 + 8 -132.962777146 -0.531535129 0.000000809 0.000024452 2.95 0.057421006 + 9 -132.962776791 -0.531534774 0.000000355 0.000020160 2.95 0.057415812 + 10 -132.962776669 -0.531534651 0.000000122 0.000016378 2.95 0.057415464 + 11 -132.962776615 -0.531534598 0.000000053 0.000013110 2.92 0.057416572 + 12 -132.962776710 -0.531534692 -0.000000094 0.000009182 2.91 0.057417799 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431242018 +E(CORR) ... -0.531534692 +E(TOT) ... -132.962776710 +Singles norm **1/2 ... 0.057417799 ( 0.031651724, 0.025766075) +T1 diagnostic ... 0.013925862 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 9b-> 14b 0.065399 + 11a-> 15a 10b-> 15b 0.059624 + 11a-> 15a 9b-> 14b 0.040041 + 10a-> 14a 10b-> 15b 0.037353 + 10a-> 26a 9b-> 14b 0.036187 + 10a-> 14a 9b-> 25b 0.035204 + 10a-> 14a 10b-> 14b 0.033788 + 11a-> 15a 9b-> 15b 0.031579 + 11a-> 15a 10b-> 26b 0.029683 + 11a-> 15a 10a-> 14a 0.027809 + 11a-> 14a 10a-> 15a 0.027809 + 11a-> 27a 10b-> 15b 0.027185 + 10b-> 15b 9b-> 14b 0.027149 + 10b-> 14b 9b-> 15b 0.027149 + 7a-> 30a 7b-> 29b 0.027062 + 11a-> 15a 10b-> 17b 0.026586 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022694803 + alpha-alpha-alpha ... -0.000531002 ( 2.3%) + alpha-alpha-beta ... -0.011597663 ( 51.1%) + alpha-beta -beta ... -0.010194663 ( 44.9%) + beta -beta -beta ... -0.000371475 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022694803 + +Final correlation energy ... -0.554229495 +E(CCSD) ... -132.962776710 +E(CCSD(T)) ... -132.985471513 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204925443 sqrt= 1.097690960 +W(HF) = 0.829926869 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 58.537 sec + +Fock Matrix Formation ... 0.256 sec ( 0.4%) +Initial Guess ... 0.046 sec ( 0.1%) +DIIS Solver ... 1.736 sec ( 3.0%) +State Vector Update ... 0.108 sec ( 0.2%) +Sigma-vector construction ... 36.522 sec ( 62.4%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.126 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (2-ext) ... 1.342 sec ( 3.7% of sigma) + (4-ext) ... 24.641 sec ( 67.5% of sigma) + ... 1.530 sec ( 4.2% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.112 sec ( 0.3% of sigma) + Fock-dressing ... 2.460 sec ( 6.7% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.098 sec ( 14.0% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.677 sec ( 13.1% of ALL) + I/O of integral and amplitudes ... 1.191 sec ( 15.5% of (T)) + External N**7 contributions ... 4.444 sec ( 57.9% of (T)) + Internal N**7 contributions ... 0.397 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.577 sec ( 20.5% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.985471512971 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.001434929 -0.000837019 0.001908814 + 2 C : 0.000898316 0.001316168 -0.000494705 + 3 H : -0.000772135 -0.000462739 -0.000250220 + 4 N : -0.004193275 -0.001320028 -0.001058588 + 5 H : 0.001184581 0.001501789 0.001326001 + 6 H : 0.002206697 0.000522853 -0.000830708 + 7 H : -0.000759114 -0.000721025 -0.000600594 + +Norm of the cartesian gradient ... 0.006573694 +RMS gradient ... 0.001434498 +MAX gradient ... 0.004193275 + +------- +TIMINGS +------- + +Total numerical gradient time ... 866.573 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.985471513 Eh +Current gradient norm .... 0.006573694 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.753306887 +Lowest eigenvalues of augmented Hessian: + -0.000631813 0.000573736 0.001346962 0.001409984 0.020243489 +Length of the computed step .... 0.873042818 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000632 + iter: 1 x= -0.000935 g= 2217.935235 f(x)= 0.672204 + iter: 2 x= -0.001310 g= 740.094003 f(x)= 0.277400 + iter: 3 x= -0.001677 g= 282.363801 f(x)= 0.103849 + iter: 4 x= -0.001900 g= 138.029857 f(x)= 0.030726 + iter: 5 x= -0.001953 g= 96.064759 f(x)= 0.005046 + iter: 6 x= -0.001955 g= 88.724275 f(x)= 0.000196 + iter: 7 x= -0.001955 g= 88.431925 f(x)= 0.000000 + iter: 8 x= -0.001955 g= 88.431442 f(x)= 0.000000 + iter: 9 x= -0.001955 g= 88.431442 f(x)= -0.000000 +The output lambda is .... -0.001955 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0954408962 RMS(Int)= 0.0642077678 + Iter 1: RMS(Cart)= 0.0037552478 RMS(Int)= 0.0042499937 + Iter 2: RMS(Cart)= 0.0002748223 RMS(Int)= 0.0003086083 + Iter 3: RMS(Cart)= 0.0000280847 RMS(Int)= 0.0000352778 + Iter 4: RMS(Cart)= 0.0000035763 RMS(Int)= 0.0000065642 + Iter 5: RMS(Cart)= 0.0000007119 RMS(Int)= 0.0000015561 + Iter 6: RMS(Cart)= 0.0000001298 RMS(Int)= 0.0000003961 + Iter 7: RMS(Cart)= 0.0000000479 RMS(Int)= 0.0000001148 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002574729 0.0000050000 NO + RMS gradient 0.0009116828 0.0001000000 NO + MAX gradient 0.0021019830 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1703310431 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0901 Max(Angles) 4.93 + Max(Dihed) 1.73 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2116 0.001031 0.0005 1.2121 + 2. B(H 2,C 1) 1.0636 0.000017 0.0000 1.0637 + 3. B(N 3,C 0) 3.1796 -0.001029 0.0410 3.2205 + 4. B(H 4,N 3) 1.0274 -0.000130 -0.0003 1.0271 + 5. B(H 4,C 0) 3.6511 -0.000447 0.0901 3.7412 + 6. B(H 5,C 0) 3.6553 -0.000481 0.0892 3.7444 + 7. B(H 5,N 3) 1.0280 0.000270 -0.0006 1.0274 + 8. B(H 6,H 4) 2.8720 0.000538 -0.0048 2.8672 + 9. B(H 6,C 0) 1.0677 0.000532 -0.0003 1.0674 + 10. B(H 6,H 5) 2.8806 0.000727 -0.0062 2.8744 + 11. B(H 6,N 3) 2.2730 -0.000418 -0.0358 2.2372 + 12. A(C 1,C 0,N 3) 152.83 0.000931 4.52 157.34 + 13. A(N 3,C 0,H 6) 26.37 0.000802 -4.93 21.44 + 14. L(C 0,C 1,H 2,N 3, 1) 182.22 0.001822 0.06 182.28 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 -0.000067 -0.00 180.00 + 16. A(C 0,N 3,H 5) 109.61 0.000224 3.17 112.78 + 17. A(H 4,N 3,H 5) 101.22 -0.002102 0.66 101.88 + 18. A(C 0,N 3,H 4) 109.36 0.000388 3.21 112.57 + 19. D(H 4,N 3,C 0,H 6) 123.86 0.000830 -1.25 122.61 + 20. D(H 5,N 3,C 0,C 1) 56.38 -0.000834 1.73 58.12 + 21. D(H 5,N 3,C 0,H 6) -126.02 -0.001330 1.05 -124.97 + 22. D(H 4,N 3,C 0,C 1) -53.74 0.001327 -0.57 -54.31 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 11 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.047724 0.080783 -0.093913 + C -1.473441 1.030245 -0.715580 + H -1.884984 1.844603 -1.262266 + N 1.115139 -1.714643 1.475461 + H 1.956166 -1.902373 0.913550 + H 1.527227 -1.228361 2.283367 + H -0.626585 -0.749499 0.440481 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.979911 0.152657 -0.177471 + 1 C 6.0000 0 12.011 -2.784401 1.946881 -1.352251 + 2 H 1.0000 0 1.008 -3.562103 3.485795 -2.385337 + 3 N 7.0000 0 14.007 2.107308 -3.240206 2.788217 + 4 H 1.0000 0 1.008 3.696617 -3.594964 1.726360 + 5 H 1.0000 0 1.008 2.886041 -2.321267 4.314939 + 6 H 1.0000 0 1.008 -1.184074 -1.416347 0.832388 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.212099235136 0.00000000 0.00000000 + H 2 1 0 1.063678209276 177.71651292 0.00000000 + N 1 2 3 3.219388837799 157.34345210 179.97554442 + H 4 1 2 1.028742480274 112.62766038 305.23179642 + H 4 1 2 1.029076766019 112.84270639 58.57345899 + H 1 2 3 1.073453220649 177.42920189 155.33185463 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.290535601542 0.00000000 0.00000000 + H 2 1 0 2.010060510151 177.71651292 0.00000000 + N 1 2 3 6.083763222044 157.34345210 179.97554442 + H 4 1 2 1.944041550049 112.62766038 305.23179642 + H 4 1 2 1.944673258557 112.84270639 58.57345899 + H 1 2 3 2.028532604603 177.42920189 155.33185463 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1364 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4420 + la=0 lb=0: 284 shell pairs + la=1 lb=0: 378 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 220 shell pairs + la=2 lb=1: 151 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 50.042673219862 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.101e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4315079241 0.000000000000 0.00228190 0.00007472 0.0338229 0.7000 + 1 -132.4324002152 -0.000892291147 0.00180205 0.00006252 0.0273464 0.7000 + ***Turning on DIIS*** + 2 -132.4331550010 -0.000754785728 0.00411212 0.00015710 0.0216560 0.0000 + 3 -132.4359857433 -0.002830742369 0.00171207 0.00005215 0.0071045 0.0000 + 4 -132.4347299616 0.001255781766 0.00123943 0.00004179 0.0048036 0.0000 + 5 -132.4358314410 -0.001101479393 0.00111624 0.00003342 0.0036242 0.0000 + 6 -132.4355363625 0.000295078489 0.00099059 0.00002621 0.0027422 0.0000 + 7 -132.4352401635 0.000296198979 0.00131229 0.00003225 0.0021400 0.0000 + 8 -132.4349568351 0.000283328447 0.00173353 0.00004106 0.0015242 0.0000 + 9 -132.4353853871 -0.000428552052 0.00154935 0.00003704 0.0008434 0.0000 + 10 -132.4359302720 -0.000544884852 0.00049204 0.00001140 0.0002146 0.0000 + 11 -132.4362150165 -0.000284744591 0.00005241 0.00000143 0.0000660 0.0000 + 12 -132.4362226097 -0.000007593115 0.00003085 0.00000098 0.0000398 0.0000 + 13 -132.4362195961 0.000003013594 0.00001634 0.00000055 0.0000146 0.0000 + 14 -132.4362157355 0.000003860551 0.00001002 0.00000025 0.0000044 0.0000 + 15 -132.4362141449 0.000001590603 0.00001010 0.00000026 0.0000018 0.0000 + 16 -132.4362156735 -0.000001528617 0.00000959 0.00000025 0.0000013 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + +Total Energy : -132.43621504 Eh -3603.77262 eV + Last Energy change ... 6.3435e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0322e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759433 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009433 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.576285 a.u. -423.852 eV + 1( 2) : -11.228654 a.u. -305.547 eV + 2( 2) : -11.224989 a.u. -305.447 eV + 3( 2) : -1.053561 a.u. -28.669 eV + 4( 2) : -1.011406 a.u. -27.522 eV + 5( 2) : -0.749919 a.u. -20.406 eV + 6( 2) : -0.662324 a.u. -18.023 eV + 7( 2) : -0.626677 a.u. -17.053 eV + 8( 2) : -0.480831 a.u. -13.084 eV + 9( 2) : -0.393638 a.u. -10.711 eV + 10( 2) : -0.393600 a.u. -10.710 eV + 11( 1) : -0.183246 a.u. -4.986 eV alpha= -14.409 beta= 4.436 + 12( 0) : 0.128934 a.u. 3.508 eV + 13( 0) : 0.165804 a.u. 4.512 eV + 14( 0) : 0.184359 a.u. 5.017 eV + 15( 0) : 0.185863 a.u. 5.058 eV + 16( 0) : 0.202306 a.u. 5.505 eV + 17( 0) : 0.261791 a.u. 7.124 eV + 18( 0) : 0.327016 a.u. 8.899 eV + 19( 0) : 0.414651 a.u. 11.283 eV + 20( 0) : 0.425821 a.u. 11.587 eV + 21( 0) : 0.440322 a.u. 11.982 eV + 22( 0) : 0.480436 a.u. 13.073 eV + 23( 0) : 0.508378 a.u. 13.834 eV + 24( 0) : 0.567098 a.u. 15.432 eV + 25( 0) : 0.578621 a.u. 15.745 eV + 26( 0) : 0.601255 a.u. 16.361 eV + 27( 0) : 0.608692 a.u. 16.563 eV + 28( 0) : 0.657607 a.u. 17.894 eV + 29( 0) : 0.694246 a.u. 18.891 eV + 30( 0) : 0.699326 a.u. 19.030 eV + 31( 0) : 0.748111 a.u. 20.357 eV + 32( 0) : 0.779893 a.u. 21.222 eV + 33( 0) : 0.785056 a.u. 21.362 eV + 34( 0) : 0.788084 a.u. 21.445 eV + 35( 0) : 0.805527 a.u. 21.919 eV + 36( 0) : 0.836835 a.u. 22.771 eV + 37( 0) : 0.849252 a.u. 23.109 eV + 38( 0) : 0.879574 a.u. 23.934 eV + 39( 0) : 0.956275 a.u. 26.022 eV + 40( 0) : 1.024804 a.u. 27.886 eV + 41( 0) : 1.076442 a.u. 29.291 eV + 42( 0) : 1.100535 a.u. 29.947 eV + 43( 0) : 1.106031 a.u. 30.097 eV + 44( 0) : 1.116797 a.u. 30.390 eV + 45( 0) : 1.170480 a.u. 31.850 eV + 46( 0) : 1.181964 a.u. 32.163 eV + 47( 0) : 1.265194 a.u. 34.428 eV + 48( 0) : 1.407188 a.u. 38.292 eV + 49( 0) : 1.418824 a.u. 38.608 eV + 50( 0) : 1.464067 a.u. 39.839 eV + 51( 0) : 1.477772 a.u. 40.212 eV + 52( 0) : 1.532736 a.u. 41.708 eV + 53( 0) : 1.561809 a.u. 42.499 eV + 54( 0) : 1.633211 a.u. 44.442 eV + 55( 0) : 1.704927 a.u. 46.393 eV + 56( 0) : 1.727963 a.u. 47.020 eV + 57( 0) : 1.782212 a.u. 48.496 eV + 58( 0) : 1.795736 a.u. 48.864 eV + 59( 0) : 1.840895 a.u. 50.093 eV + 60( 0) : 1.929334 a.u. 52.500 eV + 61( 0) : 2.055955 a.u. 55.945 eV + 62( 0) : 2.343909 a.u. 63.781 eV + 63( 0) : 2.356091 a.u. 64.112 eV + 64( 0) : 2.516468 a.u. 68.477 eV + 65( 0) : 2.586106 a.u. 70.372 eV + 66( 0) : 2.649608 a.u. 72.100 eV + 67( 0) : 2.696027 a.u. 73.363 eV + 68( 0) : 2.720934 a.u. 74.040 eV + 69( 0) : 2.721905 a.u. 74.067 eV + 70( 0) : 2.793721 a.u. 76.021 eV + 71( 0) : 2.794626 a.u. 76.046 eV + 72( 0) : 2.834743 a.u. 77.137 eV + 73( 0) : 2.834766 a.u. 77.138 eV + 74( 0) : 3.030986 a.u. 82.477 eV + 75( 0) : 3.034994 a.u. 82.586 eV + 76( 0) : 3.149140 a.u. 85.692 eV + 77( 0) : 3.190058 a.u. 86.806 eV + 78( 0) : 3.204229 a.u. 87.192 eV + 79( 0) : 3.221528 a.u. 87.662 eV + 80( 0) : 3.225189 a.u. 87.762 eV + 81( 0) : 3.235360 a.u. 88.039 eV + 82( 0) : 3.236719 a.u. 88.076 eV + 83( 0) : 3.252629 a.u. 88.509 eV + 84( 0) : 3.252857 a.u. 88.515 eV + 85( 0) : 3.279251 a.u. 89.233 eV + 86( 0) : 3.307186 a.u. 89.993 eV + 87( 0) : 3.312812 a.u. 90.146 eV + 88( 0) : 3.314706 a.u. 90.198 eV + 89( 0) : 3.394313 a.u. 92.364 eV + 90( 0) : 3.442559 a.u. 93.677 eV + 91( 0) : 3.478826 a.u. 94.664 eV + 92( 0) : 3.486984 a.u. 94.886 eV + 93( 0) : 3.500255 a.u. 95.247 eV + 94( 0) : 3.524939 a.u. 95.918 eV + 95( 0) : 3.535440 a.u. 96.204 eV + 96( 0) : 3.598674 a.u. 97.925 eV + 97( 0) : 3.695200 a.u. 100.552 eV + 98( 0) : 3.753719 a.u. 102.144 eV + 99( 0) : 3.764112 a.u. 102.427 eV + 100( 0) : 3.798038 a.u. 103.350 eV + 101( 0) : 3.881944 a.u. 105.633 eV + 102( 0) : 3.916108 a.u. 106.563 eV + 103( 0) : 3.919368 a.u. 106.651 eV + 104( 0) : 3.993410 a.u. 108.666 eV + 105( 0) : 4.022966 a.u. 109.470 eV + 106( 0) : 4.107142 a.u. 111.761 eV + 107( 0) : 4.149290 a.u. 112.908 eV + 108( 0) : 4.196163 a.u. 114.183 eV + 109( 0) : 4.217006 a.u. 114.751 eV + 110( 0) : 4.224049 a.u. 114.942 eV + 111( 0) : 4.283288 a.u. 116.554 eV + 112( 0) : 4.326803 a.u. 117.738 eV + 113( 0) : 4.414914 a.u. 120.136 eV + 114( 0) : 4.455295 a.u. 121.235 eV + 115( 0) : 4.505150 a.u. 122.591 eV + 116( 0) : 4.513809 a.u. 122.827 eV + 117( 0) : 4.519430 a.u. 122.980 eV + 118( 0) : 4.566749 a.u. 124.268 eV + 119( 0) : 4.638827 a.u. 126.229 eV + 120( 0) : 4.812509 a.u. 130.955 eV + 121( 0) : 4.908542 a.u. 133.568 eV + 122( 0) : 4.908770 a.u. 133.574 eV + 123( 0) : 4.932982 a.u. 134.233 eV + 124( 0) : 5.034141 a.u. 136.986 eV + 125( 0) : 5.081405 a.u. 138.272 eV + 126( 0) : 5.168814 a.u. 140.651 eV + 127( 0) : 5.292995 a.u. 144.030 eV + 128( 0) : 5.630980 a.u. 153.227 eV + 129( 0) : 5.751643 a.u. 156.510 eV + 130( 0) : 5.795757 a.u. 157.711 eV + 131( 0) : 5.805538 a.u. 157.977 eV + 132( 0) : 5.829682 a.u. 158.634 eV + 133( 0) : 5.860077 a.u. 159.461 eV + 134( 0) : 6.002145 a.u. 163.327 eV + 135( 0) : 6.141651 a.u. 167.123 eV + 136( 0) : 6.193892 a.u. 168.544 eV + 137( 0) : 6.234962 a.u. 169.662 eV + 138( 0) : 6.333352 a.u. 172.339 eV + 139( 0) : 6.338278 a.u. 172.473 eV + 140( 0) : 6.409016 a.u. 174.398 eV + 141( 0) : 6.856217 a.u. 186.567 eV + 142( 0) : 7.155938 a.u. 194.723 eV + 143( 0) : 9.622941 a.u. 261.854 eV + 144( 0) : 11.671915 a.u. 317.609 eV + 145( 0) : 16.615004 a.u. 452.117 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.255 sec +Reference energy ... -132.431223244 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 137723 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 11.931 sec +AO-integral generation ... 0.259 sec +Half transformation ... 1.849 sec +K-integral sorting ... 3.925 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 380755 b 0 skpd 0.049 s ( 0.000 ms/b) +: 508125 b 0 skpd 0.046 s ( 0.000 ms/b) +: 296745 b 0 skpd 0.044 s ( 0.000 ms/b) +: 90785 b 0 skpd 0.035 s ( 0.000 ms/b) +: 188345 b 0 skpd 0.033 s ( 0.000 ms/b) +: 201895 b 0 skpd 0.050 s ( 0.000 ms/b) +: 62330 b 0 skpd 0.027 s ( 0.000 ms/b) +: 65040 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33875 b 0 skpd 0.029 s ( 0.001 ms/b) +: 8130 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.818 sec +AO-integral generation ... 0.305 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.431 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.091 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.140 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064574176 +EMP2(bb)= -0.048784409 +EMP2(ab)= -0.386786389 +EMP2(a) = -0.001627143 +EMP2(b) = -0.001587079 + +Initial guess performed in 0.045 sec +E(0) ... -132.431223244 +E(MP2) ... -0.503359195 +Initial E(tot) ... -132.934582440 + ... 0.171479204 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.934629945 -0.503406701 -0.000047506 0.021839827 3.53 0.027557151 + *** Turning on DIIS *** + 1 -132.945143207 -0.513919963 -0.010513262 0.006861455 2.83 0.045686479 + 2 -132.958437392 -0.527214148 -0.013294185 0.003355955 2.87 0.050839121 + 3 -132.961845144 -0.530621900 -0.003407752 0.001730039 3.01 0.055512911 + 4 -132.962794730 -0.531571486 -0.000949586 0.000537700 2.86 0.057211241 + 5 -132.962930982 -0.531707738 -0.000136252 0.000223951 2.89 0.057529042 + 6 -132.962958077 -0.531734833 -0.000027095 0.000090809 2.95 0.057521525 + 7 -132.962959766 -0.531736521 -0.000001688 0.000044656 2.94 0.057487276 + 8 -132.962958943 -0.531735699 0.000000823 0.000028125 2.91 0.057470726 + 9 -132.962958578 -0.531735334 0.000000365 0.000023119 2.93 0.057465163 + 10 -132.962958448 -0.531735204 0.000000130 0.000018644 2.93 0.057464578 + 11 -132.962958372 -0.531735128 0.000000076 0.000014673 2.89 0.057465689 + 12 -132.962958467 -0.531735223 -0.000000095 0.000009727 2.94 0.057467048 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431223244 +E(CORR) ... -0.531735223 +E(TOT) ... -132.962958467 +Singles norm **1/2 ... 0.057467048 ( 0.031635837, 0.025831211) +T1 diagnostic ... 0.013937806 + +------------------ +LARGEST AMPLITUDES +------------------ + 10a-> 14a 10b-> 14b 0.071255 + 11a-> 15a 9b-> 15b 0.070609 + 11a-> 15a 10b-> 14b 0.045366 + 10a-> 14a 9b-> 15b 0.043208 + 10a-> 26a 10b-> 14b 0.038266 + 10a-> 14a 10b-> 25b 0.036893 + 11a-> 15a 9b-> 26b 0.032870 + 11a-> 27a 9b-> 15b 0.029370 + 10a-> 16a 10b-> 14b 0.028597 + 11a-> 14a 10a-> 15a 0.028364 + 11a-> 15a 10a-> 14a 0.028364 + 10b-> 14b 9b-> 15b 0.028130 + 10b-> 15b 9b-> 14b 0.028130 + 7a-> 29a 7b-> 29b 0.026948 + 10a-> 26a 10b-> 25b 0.025408 + 11a-> 15a 9b-> 17b 0.024749 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022739054 + alpha-alpha-alpha ... -0.000531477 ( 2.3%) + alpha-alpha-beta ... -0.011621368 ( 51.1%) + alpha-beta -beta ... -0.010214525 ( 44.9%) + beta -beta -beta ... -0.000371685 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022739054 + +Final correlation energy ... -0.554474277 +E(CCSD) ... -132.962958467 +E(CCSD(T)) ... -132.985697522 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.205246595 sqrt= 1.097837235 +W(HF) = 0.829705725 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 60.066 sec + +Fock Matrix Formation ... 0.255 sec ( 0.4%) +Initial Guess ... 0.045 sec ( 0.1%) +DIIS Solver ... 1.723 sec ( 2.9%) +State Vector Update ... 0.114 sec ( 0.2%) +Sigma-vector construction ... 36.651 sec ( 61.0%) + <0|H|D> ... 0.008 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (0-ext) ... 0.123 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.350 sec ( 3.7% of sigma) + (4-ext) ... 24.671 sec ( 67.3% of sigma) + ... 1.467 sec ( 4.0% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.114 sec ( 0.3% of sigma) + Fock-dressing ... 2.514 sec ( 6.9% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.235 sec ( 14.3% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.608 sec ( 12.7% of ALL) + I/O of integral and amplitudes ... 1.200 sec ( 15.8% of (T)) + External N**7 contributions ... 4.365 sec ( 57.4% of (T)) + Internal N**7 contributions ... 0.393 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.581 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.985697521565 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001088461 0.000966775 0.000317689 + 2 C : 0.000729098 0.001962397 -0.000901037 + 3 H : -0.000508019 -0.000340033 -0.000230430 + 4 N : -0.006128341 -0.001742540 -0.001255849 + 5 H : 0.002258661 0.001593591 0.001327531 + 6 H : 0.003060213 0.000689820 -0.000555375 + 7 H : 0.001676849 -0.003130010 0.001297473 + +Norm of the cartesian gradient ... 0.009157324 +RMS gradient ... 0.001998292 +MAX gradient ... 0.006128341 + +------- +TIMINGS +------- + +Total numerical gradient time ... 835.453 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.985697522 Eh +Current gradient norm .... 0.009157324 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.819667677 +Lowest eigenvalues of augmented Hessian: + -0.001608288 0.000995956 0.001378998 0.001723313 0.003393288 +Length of the computed step .... 0.698867782 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.001608 + iter: 1 x= -0.002782 g= 339.422930 f(x)= 0.398416 + iter: 2 x= -0.004132 g= 118.750686 f(x)= 0.160304 + iter: 3 x= -0.005204 g= 50.878429 f(x)= 0.054531 + iter: 4 x= -0.005619 g= 30.045325 f(x)= 0.012485 + iter: 5 x= -0.005662 g= 25.083217 f(x)= 0.001073 + iter: 6 x= -0.005663 g= 24.637028 f(x)= 0.000010 + iter: 7 x= -0.005663 g= 24.633021 f(x)= 0.000000 + iter: 8 x= -0.005663 g= 24.633020 f(x)= 0.000000 +The output lambda is .... -0.005663 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0425262556 RMS(Int)= 0.0469095141 + Iter 1: RMS(Cart)= 0.0017674124 RMS(Int)= 0.0016960842 + Iter 2: RMS(Cart)= 0.0001097078 RMS(Int)= 0.0001818136 + Iter 3: RMS(Cart)= 0.0000208485 RMS(Int)= 0.0000534989 + Iter 4: RMS(Cart)= 0.0000085417 RMS(Int)= 0.0000231649 + Iter 5: RMS(Cart)= 0.0000046541 RMS(Int)= 0.0000121549 + Iter 6: RMS(Cart)= 0.0000024715 RMS(Int)= 0.0000065224 + Iter 7: RMS(Cart)= 0.0000013506 RMS(Int)= 0.0000035444 + Iter 8: RMS(Cart)= 0.0000007314 RMS(Int)= 0.0000019236 + Iter 9: RMS(Cart)= 0.0000003978 RMS(Int)= 0.0000010453 + Iter 10: RMS(Cart)= 0.0000002160 RMS(Int)= 0.0000005678 + Iter 11: RMS(Cart)= 0.0000001174 RMS(Int)= 0.0000003085 + Iter 12: RMS(Cart)= 0.0000000638 RMS(Int)= 0.0000001676 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0002260086 0.0000050000 NO + RMS gradient 0.0012102987 0.0001000000 NO + MAX gradient 0.0026093464 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1487606995 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0620 Max(Angles) 8.52 + Max(Dihed) 6.30 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2121 0.001774 0.0026 1.2147 + 2. B(H 2,C 1) 1.0637 0.000055 0.0004 1.0641 + 3. B(N 3,C 0) 3.2194 -0.000389 0.0565 3.2759 + 4. B(H 4,N 3) 1.0287 0.000609 0.0068 1.0356 + 5. B(H 4,C 0) 3.7378 0.000303 0.0076 3.7454 + 6. B(H 5,C 0) 3.7411 0.000278 0.0066 3.7476 + 7. B(H 5,N 3) 1.0291 0.000813 0.0044 1.0335 + 8. B(H 6,H 4) 2.8677 0.000053 -0.0163 2.8514 + 9. B(H 6,C 0) 1.0735 0.002609 0.0276 1.1010 + 10. B(H 6,H 5) 2.8748 0.000183 -0.0201 2.8547 + 11. B(H 6,N 3) 2.2442 -0.001489 0.0620 2.3061 + 12. A(C 1,C 0,N 3) 157.34 -0.000731 -0.03 157.31 + 13. A(N 3,C 0,H 6) 20.35 0.001143 -8.52 11.82 + 14. L(C 0,C 1,H 2,N 3, 1) 182.28 0.001227 -1.34 180.94 + 15. L(C 0,C 1,H 2,N 3, 2) 180.00 -0.000055 -0.02 179.97 + 16. A(C 0,N 3,H 5) 112.84 0.000103 -1.62 111.22 + 17. A(H 4,N 3,H 5) 100.82 -0.002510 -0.74 100.07 + 18. A(C 0,N 3,H 4) 112.63 0.000200 -1.60 111.03 + 19. D(H 4,N 3,C 0,H 6) 122.15 0.001266 -5.65 116.50 + 20. D(H 5,N 3,C 0,C 1) 58.57 -0.001274 6.30 64.87 + 21. D(H 5,N 3,C 0,H 6) -124.51 -0.001698 4.92 -119.59 + 22. D(H 4,N 3,C 0,C 1) -54.77 0.001690 -4.27 -59.04 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 12 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.069887 0.082571 -0.095969 + C -1.502869 1.028212 -0.723528 + H -1.897850 1.848915 -1.273666 + N 1.148506 -1.729094 1.492052 + H 1.954971 -1.930772 0.894483 + H 1.507432 -1.238818 2.312927 + H -0.574506 -0.700259 0.434800 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -2.021793 0.156037 -0.181355 + 1 C 6.0000 0 12.011 -2.840011 1.943039 -1.367270 + 2 H 1.0000 0 1.008 -3.586416 3.493944 -2.406880 + 3 N 7.0000 0 14.007 2.170363 -3.267514 2.819569 + 4 H 1.0000 0 1.008 3.694360 -3.648631 1.690329 + 5 H 1.0000 0 1.008 2.848634 -2.341027 4.370799 + 6 H 1.0000 0 1.008 -1.085659 -1.323298 0.821654 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.214718406504 0.00000000 0.00000000 + H 2 1 0 1.064055963202 179.05925363 0.00000000 + N 1 2 3 3.274936431183 157.31171972 179.55633011 + H 4 1 2 1.023790740201 111.07186469 303.58998536 + H 4 1 2 1.021290908659 111.23817934 62.24745114 + H 1 2 3 1.067680525050 173.21822428 169.08245735 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.295485118126 0.00000000 0.00000000 + H 2 1 0 2.010774361617 179.05925363 0.00000000 + N 1 2 3 6.188732960938 157.31171972 179.55633011 + H 4 1 2 1.934684117424 111.07186469 303.58998536 + H 4 1 2 1.929960120430 111.23817934 62.24745114 + H 1 2 3 2.017623790865 173.21822428 169.08245735 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1362 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4398 + la=0 lb=0: 284 shell pairs + la=1 lb=0: 377 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 219 shell pairs + la=2 lb=1: 151 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.832397839304 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.154e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4351317070 0.000000000000 0.00157399 0.00004703 0.0154706 0.7000 + 1 -132.4353958929 -0.000264185951 0.00157299 0.00004362 0.0125601 0.7000 + ***Turning on DIIS*** + 2 -132.4356117914 -0.000215898410 0.00443477 0.00011688 0.0099625 0.0000 + 3 -132.4359949049 -0.000383113512 0.00160350 0.00003839 0.0030566 0.0000 + 4 -132.4361479791 -0.000153074210 0.00075609 0.00002028 0.0010606 0.0000 + 5 -132.4361731485 -0.000025169461 0.00056612 0.00001719 0.0004339 0.0000 + 6 -132.4362542612 -0.000081112648 0.00015549 0.00000413 0.0002102 0.0000 + 7 -132.4363027267 -0.000048465538 0.00003544 0.00000111 0.0000752 0.0000 + 8 -132.4362844810 0.000018245680 0.00002497 0.00000078 0.0000585 0.0000 + 9 -132.4363041886 -0.000019707556 0.00002677 0.00000083 0.0000440 0.0000 + 10 -132.4362951435 0.000009045097 0.00002239 0.00000068 0.0000309 0.0000 + 11 -132.4362997956 -0.000004652093 0.00001728 0.00000055 0.0000213 0.0000 + 12 -132.4362966788 0.000003116832 0.00001874 0.00000065 0.0000149 0.0000 + 13 -132.4362970146 -0.000000335842 0.00001805 0.00000058 0.0000082 0.0000 + 14 -132.4362944585 0.000002556145 0.00001001 0.00000027 0.0000031 0.0000 + 15 -132.4362896839 0.000004774604 0.00000634 0.00000017 0.0000011 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + +Total Energy : -132.43628986 Eh -3603.77466 eV + Last Energy change ... -1.7419e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 5.6458e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759249 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009249 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.573410 a.u. -423.774 eV + 1( 2) : -11.229925 a.u. -305.582 eV + 2( 2) : -11.226052 a.u. -305.476 eV + 3( 2) : -1.052007 a.u. -28.627 eV + 4( 2) : -1.011361 a.u. -27.521 eV + 5( 2) : -0.751547 a.u. -20.451 eV + 6( 2) : -0.663109 a.u. -18.044 eV + 7( 2) : -0.641634 a.u. -17.460 eV + 8( 2) : -0.471529 a.u. -12.831 eV + 9( 2) : -0.393543 a.u. -10.709 eV + 10( 2) : -0.393518 a.u. -10.708 eV + 11( 1) : -0.182933 a.u. -4.978 eV alpha= -14.385 beta= 4.430 + 12( 0) : 0.129458 a.u. 3.523 eV + 13( 0) : 0.166126 a.u. 4.521 eV + 14( 0) : 0.182688 a.u. 4.971 eV + 15( 0) : 0.184743 a.u. 5.027 eV + 16( 0) : 0.201804 a.u. 5.491 eV + 17( 0) : 0.265165 a.u. 7.216 eV + 18( 0) : 0.331416 a.u. 9.018 eV + 19( 0) : 0.414682 a.u. 11.284 eV + 20( 0) : 0.429553 a.u. 11.689 eV + 21( 0) : 0.438689 a.u. 11.937 eV + 22( 0) : 0.484278 a.u. 13.178 eV + 23( 0) : 0.511732 a.u. 13.925 eV + 24( 0) : 0.556787 a.u. 15.151 eV + 25( 0) : 0.568998 a.u. 15.483 eV + 26( 0) : 0.601167 a.u. 16.359 eV + 27( 0) : 0.607226 a.u. 16.523 eV + 28( 0) : 0.659641 a.u. 17.950 eV + 29( 0) : 0.696373 a.u. 18.949 eV + 30( 0) : 0.703727 a.u. 19.149 eV + 31( 0) : 0.756562 a.u. 20.587 eV + 32( 0) : 0.776957 a.u. 21.142 eV + 33( 0) : 0.783830 a.u. 21.329 eV + 34( 0) : 0.789929 a.u. 21.495 eV + 35( 0) : 0.795663 a.u. 21.651 eV + 36( 0) : 0.834037 a.u. 22.695 eV + 37( 0) : 0.865425 a.u. 23.549 eV + 38( 0) : 0.888071 a.u. 24.166 eV + 39( 0) : 0.952064 a.u. 25.907 eV + 40( 0) : 1.011250 a.u. 27.518 eV + 41( 0) : 1.068292 a.u. 29.070 eV + 42( 0) : 1.108201 a.u. 30.156 eV + 43( 0) : 1.112313 a.u. 30.268 eV + 44( 0) : 1.130963 a.u. 30.775 eV + 45( 0) : 1.157750 a.u. 31.504 eV + 46( 0) : 1.165917 a.u. 31.726 eV + 47( 0) : 1.272583 a.u. 34.629 eV + 48( 0) : 1.409728 a.u. 38.361 eV + 49( 0) : 1.421214 a.u. 38.673 eV + 50( 0) : 1.465290 a.u. 39.873 eV + 51( 0) : 1.469497 a.u. 39.987 eV + 52( 0) : 1.530401 a.u. 41.644 eV + 53( 0) : 1.569724 a.u. 42.714 eV + 54( 0) : 1.633836 a.u. 44.459 eV + 55( 0) : 1.710623 a.u. 46.548 eV + 56( 0) : 1.719051 a.u. 46.778 eV + 57( 0) : 1.792224 a.u. 48.769 eV + 58( 0) : 1.799254 a.u. 48.960 eV + 59( 0) : 1.854920 a.u. 50.475 eV + 60( 0) : 1.933933 a.u. 52.625 eV + 61( 0) : 2.046908 a.u. 55.699 eV + 62( 0) : 2.344336 a.u. 63.793 eV + 63( 0) : 2.351402 a.u. 63.985 eV + 64( 0) : 2.523553 a.u. 68.669 eV + 65( 0) : 2.589383 a.u. 70.461 eV + 66( 0) : 2.648842 a.u. 72.079 eV + 67( 0) : 2.657908 a.u. 72.325 eV + 68( 0) : 2.711537 a.u. 73.785 eV + 69( 0) : 2.713937 a.u. 73.850 eV + 70( 0) : 2.797043 a.u. 76.111 eV + 71( 0) : 2.798963 a.u. 76.164 eV + 72( 0) : 2.834238 a.u. 77.124 eV + 73( 0) : 2.834245 a.u. 77.124 eV + 74( 0) : 3.029250 a.u. 82.430 eV + 75( 0) : 3.049622 a.u. 82.984 eV + 76( 0) : 3.146475 a.u. 85.620 eV + 77( 0) : 3.188005 a.u. 86.750 eV + 78( 0) : 3.211621 a.u. 87.393 eV + 79( 0) : 3.217711 a.u. 87.558 eV + 80( 0) : 3.228960 a.u. 87.864 eV + 81( 0) : 3.235558 a.u. 88.044 eV + 82( 0) : 3.241794 a.u. 88.214 eV + 83( 0) : 3.250822 a.u. 88.459 eV + 84( 0) : 3.250967 a.u. 88.463 eV + 85( 0) : 3.293250 a.u. 89.614 eV + 86( 0) : 3.320744 a.u. 90.362 eV + 87( 0) : 3.322201 a.u. 90.402 eV + 88( 0) : 3.357249 a.u. 91.355 eV + 89( 0) : 3.401529 a.u. 92.560 eV + 90( 0) : 3.414738 a.u. 92.920 eV + 91( 0) : 3.461877 a.u. 94.202 eV + 92( 0) : 3.480506 a.u. 94.709 eV + 93( 0) : 3.509004 a.u. 95.485 eV + 94( 0) : 3.528831 a.u. 96.024 eV + 95( 0) : 3.538462 a.u. 96.286 eV + 96( 0) : 3.612286 a.u. 98.295 eV + 97( 0) : 3.659294 a.u. 99.574 eV + 98( 0) : 3.758452 a.u. 102.273 eV + 99( 0) : 3.787553 a.u. 103.065 eV + 100( 0) : 3.817481 a.u. 103.879 eV + 101( 0) : 3.886868 a.u. 105.767 eV + 102( 0) : 3.918716 a.u. 106.634 eV + 103( 0) : 3.920901 a.u. 106.693 eV + 104( 0) : 3.994144 a.u. 108.686 eV + 105( 0) : 4.023904 a.u. 109.496 eV + 106( 0) : 4.100263 a.u. 111.574 eV + 107( 0) : 4.167313 a.u. 113.398 eV + 108( 0) : 4.199396 a.u. 114.271 eV + 109( 0) : 4.213873 a.u. 114.665 eV + 110( 0) : 4.226464 a.u. 115.008 eV + 111( 0) : 4.289912 a.u. 116.734 eV + 112( 0) : 4.330283 a.u. 117.833 eV + 113( 0) : 4.411993 a.u. 120.056 eV + 114( 0) : 4.456773 a.u. 121.275 eV + 115( 0) : 4.498554 a.u. 122.412 eV + 116( 0) : 4.503550 a.u. 122.548 eV + 117( 0) : 4.508217 a.u. 122.675 eV + 118( 0) : 4.560480 a.u. 124.097 eV + 119( 0) : 4.602407 a.u. 125.238 eV + 120( 0) : 4.817235 a.u. 131.084 eV + 121( 0) : 4.920583 a.u. 133.896 eV + 122( 0) : 4.925716 a.u. 134.036 eV + 123( 0) : 4.936644 a.u. 134.333 eV + 124( 0) : 5.043618 a.u. 137.244 eV + 125( 0) : 5.061488 a.u. 137.730 eV + 126( 0) : 5.153520 a.u. 140.234 eV + 127( 0) : 5.278740 a.u. 143.642 eV + 128( 0) : 5.629242 a.u. 153.179 eV + 129( 0) : 5.800369 a.u. 157.836 eV + 130( 0) : 5.805680 a.u. 157.981 eV + 131( 0) : 5.840632 a.u. 158.932 eV + 132( 0) : 5.842708 a.u. 158.988 eV + 133( 0) : 5.920994 a.u. 161.118 eV + 134( 0) : 6.020479 a.u. 163.826 eV + 135( 0) : 6.119397 a.u. 166.517 eV + 136( 0) : 6.165569 a.u. 167.774 eV + 137( 0) : 6.281050 a.u. 170.916 eV + 138( 0) : 6.325808 a.u. 172.134 eV + 139( 0) : 6.330034 a.u. 172.249 eV + 140( 0) : 6.411132 a.u. 174.456 eV + 141( 0) : 6.855950 a.u. 186.560 eV + 142( 0) : 7.123843 a.u. 193.850 eV + 143( 0) : 9.700624 a.u. 263.967 eV + 144( 0) : 11.842648 a.u. 322.255 eV + 145( 0) : 16.525443 a.u. 449.680 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.248 sec +Reference energy ... -132.431315979 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 136496 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 17.896 sec +AO-integral generation ... 0.257 sec +Half transformation ... 2.705 sec +K-integral sorting ... 3.667 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 379069 b 0 skpd 0.049 s ( 0.000 ms/b) +: 504526 b 0 skpd 0.050 s ( 0.000 ms/b) +: 290035 b 0 skpd 0.044 s ( 0.000 ms/b) +: 90383 b 0 skpd 0.035 s ( 0.000 ms/b) +: 187511 b 0 skpd 0.033 s ( 0.000 ms/b) +: 201001 b 0 skpd 0.052 s ( 0.000 ms/b) +: 60705 b 0 skpd 0.027 s ( 0.000 ms/b) +: 64752 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33725 b 0 skpd 0.029 s ( 0.001 ms/b) +: 8094 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.618 sec +AO-integral generation ... 0.310 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.224 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.088 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.131 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064535450 +EMP2(bb)= -0.048729306 +EMP2(ab)= -0.386513973 +EMP2(a) = -0.001621868 +EMP2(b) = -0.001583358 + +Initial guess performed in 0.042 sec +E(0) ... -132.431315979 +E(MP2) ... -0.502983956 +Initial E(tot) ... -132.934299935 + ... 0.171331786 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.934347562 -0.503031583 -0.000047627 0.021866955 4.61 0.027493594 + *** Turning on DIIS *** + 1 -132.944782114 -0.513466134 -0.010434552 0.007580342 2.80 0.045681123 + 2 -132.958053861 -0.526737881 -0.013271747 0.003694762 2.87 0.050782595 + 3 -132.961446289 -0.530130309 -0.003392428 0.001904787 2.88 0.055439465 + 4 -132.962398669 -0.531082689 -0.000952380 0.000563107 2.90 0.057126269 + 5 -132.962536298 -0.531220319 -0.000137630 0.000202065 2.91 0.057435161 + 6 -132.962563414 -0.531247435 -0.000027116 0.000079089 3.36 0.057422750 + 7 -132.962565083 -0.531249104 -0.000001669 0.000044037 2.94 0.057387578 + 8 -132.962564301 -0.531248322 0.000000782 0.000023597 2.91 0.057370930 + 9 -132.962563952 -0.531247973 0.000000349 0.000019064 2.90 0.057365227 + 10 -132.962563843 -0.531247864 0.000000109 0.000015738 2.88 0.057364354 + 11 -132.962563776 -0.531247797 0.000000067 0.000012924 2.87 0.057365214 + 12 -132.962563869 -0.531247890 -0.000000093 0.000009543 2.91 0.057366203 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431315979 +E(CORR) ... -0.531247890 +E(TOT) ... -132.962563869 +Singles norm **1/2 ... 0.057366203 ( 0.031471517, 0.025894686) +T1 diagnostic ... 0.013913348 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 9b-> 15b 0.078255 + 10a-> 14a 10b-> 14b 0.071571 + 11a-> 15a 10b-> 14b 0.047550 + 10a-> 14a 9b-> 15b 0.045122 + 10a-> 26a 10b-> 14b 0.038708 + 10a-> 14a 10b-> 26b 0.037237 + 11a-> 15a 9b-> 25b 0.036941 + 10a-> 16a 10b-> 14b 0.032364 + 11a-> 14a 10a-> 15a 0.028813 + 11a-> 15a 10a-> 14a 0.028813 + 10b-> 15b 9b-> 14b 0.028779 + 10b-> 14b 9b-> 15b 0.028779 + 11a-> 27a 9b-> 15b 0.028735 + 10a-> 14a 10b-> 16b 0.027303 + 6a-> 29a 7b-> 29b 0.027186 + 10a-> 26a 10b-> 26b 0.025889 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022703237 + alpha-alpha-alpha ... -0.000529704 ( 2.3%) + alpha-alpha-beta ... -0.011598956 ( 51.1%) + alpha-beta -beta ... -0.010203992 ( 44.9%) + beta -beta -beta ... -0.000370586 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022703237 + +Final correlation energy ... -0.553951127 +E(CCSD) ... -132.962563869 +E(CCSD(T)) ... -132.985267106 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204913759 sqrt= 1.097685638 +W(HF) = 0.829934917 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 67.460 sec + +Fock Matrix Formation ... 0.248 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.695 sec ( 2.5%) +State Vector Update ... 0.100 sec ( 0.1%) +Sigma-vector construction ... 37.952 sec ( 56.3%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.126 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.346 sec ( 3.5% of sigma) + (4-ext) ... 26.205 sec ( 69.0% of sigma) + ... 1.508 sec ( 4.0% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.109 sec ( 0.3% of sigma) + Fock-dressing ... 2.459 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.140 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.049 sec ( 13.3% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.605 sec ( 11.3% of ALL) + I/O of integral and amplitudes ... 1.222 sec ( 16.1% of (T)) + External N**7 contributions ... 4.323 sec ( 56.9% of (T)) + Internal N**7 contributions ... 0.411 sec ( 5.4% of (T)) + N**6 triples energy contributions ... 1.582 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.985267106255 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001008889 -0.007785816 0.005077852 + 2 C : -0.001494101 0.005120402 -0.003253781 + 3 H : 0.000799704 0.000513070 -0.000355639 + 4 N : 0.008400921 0.001440108 0.003875210 + 5 H : -0.003286600 -0.001582598 -0.003922934 + 6 H : -0.005701946 0.000114503 -0.000081655 + 7 H : 0.002290911 0.002180331 -0.001339054 + +Norm of the cartesian gradient ... 0.016975810 +RMS gradient ... 0.003704425 +MAX gradient ... 0.008400921 + +------- +TIMINGS +------- + +Total numerical gradient time ... 882.695 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.985267106 Eh +Current gradient norm .... 0.016975810 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.961473491 +Lowest eigenvalues of augmented Hessian: + -0.001380448 0.000904507 0.001371198 0.001667184 0.003649019 +Length of the computed step .... 0.285912892 +The final length of the internal step .... 0.285912892 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0609568334 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0873831572 RMS(Int)= 0.0604264497 + Iter 1: RMS(Cart)= 0.0036520029 RMS(Int)= 0.0041760295 + Iter 2: RMS(Cart)= 0.0002330230 RMS(Int)= 0.0002150814 + Iter 3: RMS(Cart)= 0.0000206292 RMS(Int)= 0.0000259493 + Iter 4: RMS(Cart)= 0.0000017014 RMS(Int)= 0.0000021913 + Iter 5: RMS(Cart)= 0.0000002243 RMS(Int)= 0.0000004236 + Iter 6: RMS(Cart)= 0.0000000522 RMS(Int)= 0.0000001080 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0004304153 0.0000050000 NO + RMS gradient 0.0026250878 0.0001000000 NO + MAX gradient 0.0064980157 0.0003000000 NO + RMS step 0.0609568334 0.0020000000 NO + MAX step 0.1518045152 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0803 Max(Angles) 5.64 + Max(Dihed) 0.76 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2147 0.006498 -0.0011 1.2137 + 2. B(H 2,C 1) 1.0641 0.000283 -0.0002 1.0638 + 3. B(N 3,C 0) 3.2749 0.001912 0.0055 3.2804 + 4. B(H 4,N 3) 1.0238 0.001294 -0.0009 1.0229 + 5. B(H 4,C 0) 3.7662 -0.000229 0.0799 3.8461 + 6. B(H 5,C 0) 3.7672 -0.000286 0.0803 3.8475 + 7. B(H 5,N 3) 1.0213 -0.000446 0.0011 1.0224 + 8. B(H 6,H 4) 2.8502 -0.001663 0.0361 2.8863 + 9. B(H 6,C 0) 1.0677 -0.002763 -0.0065 1.0612 + 10. B(H 6,H 5) 2.8551 -0.002018 0.0369 2.8921 + 11. B(H 6,N 3) 2.2683 0.001533 -0.0297 2.2386 + 12. A(C 1,C 0,N 3) 157.31 -0.005808 5.64 162.96 + 13. A(N 3,C 0,H 6) 16.06 -0.003592 -0.10 15.96 + 14. L(C 0,C 1,H 2,N 3, 1) 180.94 -0.001890 0.84 181.78 + 15. L(C 0,C 1,H 2,N 3, 2) 179.97 -0.000070 0.01 179.98 + 16. A(C 0,N 3,H 5) 111.24 -0.001198 4.45 115.68 + 17. A(H 4,N 3,H 5) 106.67 0.004376 -1.14 105.53 + 18. A(C 0,N 3,H 4) 111.07 -0.001806 4.46 115.53 + 19. D(H 4,N 3,C 0,H 6) 119.14 -0.002054 0.71 119.85 + 20. D(H 5,N 3,C 0,C 1) 62.25 0.002011 -0.76 61.49 + 21. D(H 5,N 3,C 0,H 6) -122.20 0.001478 -0.66 -122.87 + 22. D(H 4,N 3,C 0,C 1) -56.41 -0.001521 0.62 -55.79 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 13 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.023019 0.147790 -0.118532 + C -1.533505 1.052698 -0.745847 + H -2.009684 1.829507 -1.294995 + N 1.138649 -1.726765 1.488223 + H 1.975214 -1.991526 0.953936 + H 1.537942 -1.312563 2.338841 + H -0.519799 -0.638386 0.419474 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.933225 0.279282 -0.223993 + 1 C 6.0000 0 12.011 -2.897904 1.989310 -1.409446 + 2 H 1.0000 0 1.008 -3.797752 3.457267 -2.447187 + 3 N 7.0000 0 14.007 2.151734 -3.263112 2.812333 + 4 H 1.0000 0 1.008 3.732614 -3.763438 1.802677 + 5 H 1.0000 0 1.008 2.906290 -2.480385 4.419770 + 6 H 1.0000 0 1.008 -0.982278 -1.206375 0.792691 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.213662817002 0.00000000 0.00000000 + H 2 1 0 1.063834381595 178.21897939 0.00000000 + N 1 2 3 3.281527397399 162.95560029 179.88843882 + H 4 1 2 1.027328248211 115.40355630 303.02352563 + H 4 1 2 1.026912985348 115.55045536 62.67130188 + H 1 2 3 1.077382459852 177.01270455 158.78887754 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.293490343057 0.00000000 0.00000000 + H 2 1 0 2.010355633065 178.21897939 0.00000000 + N 1 2 3 6.201188082044 162.95560029 179.88843882 + H 4 1 2 1.941369038760 115.40355630 303.02352563 + H 4 1 2 1.940584305675 115.55045536 62.67130188 + H 1 2 3 2.035957790611 177.01270455 158.78887754 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1356 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4378 + la=0 lb=0: 282 shell pairs + la=1 lb=0: 375 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 219 shell pairs + la=2 lb=1: 149 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.668029454350 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.066e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4313428333 0.000000000000 0.00161474 0.00007065 0.0384272 0.7000 + 1 -132.4323477733 -0.001004940030 0.00143678 0.00005979 0.0310417 0.7000 + ***Turning on DIIS*** + 2 -132.4331941593 -0.000846386009 0.00376170 0.00015493 0.0245418 0.0000 + 3 -132.4361482580 -0.002954098646 0.00177121 0.00005549 0.0074170 0.0000 + 4 -132.4355520451 0.000596212888 0.00146252 0.00003954 0.0054167 0.0000 + 5 -132.4362169543 -0.000664909235 0.00132532 0.00003313 0.0041441 0.0000 + 6 -132.4360402868 0.000176667518 0.00114537 0.00002865 0.0031717 0.0000 + 7 -132.4357013872 0.000338899614 0.00146740 0.00003593 0.0024885 0.0000 + 8 -132.4353130715 0.000388315679 0.00204251 0.00004852 0.0017919 0.0000 + 9 -132.4356445010 -0.000331429467 0.00141155 0.00003407 0.0010167 0.0000 + 10 -132.4361100191 -0.000465518155 0.00121306 0.00002727 0.0006039 0.0000 + 11 -132.4365960264 -0.000486007311 0.00017221 0.00000349 0.0001204 0.0000 + 12 -132.4366642498 -0.000068223347 0.00004702 0.00000154 0.0000621 0.0000 + 13 -132.4366782632 -0.000014013455 0.00002781 0.00000091 0.0000314 0.0000 + 14 -132.4366647267 0.000013536545 0.00001074 0.00000037 0.0000112 0.0000 + 15 -132.4366650840 -0.000000357260 0.00000292 0.00000011 0.0000029 0.0000 + 16 -132.4366634440 0.000001639915 0.00000241 0.00000006 0.0000019 0.0000 + 17 -132.4366623316 0.000001112483 0.00000295 0.00000008 0.0000013 0.0000 + 18 -132.4366620803 0.000000251210 0.00000381 0.00000011 0.0000011 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + +Total Energy : -132.43666232 Eh -3603.78479 eV + Last Energy change ... -2.4235e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9170e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759337 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009337 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.576760 a.u. -423.865 eV + 1( 2) : -11.228103 a.u. -305.532 eV + 2( 2) : -11.224505 a.u. -305.434 eV + 3( 2) : -1.054085 a.u. -28.683 eV + 4( 2) : -1.009729 a.u. -27.476 eV + 5( 2) : -0.748321 a.u. -20.363 eV + 6( 2) : -0.660407 a.u. -17.971 eV + 7( 2) : -0.632373 a.u. -17.208 eV + 8( 2) : -0.479106 a.u. -13.037 eV + 9( 2) : -0.392117 a.u. -10.670 eV + 10( 2) : -0.392104 a.u. -10.670 eV + 11( 1) : -0.184465 a.u. -5.020 eV alpha= -14.437 beta= 4.398 + 12( 0) : 0.128088 a.u. 3.485 eV + 13( 0) : 0.166618 a.u. 4.534 eV + 14( 0) : 0.185004 a.u. 5.034 eV + 15( 0) : 0.187126 a.u. 5.092 eV + 16( 0) : 0.200977 a.u. 5.469 eV + 17( 0) : 0.264072 a.u. 7.186 eV + 18( 0) : 0.334100 a.u. 9.091 eV + 19( 0) : 0.412301 a.u. 11.219 eV + 20( 0) : 0.427043 a.u. 11.620 eV + 21( 0) : 0.440759 a.u. 11.994 eV + 22( 0) : 0.480423 a.u. 13.073 eV + 23( 0) : 0.513439 a.u. 13.971 eV + 24( 0) : 0.563237 a.u. 15.326 eV + 25( 0) : 0.573018 a.u. 15.593 eV + 26( 0) : 0.602549 a.u. 16.396 eV + 27( 0) : 0.611683 a.u. 16.645 eV + 28( 0) : 0.652159 a.u. 17.746 eV + 29( 0) : 0.694700 a.u. 18.904 eV + 30( 0) : 0.697441 a.u. 18.978 eV + 31( 0) : 0.761178 a.u. 20.713 eV + 32( 0) : 0.785069 a.u. 21.363 eV + 33( 0) : 0.786220 a.u. 21.394 eV + 34( 0) : 0.793053 a.u. 21.580 eV + 35( 0) : 0.801434 a.u. 21.808 eV + 36( 0) : 0.835295 a.u. 22.730 eV + 37( 0) : 0.841021 a.u. 22.885 eV + 38( 0) : 0.897109 a.u. 24.412 eV + 39( 0) : 0.945912 a.u. 25.740 eV + 40( 0) : 1.030145 a.u. 28.032 eV + 41( 0) : 1.075079 a.u. 29.254 eV + 42( 0) : 1.105330 a.u. 30.078 eV + 43( 0) : 1.107881 a.u. 30.147 eV + 44( 0) : 1.113107 a.u. 30.289 eV + 45( 0) : 1.155508 a.u. 31.443 eV + 46( 0) : 1.176297 a.u. 32.009 eV + 47( 0) : 1.284650 a.u. 34.957 eV + 48( 0) : 1.408745 a.u. 38.334 eV + 49( 0) : 1.416693 a.u. 38.550 eV + 50( 0) : 1.467156 a.u. 39.923 eV + 51( 0) : 1.476450 a.u. 40.176 eV + 52( 0) : 1.520339 a.u. 41.371 eV + 53( 0) : 1.561822 a.u. 42.499 eV + 54( 0) : 1.638355 a.u. 44.582 eV + 55( 0) : 1.701037 a.u. 46.288 eV + 56( 0) : 1.725254 a.u. 46.947 eV + 57( 0) : 1.788773 a.u. 48.675 eV + 58( 0) : 1.802636 a.u. 49.052 eV + 59( 0) : 1.848749 a.u. 50.307 eV + 60( 0) : 1.929308 a.u. 52.499 eV + 61( 0) : 2.062054 a.u. 56.111 eV + 62( 0) : 2.345277 a.u. 63.818 eV + 63( 0) : 2.349051 a.u. 63.921 eV + 64( 0) : 2.525182 a.u. 68.714 eV + 65( 0) : 2.569368 a.u. 69.916 eV + 66( 0) : 2.650479 a.u. 72.123 eV + 67( 0) : 2.706741 a.u. 73.654 eV + 68( 0) : 2.720460 a.u. 74.027 eV + 69( 0) : 2.721501 a.u. 74.056 eV + 70( 0) : 2.792369 a.u. 75.984 eV + 71( 0) : 2.793904 a.u. 76.026 eV + 72( 0) : 2.836267 a.u. 77.179 eV + 73( 0) : 2.836269 a.u. 77.179 eV + 74( 0) : 3.032850 a.u. 82.528 eV + 75( 0) : 3.039411 a.u. 82.707 eV + 76( 0) : 3.153662 a.u. 85.816 eV + 77( 0) : 3.181925 a.u. 86.585 eV + 78( 0) : 3.212083 a.u. 87.405 eV + 79( 0) : 3.226736 a.u. 87.804 eV + 80( 0) : 3.227738 a.u. 87.831 eV + 81( 0) : 3.237056 a.u. 88.085 eV + 82( 0) : 3.238524 a.u. 88.125 eV + 83( 0) : 3.252913 a.u. 88.516 eV + 84( 0) : 3.253154 a.u. 88.523 eV + 85( 0) : 3.279808 a.u. 89.248 eV + 86( 0) : 3.313385 a.u. 90.162 eV + 87( 0) : 3.314324 a.u. 90.187 eV + 88( 0) : 3.318013 a.u. 90.288 eV + 89( 0) : 3.404581 a.u. 92.643 eV + 90( 0) : 3.434899 a.u. 93.468 eV + 91( 0) : 3.472993 a.u. 94.505 eV + 92( 0) : 3.480761 a.u. 94.716 eV + 93( 0) : 3.499337 a.u. 95.222 eV + 94( 0) : 3.515323 a.u. 95.657 eV + 95( 0) : 3.533715 a.u. 96.157 eV + 96( 0) : 3.614894 a.u. 98.366 eV + 97( 0) : 3.679390 a.u. 100.121 eV + 98( 0) : 3.753213 a.u. 102.130 eV + 99( 0) : 3.770545 a.u. 102.602 eV + 100( 0) : 3.800050 a.u. 103.405 eV + 101( 0) : 3.882339 a.u. 105.644 eV + 102( 0) : 3.913887 a.u. 106.502 eV + 103( 0) : 3.915780 a.u. 106.554 eV + 104( 0) : 4.006504 a.u. 109.023 eV + 105( 0) : 4.013921 a.u. 109.224 eV + 106( 0) : 4.102889 a.u. 111.645 eV + 107( 0) : 4.150707 a.u. 112.946 eV + 108( 0) : 4.195914 a.u. 114.177 eV + 109( 0) : 4.214695 a.u. 114.688 eV + 110( 0) : 4.229032 a.u. 115.078 eV + 111( 0) : 4.286877 a.u. 116.652 eV + 112( 0) : 4.326861 a.u. 117.740 eV + 113( 0) : 4.393250 a.u. 119.546 eV + 114( 0) : 4.457595 a.u. 121.297 eV + 115( 0) : 4.503839 a.u. 122.556 eV + 116( 0) : 4.508766 a.u. 122.690 eV + 117( 0) : 4.512026 a.u. 122.778 eV + 118( 0) : 4.564989 a.u. 124.220 eV + 119( 0) : 4.622576 a.u. 125.787 eV + 120( 0) : 4.813286 a.u. 130.976 eV + 121( 0) : 4.902422 a.u. 133.402 eV + 122( 0) : 4.902798 a.u. 133.412 eV + 123( 0) : 4.944053 a.u. 134.535 eV + 124( 0) : 5.033193 a.u. 136.960 eV + 125( 0) : 5.058925 a.u. 137.660 eV + 126( 0) : 5.152925 a.u. 140.218 eV + 127( 0) : 5.311862 a.u. 144.543 eV + 128( 0) : 5.636042 a.u. 153.365 eV + 129( 0) : 5.775647 a.u. 157.163 eV + 130( 0) : 5.790684 a.u. 157.573 eV + 131( 0) : 5.797614 a.u. 157.761 eV + 132( 0) : 5.824296 a.u. 158.487 eV + 133( 0) : 5.869630 a.u. 159.721 eV + 134( 0) : 6.006724 a.u. 163.451 eV + 135( 0) : 6.132669 a.u. 166.878 eV + 136( 0) : 6.186877 a.u. 168.353 eV + 137( 0) : 6.245402 a.u. 169.946 eV + 138( 0) : 6.329998 a.u. 172.248 eV + 139( 0) : 6.334058 a.u. 172.358 eV + 140( 0) : 6.407616 a.u. 174.360 eV + 141( 0) : 6.850562 a.u. 186.413 eV + 142( 0) : 7.148225 a.u. 194.513 eV + 143( 0) : 9.652376 a.u. 262.655 eV + 144( 0) : 11.720759 a.u. 318.938 eV + 145( 0) : 16.593618 a.u. 451.535 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.257 sec +Reference energy ... -132.431682972 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 136496 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 10.230 sec +AO-integral generation ... 0.255 sec +Half transformation ... 1.843 sec +K-integral sorting ... 3.443 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 379069 b 0 skpd 0.048 s ( 0.000 ms/b) +: 504526 b 0 skpd 0.049 s ( 0.000 ms/b) +: 290035 b 0 skpd 0.043 s ( 0.000 ms/b) +: 90383 b 0 skpd 0.035 s ( 0.000 ms/b) +: 187511 b 0 skpd 0.031 s ( 0.000 ms/b) +: 201001 b 0 skpd 0.050 s ( 0.000 ms/b) +: 60705 b 0 skpd 0.027 s ( 0.000 ms/b) +: 64752 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33725 b 0 skpd 0.029 s ( 0.001 ms/b) +: 8094 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.639 sec +AO-integral generation ... 0.302 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.251 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.097 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.129 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064553069 +EMP2(bb)= -0.048764388 +EMP2(ab)= -0.386748217 +EMP2(a) = -0.001623934 +EMP2(b) = -0.001584407 + +Initial guess performed in 0.042 sec +E(0) ... -132.431682972 +E(MP2) ... -0.503274015 +Initial E(tot) ... -132.934956987 + ... 0.171574827 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935004420 -0.503321448 -0.000047433 0.021856385 3.70 0.027511028 + *** Turning on DIIS *** + 1 -132.945468560 -0.513785588 -0.010464140 0.007416425 2.83 0.045685934 + 2 -132.958769972 -0.527087000 -0.013301412 0.003610181 2.89 0.050808405 + 3 -132.962179675 -0.530496703 -0.003409702 0.001859283 2.85 0.055471155 + 4 -132.963132097 -0.531449125 -0.000952423 0.000549256 2.88 0.057158399 + 5 -132.963269086 -0.531586114 -0.000136989 0.000185692 2.88 0.057469108 + 6 -132.963296180 -0.531613208 -0.000027094 0.000074633 2.93 0.057457980 + 7 -132.963297839 -0.531614867 -0.000001659 0.000038454 2.96 0.057422671 + 8 -132.963297019 -0.531614047 0.000000820 0.000027968 2.91 0.057405814 + 9 -132.963296655 -0.531613684 0.000000363 0.000023102 2.92 0.057399946 + 10 -132.963296529 -0.531613557 0.000000127 0.000018721 2.87 0.057399090 + 11 -132.963296444 -0.531613472 0.000000085 0.000014843 2.90 0.057400104 + 12 -132.963296538 -0.531613566 -0.000000094 0.000009947 2.90 0.057401396 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431682972 +E(CORR) ... -0.531613566 +E(TOT) ... -132.963296538 +Singles norm **1/2 ... 0.057401396 ( 0.031535161, 0.025866235) +T1 diagnostic ... 0.013921883 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 9b-> 15b 0.076806 + 10a-> 14a 10b-> 14b 0.071788 + 11a-> 15a 10b-> 14b 0.047483 + 10a-> 14a 9b-> 15b 0.045401 + 10a-> 26a 10b-> 14b 0.038909 + 10a-> 14a 10b-> 26b 0.033138 + 10a-> 16a 10b-> 14b 0.030624 + 11a-> 15a 9b-> 25b 0.030025 + 11a-> 27a 9b-> 15b 0.029268 + 10b-> 14b 9b-> 15b 0.029103 + 10b-> 15b 9b-> 14b 0.029103 + 11a-> 14a 10a-> 15a 0.028909 + 11a-> 15a 10a-> 14a 0.028909 + 10a-> 26a 9b-> 15b 0.025198 + 10a-> 14a 10b-> 16b 0.025015 + 11a-> 21a 9b-> 21b 0.024645 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022745039 + alpha-alpha-alpha ... -0.000530481 ( 2.3%) + alpha-alpha-beta ... -0.011624151 ( 51.1%) + alpha-beta -beta ... -0.010219353 ( 44.9%) + beta -beta -beta ... -0.000371055 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022745039 + +Final correlation energy ... -0.554358605 +E(CCSD) ... -132.963296538 +E(CCSD(T)) ... -132.986041577 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.205317961 sqrt= 1.097869738 +W(HF) = 0.829656598 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 58.204 sec + +Fock Matrix Formation ... 0.257 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.677 sec ( 2.9%) +State Vector Update ... 0.103 sec ( 0.2%) +Sigma-vector construction ... 36.654 sec ( 63.0%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.123 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (2-ext) ... 1.340 sec ( 3.7% of sigma) + (4-ext) ... 24.860 sec ( 67.8% of sigma) + ... 1.420 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.116 sec ( 0.3% of sigma) + Fock-dressing ... 2.556 sec ( 7.0% of sigma) + (ik|jl)-dressing ... 0.140 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.058 sec ( 13.8% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.634 sec ( 13.1% of ALL) + I/O of integral and amplitudes ... 1.198 sec ( 15.7% of (T)) + External N**7 contributions ... 4.369 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.397 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.601 sec ( 21.0% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986041576506 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001961884 0.000261757 0.000502588 + 2 C : -0.000873843 0.003920235 -0.002426768 + 3 H : -0.000241895 -0.000104552 -0.000274598 + 4 N : -0.001969148 -0.001166798 0.000288999 + 5 H : 0.000817811 0.000584850 -0.000401878 + 6 H : 0.000550595 0.000725291 -0.000105284 + 7 H : 0.003678363 -0.004220783 0.002416943 + +Norm of the cartesian gradient ... 0.008417726 +RMS gradient ... 0.001836898 +MAX gradient ... 0.004220783 + +------- +TIMINGS +------- + +Total numerical gradient time ... 881.972 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.986041577 Eh +Current gradient norm .... 0.008417726 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.979359393 +Lowest eigenvalues of augmented Hessian: + -0.000191383 0.000868956 0.001370866 0.001709520 0.003605234 +Length of the computed step .... 0.206386586 +The final length of the internal step .... 0.206386586 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0440017680 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0302938163 RMS(Int)= 0.0440184204 + Iter 1: RMS(Cart)= 0.0002121134 RMS(Int)= 0.0002482056 + Iter 2: RMS(Cart)= 0.0000042799 RMS(Int)= 0.0000075537 + Iter 3: RMS(Cart)= 0.0000001691 RMS(Int)= 0.0000005519 + Iter 4: RMS(Cart)= 0.0000000421 RMS(Int)= 0.0000001283 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0007744703 0.0000050000 NO + RMS gradient 0.0014464781 0.0001000000 NO + MAX gradient 0.0047111980 0.0003000000 NO + RMS step 0.0440017680 0.0020000000 NO + MAX step 0.0962494017 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0509 Max(Angles) 1.29 + Max(Dihed) 0.83 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2137 0.004711 -0.0007 1.2130 + 2. B(H 2,C 1) 1.0638 0.000174 -0.0001 1.0637 + 3. B(N 3,C 0) 3.2815 0.001059 0.0304 3.3120 + 4. B(H 4,N 3) 1.0273 0.000941 0.0005 1.0279 + 5. B(H 4,C 0) 3.8362 0.000684 0.0429 3.8790 + 6. B(H 5,C 0) 3.8379 0.000643 0.0428 3.8807 + 7. B(H 5,N 3) 1.0269 0.000659 0.0009 1.0279 + 8. B(H 6,H 4) 2.8882 -0.000895 0.0509 2.9391 + 9. B(H 6,C 0) 1.0774 0.003313 -0.0005 1.0769 + 10. B(H 6,H 5) 2.8936 -0.000888 0.0485 2.9421 + 11. B(H 6,N 3) 2.2533 -0.001288 0.0441 2.2973 + 12. A(C 1,C 0,N 3) 162.96 -0.001586 1.29 164.24 + 13. A(N 3,C 0,H 6) 14.30 0.001027 0.07 14.37 + 14. L(C 0,C 1,H 2,N 3, 1) 181.78 0.000504 -0.11 181.67 + 15. L(C 0,C 1,H 2,N 3, 2) 179.98 -0.000042 -0.00 179.98 + 16. A(C 0,N 3,H 5) 115.55 -0.000537 0.96 116.51 + 17. A(H 4,N 3,H 5) 102.60 -0.000222 -0.37 102.22 + 18. A(C 0,N 3,H 4) 115.40 -0.000627 0.98 116.38 + 19. D(H 4,N 3,C 0,H 6) 118.67 0.000459 -0.33 118.34 + 20. D(H 5,N 3,C 0,C 1) 62.67 -0.000472 0.83 63.50 + 21. D(H 5,N 3,C 0,H 6) -121.69 -0.000802 0.78 -120.90 + 22. D(H 4,N 3,C 0,C 1) -56.98 0.000788 -0.28 -57.26 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 14 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -1.018987 0.170523 -0.128627 + C -1.548103 1.063677 -0.756031 + H -2.038870 1.831221 -1.305187 + N 1.154091 -1.732956 1.495741 + H 1.992621 -2.015080 0.972872 + H 1.554981 -1.337461 2.354921 + H -0.529935 -0.619169 0.407410 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.925606 0.322241 -0.243070 + 1 C 6.0000 0 12.011 -2.925490 2.010058 -1.428692 + 2 H 1.0000 0 1.008 -3.852905 3.460506 -2.466445 + 3 N 7.0000 0 14.007 2.180915 -3.274813 2.826540 + 4 H 1.0000 0 1.008 3.765508 -3.807949 1.838462 + 5 H 1.0000 0 1.008 2.938488 -2.527434 4.450157 + 6 H 1.0000 0 1.008 -1.001431 -1.170059 0.769893 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.212981368178 0.00000000 0.00000000 + H 2 1 0 1.063742295982 178.32770395 0.00000000 + N 1 2 3 3.314222291112 164.24413756 179.87619617 + H 4 1 2 1.027676084778 116.31500267 302.77125752 + H 4 1 2 1.027288555595 116.40263805 63.47364221 + H 1 2 3 1.072436759447 178.48891965 132.00108802 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.292202591405 0.00000000 0.00000000 + H 2 1 0 2.010181616475 178.32770395 0.00000000 + N 1 2 3 6.262972477139 164.24413756 179.87619617 + H 4 1 2 1.942026354610 116.31500267 302.77125752 + H 4 1 2 1.941294030586 116.40263805 63.47364221 + H 1 2 3 2.026611771304 178.48891965 132.00108802 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1352 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4363 + la=0 lb=0: 281 shell pairs + la=1 lb=0: 375 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 216 shell pairs + la=2 lb=1: 149 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.509840206192 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.053e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4367895129 0.000000000000 0.00111604 0.00002569 0.0090793 0.7000 + 1 -132.4368468280 -0.000057315045 0.00093714 0.00002200 0.0073307 0.7000 + ***Turning on DIIS*** + 2 -132.4368946718 -0.000047843884 0.00228800 0.00005541 0.0057903 0.0000 + 3 -132.4366006442 0.000294027630 0.00040629 0.00001301 0.0017097 0.0000 + 4 -132.4371074715 -0.000506827250 0.00030597 0.00000803 0.0012247 0.0000 + 5 -132.4371069298 0.000000541697 0.00038198 0.00000958 0.0009549 0.0000 + 6 -132.4369535753 0.000153354426 0.00034093 0.00000830 0.0006680 0.0000 + 7 -132.4369225751 0.000031000272 0.00043982 0.00001077 0.0004718 0.0000 + 8 -132.4368521846 0.000070390504 0.00050227 0.00001194 0.0002677 0.0000 + 9 -132.4369643041 -0.000112119555 0.00022300 0.00000526 0.0001040 0.0000 + 10 -132.4370622251 -0.000097920990 0.00004617 0.00000107 0.0000354 0.0000 + 11 -132.4370800429 -0.000017817792 0.00000831 0.00000020 0.0000098 0.0000 + 12 -132.4370827139 -0.000002671035 0.00000141 0.00000004 0.0000020 0.0000 + 13 -132.4370846758 -0.000001961859 0.00000063 0.00000002 0.0000012 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -132.43708314 Eh -3603.79625 eV + Last Energy change ... 1.5361e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4295e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759346 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009346 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.576370 a.u. -423.855 eV + 1( 2) : -11.228028 a.u. -305.530 eV + 2( 2) : -11.224379 a.u. -305.431 eV + 3( 2) : -1.053444 a.u. -28.666 eV + 4( 2) : -1.010223 a.u. -27.490 eV + 5( 2) : -0.749237 a.u. -20.388 eV + 6( 2) : -0.661462 a.u. -17.999 eV + 7( 2) : -0.630949 a.u. -17.169 eV + 8( 2) : -0.479119 a.u. -13.038 eV + 9( 2) : -0.392471 a.u. -10.680 eV + 10( 2) : -0.392450 a.u. -10.679 eV + 11( 1) : -0.183803 a.u. -5.002 eV alpha= -14.421 beta= 4.418 + 12( 0) : 0.128112 a.u. 3.486 eV + 13( 0) : 0.166354 a.u. 4.527 eV + 14( 0) : 0.185325 a.u. 5.043 eV + 15( 0) : 0.187210 a.u. 5.094 eV + 16( 0) : 0.200999 a.u. 5.469 eV + 17( 0) : 0.261868 a.u. 7.126 eV + 18( 0) : 0.333289 a.u. 9.069 eV + 19( 0) : 0.412404 a.u. 11.222 eV + 20( 0) : 0.427412 a.u. 11.630 eV + 21( 0) : 0.441126 a.u. 12.004 eV + 22( 0) : 0.479536 a.u. 13.049 eV + 23( 0) : 0.511558 a.u. 13.920 eV + 24( 0) : 0.564616 a.u. 15.364 eV + 25( 0) : 0.573406 a.u. 15.603 eV + 26( 0) : 0.602002 a.u. 16.381 eV + 27( 0) : 0.613816 a.u. 16.703 eV + 28( 0) : 0.651823 a.u. 17.737 eV + 29( 0) : 0.695034 a.u. 18.913 eV + 30( 0) : 0.696521 a.u. 18.953 eV + 31( 0) : 0.760462 a.u. 20.693 eV + 32( 0) : 0.785806 a.u. 21.383 eV + 33( 0) : 0.786089 a.u. 21.391 eV + 34( 0) : 0.798854 a.u. 21.738 eV + 35( 0) : 0.802982 a.u. 21.850 eV + 36( 0) : 0.832409 a.u. 22.651 eV + 37( 0) : 0.836216 a.u. 22.755 eV + 38( 0) : 0.895841 a.u. 24.377 eV + 39( 0) : 0.940290 a.u. 25.587 eV + 40( 0) : 1.034783 a.u. 28.158 eV + 41( 0) : 1.076628 a.u. 29.297 eV + 42( 0) : 1.099116 a.u. 29.908 eV + 43( 0) : 1.107229 a.u. 30.129 eV + 44( 0) : 1.111618 a.u. 30.249 eV + 45( 0) : 1.154904 a.u. 31.427 eV + 46( 0) : 1.176009 a.u. 32.001 eV + 47( 0) : 1.280742 a.u. 34.851 eV + 48( 0) : 1.408487 a.u. 38.327 eV + 49( 0) : 1.417500 a.u. 38.572 eV + 50( 0) : 1.470516 a.u. 40.015 eV + 51( 0) : 1.478553 a.u. 40.233 eV + 52( 0) : 1.517404 a.u. 41.291 eV + 53( 0) : 1.559461 a.u. 42.435 eV + 54( 0) : 1.637974 a.u. 44.572 eV + 55( 0) : 1.700516 a.u. 46.273 eV + 56( 0) : 1.719963 a.u. 46.803 eV + 57( 0) : 1.783663 a.u. 48.536 eV + 58( 0) : 1.803805 a.u. 49.084 eV + 59( 0) : 1.848868 a.u. 50.310 eV + 60( 0) : 1.917552 a.u. 52.179 eV + 61( 0) : 2.061381 a.u. 56.093 eV + 62( 0) : 2.344833 a.u. 63.806 eV + 63( 0) : 2.348666 a.u. 63.910 eV + 64( 0) : 2.522850 a.u. 68.650 eV + 65( 0) : 2.563082 a.u. 69.745 eV + 66( 0) : 2.650470 a.u. 72.123 eV + 67( 0) : 2.716170 a.u. 73.911 eV + 68( 0) : 2.724423 a.u. 74.135 eV + 69( 0) : 2.726226 a.u. 74.184 eV + 70( 0) : 2.789394 a.u. 75.903 eV + 71( 0) : 2.791122 a.u. 75.950 eV + 72( 0) : 2.836112 a.u. 77.175 eV + 73( 0) : 2.836113 a.u. 77.175 eV + 74( 0) : 3.031781 a.u. 82.499 eV + 75( 0) : 3.034457 a.u. 82.572 eV + 76( 0) : 3.155337 a.u. 85.861 eV + 77( 0) : 3.185186 a.u. 86.673 eV + 78( 0) : 3.212987 a.u. 87.430 eV + 79( 0) : 3.227546 a.u. 87.826 eV + 80( 0) : 3.228315 a.u. 87.847 eV + 81( 0) : 3.238679 a.u. 88.129 eV + 82( 0) : 3.238918 a.u. 88.135 eV + 83( 0) : 3.250562 a.u. 88.452 eV + 84( 0) : 3.250618 a.u. 88.454 eV + 85( 0) : 3.275474 a.u. 89.130 eV + 86( 0) : 3.308014 a.u. 90.016 eV + 87( 0) : 3.313297 a.u. 90.159 eV + 88( 0) : 3.314484 a.u. 90.192 eV + 89( 0) : 3.404260 a.u. 92.635 eV + 90( 0) : 3.438913 a.u. 93.578 eV + 91( 0) : 3.478821 a.u. 94.664 eV + 92( 0) : 3.484292 a.u. 94.812 eV + 93( 0) : 3.494577 a.u. 95.092 eV + 94( 0) : 3.507424 a.u. 95.442 eV + 95( 0) : 3.533638 a.u. 96.155 eV + 96( 0) : 3.602722 a.u. 98.035 eV + 97( 0) : 3.681930 a.u. 100.190 eV + 98( 0) : 3.752999 a.u. 102.124 eV + 99( 0) : 3.768974 a.u. 102.559 eV + 100( 0) : 3.798510 a.u. 103.363 eV + 101( 0) : 3.882571 a.u. 105.650 eV + 102( 0) : 3.917880 a.u. 106.611 eV + 103( 0) : 3.919200 a.u. 106.647 eV + 104( 0) : 3.999453 a.u. 108.831 eV + 105( 0) : 4.013156 a.u. 109.204 eV + 106( 0) : 4.103472 a.u. 111.661 eV + 107( 0) : 4.150377 a.u. 112.937 eV + 108( 0) : 4.193015 a.u. 114.098 eV + 109( 0) : 4.214853 a.u. 114.692 eV + 110( 0) : 4.228760 a.u. 115.070 eV + 111( 0) : 4.290576 a.u. 116.753 eV + 112( 0) : 4.326238 a.u. 117.723 eV + 113( 0) : 4.384492 a.u. 119.308 eV + 114( 0) : 4.458780 a.u. 121.330 eV + 115( 0) : 4.506734 a.u. 122.634 eV + 116( 0) : 4.514707 a.u. 122.851 eV + 117( 0) : 4.515191 a.u. 122.865 eV + 118( 0) : 4.564847 a.u. 124.216 eV + 119( 0) : 4.623995 a.u. 125.825 eV + 120( 0) : 4.813518 a.u. 130.982 eV + 121( 0) : 4.908319 a.u. 133.562 eV + 122( 0) : 4.909140 a.u. 133.584 eV + 123( 0) : 4.941250 a.u. 134.458 eV + 124( 0) : 5.030659 a.u. 136.891 eV + 125( 0) : 5.058089 a.u. 137.638 eV + 126( 0) : 5.163184 a.u. 140.497 eV + 127( 0) : 5.305263 a.u. 144.364 eV + 128( 0) : 5.628353 a.u. 153.155 eV + 129( 0) : 5.773429 a.u. 157.103 eV + 130( 0) : 5.799103 a.u. 157.802 eV + 131( 0) : 5.806007 a.u. 157.989 eV + 132( 0) : 5.825954 a.u. 158.532 eV + 133( 0) : 5.864401 a.u. 159.578 eV + 134( 0) : 6.005799 a.u. 163.426 eV + 135( 0) : 6.144190 a.u. 167.192 eV + 136( 0) : 6.189348 a.u. 168.421 eV + 137( 0) : 6.245542 a.u. 169.950 eV + 138( 0) : 6.336912 a.u. 172.436 eV + 139( 0) : 6.339130 a.u. 172.497 eV + 140( 0) : 6.412679 a.u. 174.498 eV + 141( 0) : 6.858247 a.u. 186.622 eV + 142( 0) : 7.149717 a.u. 194.554 eV + 143( 0) : 9.677227 a.u. 263.331 eV + 144( 0) : 11.705353 a.u. 318.519 eV + 145( 0) : 16.632025 a.u. 452.580 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.249 sec +Reference energy ... -132.432103851 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 135774 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.057 sec +AO-integral generation ... 0.253 sec +Half transformation ... 1.832 sec +K-integral sorting ... 3.195 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 375255 b 0 skpd 0.046 s ( 0.000 ms/b) +: 503030 b 0 skpd 0.049 s ( 0.000 ms/b) +: 289175 b 0 skpd 0.048 s ( 0.000 ms/b) +: 90115 b 0 skpd 0.037 s ( 0.000 ms/b) +: 186955 b 0 skpd 0.032 s ( 0.000 ms/b) +: 197715 b 0 skpd 0.050 s ( 0.000 ms/b) +: 60525 b 0 skpd 0.027 s ( 0.000 ms/b) +: 64560 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33625 b 0 skpd 0.029 s ( 0.001 ms/b) +: 8070 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.629 sec +AO-integral generation ... 0.308 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.234 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.127 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064491404 +EMP2(bb)= -0.048709329 +EMP2(ab)= -0.386574318 +EMP2(a) = -0.001623793 +EMP2(b) = -0.001584093 + +Initial guess performed in 0.043 sec +E(0) ... -132.432103851 +E(MP2) ... -0.502982937 +Initial E(tot) ... -132.935086788 + ... 0.171344095 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935134194 -0.503030343 -0.000047405 0.021841159 3.85 0.027508589 + *** Turning on DIIS *** + 1 -132.945678389 -0.513574538 -0.010544195 0.007013166 2.80 0.045627708 + 2 -132.958967526 -0.526863676 -0.013289138 0.003417875 2.86 0.050744378 + 3 -132.962369525 -0.530265674 -0.003401999 0.001764397 2.88 0.055383478 + 4 -132.963318398 -0.531214547 -0.000948873 0.000523304 2.87 0.057058453 + 5 -132.963454728 -0.531350878 -0.000136330 0.000199710 3.09 0.057363962 + 6 -132.963481528 -0.531377678 -0.000026800 0.000080329 2.88 0.057350885 + 7 -132.963483100 -0.531379249 -0.000001572 0.000040355 3.05 0.057314959 + 8 -132.963482266 -0.531378415 0.000000834 0.000024156 2.94 0.057297955 + 9 -132.963481912 -0.531378062 0.000000353 0.000019934 2.89 0.057291959 + 10 -132.963481791 -0.531377940 0.000000121 0.000016223 2.91 0.057290988 + 11 -132.963481724 -0.531377874 0.000000067 0.000013067 2.94 0.057291837 + 12 -132.963481815 -0.531377965 -0.000000091 0.000009183 2.90 0.057292887 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.432103851 +E(CORR) ... -0.531377965 +E(TOT) ... -132.963481815 +Singles norm **1/2 ... 0.057292887 ( 0.031499887, 0.025793000) +T1 diagnostic ... 0.013895566 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 9b-> 15b 0.072703 + 10a-> 14a 10b-> 14b 0.069250 + 11a-> 15a 10b-> 14b 0.045584 + 10a-> 14a 9b-> 15b 0.043825 + 10a-> 26a 10b-> 14b 0.037295 + 10a-> 14a 10b-> 25b 0.035634 + 10b-> 14b 9b-> 15b 0.029251 + 10b-> 15b 9b-> 14b 0.029251 + 11a-> 14a 10a-> 15a 0.029041 + 11a-> 15a 10a-> 14a 0.029041 + 11a-> 15a 9b-> 26b 0.028648 + 11a-> 27a 9b-> 15b 0.028046 + 10a-> 16a 10b-> 14b 0.027951 + 11a-> 15a 10b-> 15b 0.025280 + 10a-> 26a 10b-> 25b 0.024555 + 10a-> 26a 9b-> 15b 0.024418 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022691158 + alpha-alpha-alpha ... -0.000528658 ( 2.3%) + alpha-alpha-beta ... -0.011599157 ( 51.1%) + alpha-beta -beta ... -0.010193751 ( 44.9%) + beta -beta -beta ... -0.000369593 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022691158 + +Final correlation energy ... -0.554069122 +E(CCSD) ... -132.963481815 +E(CCSD(T)) ... -132.986172973 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.205073985 sqrt= 1.097758619 +W(HF) = 0.829824568 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 60.393 sec + +Fock Matrix Formation ... 0.249 sec ( 0.4%) +Initial Guess ... 0.043 sec ( 0.1%) +DIIS Solver ... 1.695 sec ( 2.8%) +State Vector Update ... 0.094 sec ( 0.2%) +Sigma-vector construction ... 37.063 sec ( 61.4%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.035 sec ( 0.1% of sigma) + (0-ext) ... 0.122 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (2-ext) ... 1.348 sec ( 3.6% of sigma) + (4-ext) ... 25.297 sec ( 68.3% of sigma) + ... 1.416 sec ( 3.8% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.013 sec ( 0.0% of sigma) + (1-ext) ... 0.113 sec ( 0.3% of sigma) + Fock-dressing ... 2.513 sec ( 6.8% of sigma) + (ik|jl)-dressing ... 0.140 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.093 sec ( 13.7% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.602 sec ( 12.6% of ALL) + I/O of integral and amplitudes ... 1.199 sec ( 15.8% of (T)) + External N**7 contributions ... 4.364 sec ( 57.4% of (T)) + Internal N**7 contributions ... 0.390 sec ( 5.1% of (T)) + N**6 triples energy contributions ... 1.579 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986172973157 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.000363867 -0.000578949 0.001580512 + 2 C : -0.000684073 0.003146577 -0.001971962 + 3 H : -0.000489023 -0.000318639 -0.000236778 + 4 N : -0.002504443 -0.001238062 0.000127164 + 5 H : 0.001185657 0.000617465 -0.000109329 + 6 H : 0.001009365 0.000632686 -0.000091566 + 7 H : 0.001118650 -0.002261078 0.000701959 + +Norm of the cartesian gradient ... 0.005960216 +RMS gradient ... 0.001300626 +MAX gradient ... 0.003146577 + +------- +TIMINGS +------- + +Total numerical gradient time ... 863.021 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.986172973 Eh +Current gradient norm .... 0.005960216 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.867480195 +Lowest eigenvalues of augmented Hessian: + -0.000359899 0.000611879 0.001370937 0.002587776 0.004203301 +Length of the computed step .... 0.573467524 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000360 + iter: 1 x= -0.000643 g= 843.936506 f(x)= 0.238865 + iter: 2 x= -0.000915 g= 325.681274 f(x)= 0.088756 + iter: 3 x= -0.001072 g= 163.449878 f(x)= 0.025514 + iter: 4 x= -0.001104 g= 117.507028 f(x)= 0.003853 + iter: 5 x= -0.001105 g= 110.154491 f(x)= 0.000122 + iter: 6 x= -0.001105 g= 109.916603 f(x)= 0.000000 + iter: 7 x= -0.001105 g= 109.916345 f(x)= 0.000000 +The output lambda is .... -0.001105 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0967603497 RMS(Int)= 0.0660117044 + Iter 1: RMS(Cart)= 0.0041764244 RMS(Int)= 0.0051870003 + Iter 2: RMS(Cart)= 0.0003268254 RMS(Int)= 0.0007785863 + Iter 3: RMS(Cart)= 0.0000956360 RMS(Int)= 0.0003271420 + Iter 4: RMS(Cart)= 0.0000411763 RMS(Int)= 0.0001495558 + Iter 5: RMS(Cart)= 0.0000183156 RMS(Int)= 0.0000699938 + Iter 6: RMS(Cart)= 0.0000083055 RMS(Int)= 0.0000333586 + Iter 7: RMS(Cart)= 0.0000038352 RMS(Int)= 0.0000161271 + Iter 8: RMS(Cart)= 0.0000017991 RMS(Int)= 0.0000078767 + Iter 9: RMS(Cart)= 0.0000008556 RMS(Int)= 0.0000038741 + Iter 10: RMS(Cart)= 0.0000004114 RMS(Int)= 0.0000019141 + Iter 11: RMS(Cart)= 0.0000001995 RMS(Int)= 0.0000009484 + Iter 12: RMS(Cart)= 0.0000000973 RMS(Int)= 0.0000004706 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001313967 0.0000050000 NO + RMS gradient 0.0010496260 0.0001000000 NO + MAX gradient 0.0037367287 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1617411700 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0856 Max(Angles) 5.30 + Max(Dihed) 3.04 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2130 0.003737 -0.0011 1.2119 + 2. B(H 2,C 1) 1.0637 0.000118 -0.0001 1.0636 + 3. B(N 3,C 0) 3.3142 0.000269 0.0331 3.3473 + 4. B(H 4,N 3) 1.0277 0.000829 0.0000 1.0277 + 5. B(H 4,C 0) 3.8807 0.000140 0.0856 3.9663 + 6. B(H 5,C 0) 3.8817 0.000100 0.0837 3.9654 + 7. B(H 5,N 3) 1.0273 0.000562 0.0001 1.0274 + 8. B(H 6,H 4) 2.9380 -0.000089 0.0269 2.9649 + 9. B(H 6,C 0) 1.0724 0.001832 -0.0054 1.0671 + 10. B(H 6,H 5) 2.9420 -0.000089 0.0251 2.9671 + 11. B(H 6,N 3) 2.2937 -0.000587 -0.0025 2.2912 + 12. A(C 1,C 0,N 3) 164.24 0.000132 5.30 169.55 + 13. A(N 3,C 0,H 6) 14.78 0.001136 -4.14 10.64 + 14. L(C 0,C 1,H 2,N 3, 1) 181.67 0.001149 -0.38 181.29 + 15. L(C 0,C 1,H 2,N 3, 2) 179.98 -0.000040 -0.01 179.97 + 16. A(C 0,N 3,H 5) 116.40 -0.000353 3.59 120.00 + 17. A(H 4,N 3,H 5) 102.29 -0.000537 0.19 102.48 + 18. A(C 0,N 3,H 4) 116.32 -0.000441 3.71 120.03 + 19. D(H 4,N 3,C 0,H 6) 118.38 0.000560 -2.38 116.00 + 20. D(H 5,N 3,C 0,C 1) 63.47 -0.000572 3.04 66.52 + 21. D(H 5,N 3,C 0,H 6) -120.92 -0.000891 2.68 -118.24 + 22. D(H 4,N 3,C 0,C 1) -57.23 0.000878 -2.02 -59.24 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 15 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.987894 0.231832 -0.152770 + C -1.593846 1.075767 -0.776763 + H -2.145458 1.803169 -1.322528 + N 1.165320 -1.729715 1.497264 + H 2.000727 -2.090025 1.017087 + H 1.562454 -1.413839 2.391984 + H -0.435504 -0.516435 0.386825 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.866849 0.438100 -0.288693 + 1 C 6.0000 0 12.011 -3.011933 2.032904 -1.467869 + 2 H 1.0000 0 1.008 -4.054329 3.407496 -2.499216 + 3 N 7.0000 0 14.007 2.202136 -3.268687 2.829419 + 4 H 1.0000 0 1.008 3.780826 -3.949574 1.922016 + 5 H 1.0000 0 1.008 2.952611 -2.671768 4.520195 + 6 H 1.0000 0 1.008 -0.822984 -0.975921 0.730993 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211928197985 0.00000000 0.00000000 + H 2 1 0 1.063602293051 178.71190897 0.00000000 + N 1 2 3 3.347627840707 169.54838508 179.85518096 + H 4 1 2 1.028736078652 119.83403403 300.40260065 + H 4 1 2 1.028599522620 119.81078802 66.86901272 + H 1 2 3 1.075267979390 178.91414163 131.89641254 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.290212388169 0.00000000 0.00000000 + H 2 1 0 2.009917049278 178.71190897 0.00000000 + N 1 2 3 6.326099817226 169.54838508 179.85518096 + H 4 1 2 1.944029452736 119.83403403 300.40260065 + H 4 1 2 1.943771399235 119.81078802 66.86901272 + H 1 2 3 2.031962001622 178.91414163 131.89641254 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1350 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4344 + la=0 lb=0: 281 shell pairs + la=1 lb=0: 375 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 149 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.309980550327 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.015e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4313500689 0.000000000000 0.00218156 0.00008004 0.0370955 0.7000 + 1 -132.4324696845 -0.001119615573 0.00168232 0.00006655 0.0299468 0.7000 + ***Turning on DIIS*** + 2 -132.4334160855 -0.000946401062 0.00463341 0.00016820 0.0236951 0.0000 + 3 -132.4364513296 -0.003035244082 0.00199118 0.00005878 0.0076921 0.0000 + 4 -132.4360984653 0.000352864330 0.00158705 0.00004659 0.0055191 0.0000 + 5 -132.4368357701 -0.000737304762 0.00141612 0.00003839 0.0041669 0.0000 + 6 -132.4365191566 0.000316613479 0.00121236 0.00003156 0.0031472 0.0000 + 7 -132.4363975348 0.000121621828 0.00161605 0.00003935 0.0024435 0.0000 + 8 -132.4359951147 0.000402420024 0.00208396 0.00004931 0.0017194 0.0000 + 9 -132.4365073854 -0.000512270642 0.00182671 0.00004344 0.0009531 0.0000 + 10 -132.4370430983 -0.000535712952 0.00058032 0.00001303 0.0002439 0.0000 + 11 -132.4372689742 -0.000225875884 0.00007862 0.00000196 0.0000824 0.0000 + 12 -132.4372788528 -0.000009878611 0.00004996 0.00000138 0.0000517 0.0000 + 13 -132.4372760797 0.000002773145 0.00002669 0.00000073 0.0000203 0.0000 + 14 -132.4372747010 0.000001378656 0.00000406 0.00000013 0.0000055 0.0000 + 15 -132.4372720174 0.000002683602 0.00000222 0.00000005 0.0000023 0.0000 + 16 -132.4372726666 -0.000000649207 0.00000120 0.00000004 0.0000013 0.0000 + 17 -132.4372729339 -0.000000267268 0.00000137 0.00000005 0.0000012 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + +Total Energy : -132.43727223 Eh -3603.80139 eV + Last Energy change ... 6.9964e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9390e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759347 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009347 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577790 a.u. -423.893 eV + 1( 2) : -11.226593 a.u. -305.491 eV + 2( 2) : -11.222964 a.u. -305.392 eV + 3( 2) : -1.054289 a.u. -28.689 eV + 4( 2) : -1.009335 a.u. -27.465 eV + 5( 2) : -0.747535 a.u. -20.341 eV + 6( 2) : -0.659981 a.u. -17.959 eV + 7( 2) : -0.629679 a.u. -17.134 eV + 8( 2) : -0.481115 a.u. -13.092 eV + 9( 2) : -0.391562 a.u. -10.655 eV + 10( 2) : -0.391547 a.u. -10.655 eV + 11( 1) : -0.184790 a.u. -5.028 eV alpha= -14.449 beta= 4.392 + 12( 0) : 0.127193 a.u. 3.461 eV + 13( 0) : 0.167062 a.u. 4.546 eV + 14( 0) : 0.186976 a.u. 5.088 eV + 15( 0) : 0.189204 a.u. 5.149 eV + 16( 0) : 0.200024 a.u. 5.443 eV + 17( 0) : 0.262157 a.u. 7.134 eV + 18( 0) : 0.338012 a.u. 9.198 eV + 19( 0) : 0.411178 a.u. 11.189 eV + 20( 0) : 0.427113 a.u. 11.622 eV + 21( 0) : 0.442943 a.u. 12.053 eV + 22( 0) : 0.478117 a.u. 13.010 eV + 23( 0) : 0.521262 a.u. 14.184 eV + 24( 0) : 0.563711 a.u. 15.339 eV + 25( 0) : 0.573009 a.u. 15.592 eV + 26( 0) : 0.602622 a.u. 16.398 eV + 27( 0) : 0.617562 a.u. 16.805 eV + 28( 0) : 0.646216 a.u. 17.584 eV + 29( 0) : 0.689075 a.u. 18.751 eV + 30( 0) : 0.695639 a.u. 18.929 eV + 31( 0) : 0.768216 a.u. 20.904 eV + 32( 0) : 0.787263 a.u. 21.423 eV + 33( 0) : 0.787271 a.u. 21.423 eV + 34( 0) : 0.802990 a.u. 21.850 eV + 35( 0) : 0.804312 a.u. 21.886 eV + 36( 0) : 0.829748 a.u. 22.579 eV + 37( 0) : 0.835625 a.u. 22.739 eV + 38( 0) : 0.899116 a.u. 24.466 eV + 39( 0) : 0.940607 a.u. 25.595 eV + 40( 0) : 1.040465 a.u. 28.312 eV + 41( 0) : 1.077669 a.u. 29.325 eV + 42( 0) : 1.097867 a.u. 29.874 eV + 43( 0) : 1.109020 a.u. 30.178 eV + 44( 0) : 1.110465 a.u. 30.217 eV + 45( 0) : 1.148332 a.u. 31.248 eV + 46( 0) : 1.176842 a.u. 32.024 eV + 47( 0) : 1.308354 a.u. 35.602 eV + 48( 0) : 1.405022 a.u. 38.233 eV + 49( 0) : 1.419467 a.u. 38.626 eV + 50( 0) : 1.474497 a.u. 40.123 eV + 51( 0) : 1.480591 a.u. 40.289 eV + 52( 0) : 1.506706 a.u. 41.000 eV + 53( 0) : 1.556343 a.u. 42.350 eV + 54( 0) : 1.639256 a.u. 44.606 eV + 55( 0) : 1.693008 a.u. 46.069 eV + 56( 0) : 1.719279 a.u. 46.784 eV + 57( 0) : 1.773203 a.u. 48.251 eV + 58( 0) : 1.808538 a.u. 49.213 eV + 59( 0) : 1.846625 a.u. 50.249 eV + 60( 0) : 1.926862 a.u. 52.433 eV + 61( 0) : 2.070576 a.u. 56.343 eV + 62( 0) : 2.344139 a.u. 63.787 eV + 63( 0) : 2.345659 a.u. 63.829 eV + 64( 0) : 2.526353 a.u. 68.746 eV + 65( 0) : 2.554572 a.u. 69.513 eV + 66( 0) : 2.651151 a.u. 72.141 eV + 67( 0) : 2.725127 a.u. 74.154 eV + 68( 0) : 2.726424 a.u. 74.190 eV + 69( 0) : 2.730017 a.u. 74.288 eV + 70( 0) : 2.790681 a.u. 75.938 eV + 71( 0) : 2.792658 a.u. 75.992 eV + 72( 0) : 2.837133 a.u. 77.202 eV + 73( 0) : 2.837133 a.u. 77.202 eV + 74( 0) : 3.034312 a.u. 82.568 eV + 75( 0) : 3.036027 a.u. 82.614 eV + 76( 0) : 3.161397 a.u. 86.026 eV + 77( 0) : 3.180533 a.u. 86.547 eV + 78( 0) : 3.212598 a.u. 87.419 eV + 79( 0) : 3.228852 a.u. 87.862 eV + 80( 0) : 3.229556 a.u. 87.881 eV + 81( 0) : 3.240925 a.u. 88.190 eV + 82( 0) : 3.241015 a.u. 88.193 eV + 83( 0) : 3.251407 a.u. 88.475 eV + 84( 0) : 3.251419 a.u. 88.476 eV + 85( 0) : 3.275926 a.u. 89.142 eV + 86( 0) : 3.300871 a.u. 89.821 eV + 87( 0) : 3.314373 a.u. 90.189 eV + 88( 0) : 3.314580 a.u. 90.194 eV + 89( 0) : 3.412129 a.u. 92.849 eV + 90( 0) : 3.442778 a.u. 93.683 eV + 91( 0) : 3.481470 a.u. 94.736 eV + 92( 0) : 3.483926 a.u. 94.802 eV + 93( 0) : 3.493554 a.u. 95.064 eV + 94( 0) : 3.498874 a.u. 95.209 eV + 95( 0) : 3.533038 a.u. 96.139 eV + 96( 0) : 3.615186 a.u. 98.374 eV + 97( 0) : 3.686043 a.u. 100.302 eV + 98( 0) : 3.751289 a.u. 102.078 eV + 99( 0) : 3.765654 a.u. 102.469 eV + 100( 0) : 3.789973 a.u. 103.130 eV + 101( 0) : 3.883387 a.u. 105.672 eV + 102( 0) : 3.917535 a.u. 106.602 eV + 103( 0) : 3.918314 a.u. 106.623 eV + 104( 0) : 3.997132 a.u. 108.767 eV + 105( 0) : 4.024618 a.u. 109.515 eV + 106( 0) : 4.104195 a.u. 111.681 eV + 107( 0) : 4.144460 a.u. 112.776 eV + 108( 0) : 4.189381 a.u. 113.999 eV + 109( 0) : 4.209036 a.u. 114.534 eV + 110( 0) : 4.231188 a.u. 115.136 eV + 111( 0) : 4.293767 a.u. 116.839 eV + 112( 0) : 4.326624 a.u. 117.733 eV + 113( 0) : 4.365273 a.u. 118.785 eV + 114( 0) : 4.460238 a.u. 121.369 eV + 115( 0) : 4.509752 a.u. 122.717 eV + 116( 0) : 4.515146 a.u. 122.863 eV + 117( 0) : 4.515631 a.u. 122.877 eV + 118( 0) : 4.569801 a.u. 124.351 eV + 119( 0) : 4.627968 a.u. 125.933 eV + 120( 0) : 4.813165 a.u. 130.973 eV + 121( 0) : 4.907166 a.u. 133.531 eV + 122( 0) : 4.907960 a.u. 133.552 eV + 123( 0) : 4.945779 a.u. 134.581 eV + 124( 0) : 5.026025 a.u. 136.765 eV + 125( 0) : 5.047013 a.u. 137.336 eV + 126( 0) : 5.155184 a.u. 140.280 eV + 127( 0) : 5.331086 a.u. 145.066 eV + 128( 0) : 5.631807 a.u. 153.249 eV + 129( 0) : 5.759171 a.u. 156.715 eV + 130( 0) : 5.797512 a.u. 157.758 eV + 131( 0) : 5.803583 a.u. 157.924 eV + 132( 0) : 5.819218 a.u. 158.349 eV + 133( 0) : 5.851230 a.u. 159.220 eV + 134( 0) : 6.000462 a.u. 163.281 eV + 135( 0) : 6.141894 a.u. 167.129 eV + 136( 0) : 6.195656 a.u. 168.592 eV + 137( 0) : 6.237734 a.u. 169.737 eV + 138( 0) : 6.334408 a.u. 172.368 eV + 139( 0) : 6.340553 a.u. 172.535 eV + 140( 0) : 6.419118 a.u. 174.673 eV + 141( 0) : 6.863694 a.u. 186.771 eV + 142( 0) : 7.152263 a.u. 194.623 eV + 143( 0) : 9.705566 a.u. 264.102 eV + 144( 0) : 11.673186 a.u. 317.644 eV + 145( 0) : 16.691479 a.u. 454.198 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.250 sec +Reference energy ... -132.432297311 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 133042 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 17.761 sec +AO-integral generation ... 0.248 sec +Half transformation ... 3.565 sec +K-integral sorting ... 3.716 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 368964 b 0 skpd 0.046 s ( 0.000 ms/b) +: 491508 b 0 skpd 0.055 s ( 0.000 ms/b) +: 285048 b 0 skpd 0.044 s ( 0.000 ms/b) +: 87912 b 0 skpd 0.035 s ( 0.000 ms/b) +: 179820 b 0 skpd 0.032 s ( 0.000 ms/b) +: 195804 b 0 skpd 0.051 s ( 0.000 ms/b) +: 59940 b 0 skpd 0.026 s ( 0.000 ms/b) +: 63936 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33300 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7992 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.844 sec +AO-integral generation ... 0.309 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.453 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.090 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064470068 +EMP2(bb)= -0.048694943 +EMP2(ab)= -0.386544380 +EMP2(a) = -0.001622853 +EMP2(b) = -0.001583080 + +Initial guess performed in 0.045 sec +E(0) ... -132.432297311 +E(MP2) ... -0.502915324 +Initial E(tot) ... -132.935212635 + ... 0.171278538 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935259941 -0.502962630 -0.000047306 0.021648992 4.62 0.027483522 + *** Turning on DIIS *** + 1 -132.945858807 -0.513561496 -0.010598866 0.006894109 2.80 0.045563854 + 2 -132.959144598 -0.526847287 -0.013285791 0.003359288 2.86 0.050679401 + 3 -132.962545442 -0.530248131 -0.003400844 0.001731554 2.89 0.055304137 + 4 -132.963491842 -0.531194531 -0.000946400 0.000521959 2.88 0.056971602 + 5 -132.963627547 -0.531330237 -0.000135705 0.000216551 2.90 0.057275022 + 6 -132.963654167 -0.531356856 -0.000026620 0.000087497 2.92 0.057261614 + 7 -132.963655706 -0.531358396 -0.000001539 0.000043053 2.93 0.057225514 + 8 -132.963654854 -0.531357544 0.000000852 0.000024581 2.94 0.057208454 + 9 -132.963654498 -0.531357187 0.000000356 0.000020207 2.94 0.057202361 + 10 -132.963654376 -0.531357066 0.000000121 0.000016381 2.93 0.057201330 + 11 -132.963654307 -0.531356996 0.000000070 0.000013145 2.91 0.057202169 + 12 -132.963654398 -0.531357087 -0.000000091 0.000009130 2.93 0.057203220 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.432297311 +E(CORR) ... -0.531357087 +E(TOT) ... -132.963654398 +Singles norm **1/2 ... 0.057203220 ( 0.031444617, 0.025758603) +T1 diagnostic ... 0.013873819 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 9b-> 15b 0.071504 + 10a-> 14a 10b-> 14b 0.065651 + 11a-> 15a 10b-> 14b 0.044123 + 10a-> 14a 9b-> 15b 0.042484 + 11a-> 15a 10b-> 15b 0.036546 + 10a-> 26a 10b-> 14b 0.035487 + 10a-> 14a 10b-> 26b 0.034170 + 10a-> 14a 9b-> 14b 0.033647 + 10b-> 14b 9b-> 15b 0.030047 + 10b-> 15b 9b-> 14b 0.030047 + 11a-> 14a 10a-> 15a 0.029550 + 11a-> 15a 10a-> 14a 0.029550 + 7a-> 30a 7b-> 29b 0.026892 + 11a-> 15a 9b-> 25b 0.026645 + 10a-> 16a 10b-> 14b 0.026252 + 11a-> 27a 9b-> 15b 0.025880 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022678330 + alpha-alpha-alpha ... -0.000528137 ( 2.3%) + alpha-alpha-beta ... -0.011594916 ( 51.1%) + alpha-beta -beta ... -0.010186227 ( 44.9%) + beta -beta -beta ... -0.000369051 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022678330 + +Final correlation energy ... -0.554035417 +E(CCSD) ... -132.963654398 +E(CCSD(T)) ... -132.986332728 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.205041694 sqrt= 1.097743911 +W(HF) = 0.829846805 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 66.809 sec + +Fock Matrix Formation ... 0.250 sec ( 0.4%) +Initial Guess ... 0.045 sec ( 0.1%) +DIIS Solver ... 1.733 sec ( 2.6%) +State Vector Update ... 0.096 sec ( 0.1%) +Sigma-vector construction ... 37.622 sec ( 56.3%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.123 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.341 sec ( 3.6% of sigma) + (4-ext) ... 25.805 sec ( 68.6% of sigma) + ... 1.557 sec ( 4.1% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.113 sec ( 0.3% of sigma) + Fock-dressing ... 2.479 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.140 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.054 sec ( 13.4% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.581 sec ( 11.3% of ALL) + I/O of integral and amplitudes ... 1.207 sec ( 15.9% of (T)) + External N**7 contributions ... 4.338 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.391 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.572 sec ( 20.7% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986332727839 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001680058 0.002131774 -0.000743418 + 2 C : -0.000160518 0.001515591 -0.000942969 + 3 H : -0.000343413 -0.000291471 -0.000128215 + 4 N : -0.004832841 -0.001205804 -0.000827188 + 5 H : 0.002231102 0.000615568 0.000630131 + 6 H : 0.002310345 0.000419772 0.000207835 + 7 H : 0.002475383 -0.003185429 0.001803824 + +Norm of the cartesian gradient ... 0.008227073 +RMS gradient ... 0.001795295 +MAX gradient ... 0.004832841 + +------- +TIMINGS +------- + +Total numerical gradient time ... 916.492 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.986332728 Eh +Current gradient norm .... 0.008227073 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.962814432 +Lowest eigenvalues of augmented Hessian: + -0.000376204 0.000812064 0.001370599 0.002729995 0.003833541 +Length of the computed step .... 0.280597786 +The final length of the internal step .... 0.280597786 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0598236490 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0871355904 RMS(Int)= 0.0581927335 + Iter 1: RMS(Cart)= 0.0038150555 RMS(Int)= 0.0076748200 + Iter 2: RMS(Cart)= 0.0005835456 RMS(Int)= 0.0055664276 + Iter 3: RMS(Cart)= 0.0005438980 RMS(Int)= 0.0054825437 + Iter 4: RMS(Cart)= 0.0005374949 RMS(Int)= 0.0054025893 + Iter 5: RMS(Cart)= 0.0005316626 RMS(Int)= 0.0053249788 + Iter 6: RMS(Cart)= 0.0005254486 RMS(Int)= 0.0052478629 + Iter 7: RMS(Cart)= 0.0005189870 RMS(Int)= 0.0051713015 + Iter 8: RMS(Cart)= 0.0005123370 RMS(Int)= 0.0050953536 + Iter 9: RMS(Cart)= 0.0005055514 RMS(Int)= 0.0050200898 + Iter 10: RMS(Cart)= 0.0004986752 RMS(Int)= 0.0049455739 + Iter 11: RMS(Cart)= 0.0004917462 RMS(Int)= 0.0048718619 + Iter 12: RMS(Cart)= 0.0004847944 RMS(Int)= 0.0047989988 + Iter 13: RMS(Cart)= 0.0004778458 RMS(Int)= 0.0047270218 + Iter 14: RMS(Cart)= 0.0004709192 RMS(Int)= 0.0046559576 + Iter 15: RMS(Cart)= 0.0004640319 RMS(Int)= 0.0045858274 + Iter 16: RMS(Cart)= 0.0004571950 RMS(Int)= 0.0045166440 + Iter 17: RMS(Cart)= 0.0004504199 RMS(Int)= 0.0044484167 + Iter 18: RMS(Cart)= 0.0004437128 RMS(Int)= 0.0043811486 + Iter 19: RMS(Cart)= 0.0004370807 RMS(Int)= 0.0043148409 + Iter 20: RMS(Cart)= 0.0004305269 RMS(Int)= 0.0042494903 + Iter 21: RMS(Cart)= 0.0004240557 RMS(Int)= 0.0041850928 + Iter 22: RMS(Cart)= 0.0004176683 RMS(Int)= 0.0041216409 + Iter 23: RMS(Cart)= 0.0004113672 RMS(Int)= 0.0040591274 + Iter 24: RMS(Cart)= 0.0004051524 RMS(Int)= 0.0039975421 + Iter 25: RMS(Cart)= 0.0003990254 RMS(Int)= 0.0039368759 + Iter 26: RMS(Cart)= 0.0003929851 RMS(Int)= 0.0038771171 + Iter 27: RMS(Cart)= 0.0003870327 RMS(Int)= 0.0038182555 + Iter 28: RMS(Cart)= 0.0003811664 RMS(Int)= 0.0037602787 + Iter 29: RMS(Cart)= 0.0003753869 RMS(Int)= 0.0037031756 + Iter 30: RMS(Cart)= 0.0003696923 RMS(Int)= 0.0036469337 + Iter 31: RMS(Cart)= 0.0003640828 RMS(Int)= 0.0035915415 + Iter 32: RMS(Cart)= 0.0003585565 RMS(Int)= 0.0035369865 + Iter 33: RMS(Cart)= 0.0003531134 RMS(Int)= 0.0034832572 + Iter 34: RMS(Cart)= 0.0003477516 RMS(Int)= 0.0034303411 + Iter 35: RMS(Cart)= 0.0003424709 RMS(Int)= 0.0033782268 + Iter 36: RMS(Cart)= 0.0003372693 RMS(Int)= 0.0033269020 + Iter 37: RMS(Cart)= 0.0003321467 RMS(Int)= 0.0032763555 + Iter 38: RMS(Cart)= 0.0003271010 RMS(Int)= 0.0032265752 + Iter 39: RMS(Cart)= 0.0003221321 RMS(Int)= 0.0031775503 + Iter 40: RMS(Cart)= 0.0003172379 RMS(Int)= 0.0031292688 + Iter 41: RMS(Cart)= 0.0003124183 RMS(Int)= 0.0030817202 + Iter 42: RMS(Cart)= 0.0003076713 RMS(Int)= 0.0030348929 + Iter 43: RMS(Cart)= 0.0003029967 RMS(Int)= 0.0029887766 + Iter 44: RMS(Cart)= 0.0002983925 RMS(Int)= 0.0029433601 + Iter 45: RMS(Cart)= 0.0002938586 RMS(Int)= 0.0028986333 + Iter 46: RMS(Cart)= 0.0002893931 RMS(Int)= 0.0028545853 + Iter 47: RMS(Cart)= 0.0002849957 RMS(Int)= 0.0028112062 + Iter 48: RMS(Cart)= 0.0002806647 RMS(Int)= 0.0027684857 + Iter 49: RMS(Cart)= 0.0002763998 RMS(Int)= 0.0027264140 + Iter 50: RMS(Cart)= 0.0002721993 RMS(Int)= 0.0026849810 + Iter 51: RMS(Cart)= 0.0002680629 RMS(Int)= 0.0026441775 + Iter 52: RMS(Cart)= 0.0002639890 RMS(Int)= 0.0026039934 + Iter 53: RMS(Cart)= 0.0002599773 RMS(Int)= 0.0025644198 + Iter 54: RMS(Cart)= 0.0002560262 RMS(Int)= 0.0025254470 + Iter 55: RMS(Cart)= 0.0002521353 RMS(Int)= 0.0024870664 + Iter 56: RMS(Cart)= 0.0002483033 RMS(Int)= 0.0024492686 + Iter 57: RMS(Cart)= 0.0002445298 RMS(Int)= 0.0024120450 + Iter 58: RMS(Cart)= 0.0002408133 RMS(Int)= 0.0023753867 + Iter 59: RMS(Cart)= 0.0002371535 RMS(Int)= 0.0023392855 + Iter 60: RMS(Cart)= 0.0002335491 RMS(Int)= 0.0023037324 + Iter 61: RMS(Cart)= 0.0002299997 RMS(Int)= 0.0022687196 + Iter 62: RMS(Cart)= 0.0002265040 RMS(Int)= 0.0022342386 + Iter 63: RMS(Cart)= 0.0002230615 RMS(Int)= 0.0022002815 + Iter 64: RMS(Cart)= 0.0002196712 RMS(Int)= 0.0021668402 + Iter 65: RMS(Cart)= 0.0002163326 RMS(Int)= 0.0021339070 + Iter 66: RMS(Cart)= 0.0002130445 RMS(Int)= 0.0021014740 + Iter 67: RMS(Cart)= 0.0002098065 RMS(Int)= 0.0020695340 + Iter 68: RMS(Cart)= 0.0002066176 RMS(Int)= 0.0020380790 + Iter 69: RMS(Cart)= 0.0002034773 RMS(Int)= 0.0020071021 + Iter 70: RMS(Cart)= 0.0002003845 RMS(Int)= 0.0019765958 + Iter 71: RMS(Cart)= 0.0001973389 RMS(Int)= 0.0019465530 + Iter 72: RMS(Cart)= 0.0001943394 RMS(Int)= 0.0019169667 + Iter 73: RMS(Cart)= 0.0001913856 RMS(Int)= 0.0018878299 + Iter 74: RMS(Cart)= 0.0001884766 RMS(Int)= 0.0018591358 + Iter 75: RMS(Cart)= 0.0001856119 RMS(Int)= 0.0018308778 + Iter 76: RMS(Cart)= 0.0001827906 RMS(Int)= 0.0018030491 + Iter 77: RMS(Cart)= 0.0001800123 RMS(Int)= 0.0017756434 + Iter 78: RMS(Cart)= 0.0001772761 RMS(Int)= 0.0017486540 + Iter 79: RMS(Cart)= 0.0001745816 RMS(Int)= 0.0017220748 + Iter 80: RMS(Cart)= 0.0001719279 RMS(Int)= 0.0016958994 + Iter 81: RMS(Cart)= 0.0001693147 RMS(Int)= 0.0016701219 + Iter 82: RMS(Cart)= 0.0001667410 RMS(Int)= 0.0016447360 + Iter 83: RMS(Cart)= 0.0001642066 RMS(Int)= 0.0016197359 + Iter 84: RMS(Cart)= 0.0001617106 RMS(Int)= 0.0015951157 + Iter 85: RMS(Cart)= 0.0001592526 RMS(Int)= 0.0015708697 + Iter 86: RMS(Cart)= 0.0001568319 RMS(Int)= 0.0015469921 + Iter 87: RMS(Cart)= 0.0001544481 RMS(Int)= 0.0015234775 + Iter 88: RMS(Cart)= 0.0001521003 RMS(Int)= 0.0015003201 + Iter 89: RMS(Cart)= 0.0001497884 RMS(Int)= 0.0014775147 + Iter 90: RMS(Cart)= 0.0001475115 RMS(Int)= 0.0014550559 + Iter 91: RMS(Cart)= 0.0001452693 RMS(Int)= 0.0014329384 + Iter 92: RMS(Cart)= 0.0001430611 RMS(Int)= 0.0014111570 + Iter 93: RMS(Cart)= 0.0001408866 RMS(Int)= 0.0013897067 + Iter 94: RMS(Cart)= 0.0001387450 RMS(Int)= 0.0013685823 + Iter 95: RMS(Cart)= 0.0001366360 RMS(Int)= 0.0013477790 + Iter 96: RMS(Cart)= 0.0001345590 RMS(Int)= 0.0013272919 + Iter 97: RMS(Cart)= 0.0001325136 RMS(Int)= 0.0013071162 + Iter 98: RMS(Cart)= 0.0001304993 RMS(Int)= 0.0012872470 + Iter 99: RMS(Cart)= 0.0001285156 RMS(Int)= 0.0012676799 + RMS(Cart) too big - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0191453245 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0073890262 RMS(Int)= 0.0071015631 + Iter 1: RMS(Cart)= 0.0000763100 RMS(Int)= 0.0007057320 + Iter 2: RMS(Cart)= 0.0000140609 RMS(Int)= 0.0001357254 + Iter 3: RMS(Cart)= 0.0000025764 RMS(Int)= 0.0000279878 + Iter 4: RMS(Cart)= 0.0000008172 RMS(Int)= 0.0000071538 + Iter 5: RMS(Cart)= 0.0000002602 RMS(Int)= 0.0000026926 + Iter 6: RMS(Cart)= 0.0000001381 RMS(Int)= 0.0000012653 + Iter 7: RMS(Cart)= 0.0000000653 RMS(Int)= 0.0000006250 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001597547 0.0000050000 NO + RMS gradient 0.0010204095 0.0001000000 NO + MAX gradient 0.0023644900 0.0003000000 NO + RMS step 0.0598236490 0.0020000000 NO + MAX step 0.1121151440 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0391 Max(Angles) 6.42 + Max(Dihed) 5.81 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2119 0.001656 -0.0036 1.2083 + 2. B(H 2,C 1) 1.0636 0.000045 -0.0004 1.0632 + 3. B(N 3,C 0) 3.3476 0.000334 0.0072 3.3549 + 4. B(H 4,N 3) 1.0287 0.000974 0.0029 1.0317 + 5. B(H 4,C 0) 3.9612 0.000875 0.0391 4.0003 + 6. B(H 5,C 0) 3.9608 0.000856 0.0376 3.9984 + 7. B(H 5,N 3) 1.0286 0.000879 0.0041 1.0327 + 8. B(H 6,H 4) 2.9679 -0.000354 0.0311 2.9991 + 9. B(H 6,C 0) 1.0753 0.002364 0.0145 1.0897 + 10. B(H 6,H 5) 2.9695 -0.000344 0.0258 2.9953 + 11. B(H 6,N 3) 2.2952 -0.001448 0.0159 2.3111 + 12. A(C 1,C 0,N 3) 169.55 0.000126 4.83 174.38 + 13. A(N 3,C 0,H 6) 9.76 0.001016 -6.42 3.33 + 14. L(C 0,C 1,H 2,N 3, 1) 181.29 0.000874 -1.20 180.08 + 15. L(C 0,C 1,H 2,N 3, 2) 179.97 -0.000019 -0.01 179.96 + 16. A(C 0,N 3,H 5) 119.81 -0.000047 2.95 122.76 + 17. A(H 4,N 3,H 5) 101.54 -0.001332 -2.39 99.15 + 18. A(C 0,N 3,H 4) 119.83 -0.000079 3.12 122.96 + 19. D(H 4,N 3,C 0,H 6) 115.64 0.001070 -4.55 111.09 + 20. D(H 5,N 3,C 0,C 1) 66.87 -0.001075 5.04 71.91 + 21. D(H 5,N 3,C 0,H 6) -117.89 -0.001228 5.81 -112.08 + 22. D(H 4,N 3,C 0,C 1) -59.60 0.001223 -5.32 -64.92 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 16 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.954682 0.279342 -0.171235 + C -1.632101 1.069335 -0.785311 + H -2.229390 1.763512 -1.325525 + N 1.178342 -1.707751 1.489577 + H 1.989615 -2.158652 1.051776 + H 1.549990 -1.481226 2.419529 + H -0.335975 -0.403805 0.362290 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.804088 0.527880 -0.323588 + 1 C 6.0000 0 12.011 -3.084225 2.020750 -1.484023 + 2 H 1.0000 0 1.008 -4.212937 3.332555 -2.504880 + 3 N 7.0000 0 14.007 2.226745 -3.227182 2.814892 + 4 H 1.0000 0 1.008 3.759827 -4.079260 1.987568 + 5 H 1.0000 0 1.008 2.929057 -2.799112 4.572246 + 6 H 1.0000 0 1.008 -0.634901 -0.763081 0.684630 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.208335566434 0.00000000 0.00000000 + H 2 1 0 1.063234589935 179.91657644 0.00000000 + N 1 2 3 3.355089946746 174.38261616 177.86848903 + H 4 1 2 1.026227629645 123.47950491 295.65075336 + H 4 1 2 1.026764953890 123.21568764 71.34460431 + H 1 2 3 1.064958961191 178.57612709 165.92823529 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.283423298436 0.00000000 0.00000000 + H 2 1 0 2.009222191089 179.91657644 0.00000000 + N 1 2 3 6.340201154023 174.38261616 177.86848903 + H 4 1 2 1.939289171093 123.47950491 295.65075336 + H 4 1 2 1.940304566760 123.21568764 71.34460431 + H 1 2 3 2.012480780516 178.57612709 165.92823529 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1344 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4337 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 373 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.340257856319 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.716e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4314969223 0.000000000000 0.00230566 0.00009350 0.0386807 0.7000 + 1 -132.4327275501 -0.001230627770 0.00210137 0.00007903 0.0312746 0.7000 + ***Turning on DIIS*** + 2 -132.4337691570 -0.001041606943 0.00558662 0.00020097 0.0247640 0.0000 + 3 -132.4353625699 -0.001593412884 0.00222617 0.00006731 0.0088753 0.0000 + 4 -132.4381175227 -0.002754952841 0.00165141 0.00005225 0.0063086 0.0000 + 5 -132.4376148437 0.000502679006 0.00142355 0.00004281 0.0047789 0.0000 + 6 -132.4374975525 0.000117291219 0.00128557 0.00003460 0.0036430 0.0000 + 7 -132.4373981704 0.000099382055 0.00173377 0.00004299 0.0028526 0.0000 + 8 -132.4368454821 0.000552688308 0.00242087 0.00005765 0.0020431 0.0000 + 9 -132.4373203223 -0.000474840155 0.00156845 0.00003814 0.0011195 0.0000 + 10 -132.4377367827 -0.000416460440 0.00129817 0.00002895 0.0006578 0.0000 + 11 -132.4381075657 -0.000370782926 0.00019768 0.00000434 0.0001233 0.0000 + 12 -132.4381357968 -0.000028231174 0.00007759 0.00000215 0.0000671 0.0000 + 13 -132.4381628380 -0.000027041171 0.00004730 0.00000133 0.0000339 0.0000 + 14 -132.4381460350 0.000016803014 0.00001616 0.00000051 0.0000113 0.0000 + 15 -132.4381487912 -0.000002756220 0.00000427 0.00000015 0.0000030 0.0000 + 16 -132.4381471606 0.000001630619 0.00000252 0.00000008 0.0000020 0.0000 + 17 -132.4381464655 0.000000695114 0.00000327 0.00000011 0.0000012 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + +Total Energy : -132.43814606 Eh -3603.82517 eV + Last Energy change ... 4.0826e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.4396e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759262 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009262 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577724 a.u. -423.891 eV + 1( 2) : -11.223913 a.u. -305.418 eV + 2( 2) : -11.219988 a.u. -305.311 eV + 3( 2) : -1.055786 a.u. -28.729 eV + 4( 2) : -1.009501 a.u. -27.470 eV + 5( 2) : -0.747834 a.u. -20.350 eV + 6( 2) : -0.660981 a.u. -17.986 eV + 7( 2) : -0.630534 a.u. -17.158 eV + 8( 2) : -0.481916 a.u. -13.114 eV + 9( 2) : -0.391296 a.u. -10.648 eV + 10( 2) : -0.391264 a.u. -10.647 eV + 11( 1) : -0.185160 a.u. -5.038 eV alpha= -14.458 beta= 4.382 + 12( 0) : 0.126959 a.u. 3.455 eV + 13( 0) : 0.167822 a.u. 4.567 eV + 14( 0) : 0.189081 a.u. 5.145 eV + 15( 0) : 0.191746 a.u. 5.218 eV + 16( 0) : 0.199643 a.u. 5.433 eV + 17( 0) : 0.260567 a.u. 7.090 eV + 18( 0) : 0.343247 a.u. 9.340 eV + 19( 0) : 0.413066 a.u. 11.240 eV + 20( 0) : 0.426992 a.u. 11.619 eV + 21( 0) : 0.444720 a.u. 12.101 eV + 22( 0) : 0.478214 a.u. 13.013 eV + 23( 0) : 0.536779 a.u. 14.606 eV + 24( 0) : 0.558308 a.u. 15.192 eV + 25( 0) : 0.572639 a.u. 15.582 eV + 26( 0) : 0.604142 a.u. 16.440 eV + 27( 0) : 0.622123 a.u. 16.929 eV + 28( 0) : 0.641804 a.u. 17.464 eV + 29( 0) : 0.678082 a.u. 18.452 eV + 30( 0) : 0.697258 a.u. 18.973 eV + 31( 0) : 0.783909 a.u. 21.331 eV + 32( 0) : 0.788375 a.u. 21.453 eV + 33( 0) : 0.788779 a.u. 21.464 eV + 34( 0) : 0.802603 a.u. 21.840 eV + 35( 0) : 0.804433 a.u. 21.890 eV + 36( 0) : 0.838295 a.u. 22.811 eV + 37( 0) : 0.839978 a.u. 22.857 eV + 38( 0) : 0.898380 a.u. 24.446 eV + 39( 0) : 0.945979 a.u. 25.741 eV + 40( 0) : 1.040865 a.u. 28.323 eV + 41( 0) : 1.080398 a.u. 29.399 eV + 42( 0) : 1.104881 a.u. 30.065 eV + 43( 0) : 1.111580 a.u. 30.248 eV + 44( 0) : 1.111936 a.u. 30.257 eV + 45( 0) : 1.144089 a.u. 31.132 eV + 46( 0) : 1.179257 a.u. 32.089 eV + 47( 0) : 1.344437 a.u. 36.584 eV + 48( 0) : 1.404601 a.u. 38.221 eV + 49( 0) : 1.425335 a.u. 38.785 eV + 50( 0) : 1.483041 a.u. 40.356 eV + 51( 0) : 1.484325 a.u. 40.391 eV + 52( 0) : 1.504252 a.u. 40.933 eV + 53( 0) : 1.555594 a.u. 42.330 eV + 54( 0) : 1.634244 a.u. 44.470 eV + 55( 0) : 1.686739 a.u. 45.899 eV + 56( 0) : 1.719482 a.u. 46.789 eV + 57( 0) : 1.757386 a.u. 47.821 eV + 58( 0) : 1.809994 a.u. 49.252 eV + 59( 0) : 1.848161 a.u. 50.291 eV + 60( 0) : 1.953798 a.u. 53.166 eV + 61( 0) : 2.081878 a.u. 56.651 eV + 62( 0) : 2.341848 a.u. 63.725 eV + 63( 0) : 2.346922 a.u. 63.863 eV + 64( 0) : 2.518842 a.u. 68.541 eV + 65( 0) : 2.561567 a.u. 69.704 eV + 66( 0) : 2.652646 a.u. 72.182 eV + 67( 0) : 2.725694 a.u. 74.170 eV + 68( 0) : 2.729791 a.u. 74.281 eV + 69( 0) : 2.729878 a.u. 74.284 eV + 70( 0) : 2.796692 a.u. 76.102 eV + 71( 0) : 2.798959 a.u. 76.164 eV + 72( 0) : 2.837538 a.u. 77.213 eV + 73( 0) : 2.837538 a.u. 77.213 eV + 74( 0) : 3.035994 a.u. 82.614 eV + 75( 0) : 3.036896 a.u. 82.638 eV + 76( 0) : 3.170952 a.u. 86.286 eV + 77( 0) : 3.182830 a.u. 86.609 eV + 78( 0) : 3.219908 a.u. 87.618 eV + 79( 0) : 3.226162 a.u. 87.788 eV + 80( 0) : 3.226927 a.u. 87.809 eV + 81( 0) : 3.241137 a.u. 88.196 eV + 82( 0) : 3.241174 a.u. 88.197 eV + 83( 0) : 3.253379 a.u. 88.529 eV + 84( 0) : 3.253379 a.u. 88.529 eV + 85( 0) : 3.283116 a.u. 89.338 eV + 86( 0) : 3.300902 a.u. 89.822 eV + 87( 0) : 3.315798 a.u. 90.227 eV + 88( 0) : 3.315831 a.u. 90.228 eV + 89( 0) : 3.424978 a.u. 93.198 eV + 90( 0) : 3.446049 a.u. 93.772 eV + 91( 0) : 3.488901 a.u. 94.938 eV + 92( 0) : 3.489710 a.u. 94.960 eV + 93( 0) : 3.498408 a.u. 95.197 eV + 94( 0) : 3.500395 a.u. 95.251 eV + 95( 0) : 3.536290 a.u. 96.227 eV + 96( 0) : 3.631172 a.u. 98.809 eV + 97( 0) : 3.689675 a.u. 100.401 eV + 98( 0) : 3.752797 a.u. 102.119 eV + 99( 0) : 3.768599 a.u. 102.549 eV + 100( 0) : 3.781830 a.u. 102.909 eV + 101( 0) : 3.890749 a.u. 105.873 eV + 102( 0) : 3.927345 a.u. 106.868 eV + 103( 0) : 3.927689 a.u. 106.878 eV + 104( 0) : 3.998894 a.u. 108.815 eV + 105( 0) : 4.043458 a.u. 110.028 eV + 106( 0) : 4.106495 a.u. 111.743 eV + 107( 0) : 4.143492 a.u. 112.750 eV + 108( 0) : 4.186603 a.u. 113.923 eV + 109( 0) : 4.197570 a.u. 114.222 eV + 110( 0) : 4.237461 a.u. 115.307 eV + 111( 0) : 4.301907 a.u. 117.061 eV + 112( 0) : 4.336148 a.u. 117.993 eV + 113( 0) : 4.363044 a.u. 118.724 eV + 114( 0) : 4.465306 a.u. 121.507 eV + 115( 0) : 4.519375 a.u. 122.978 eV + 116( 0) : 4.528667 a.u. 123.231 eV + 117( 0) : 4.529316 a.u. 123.249 eV + 118( 0) : 4.590983 a.u. 124.927 eV + 119( 0) : 4.633461 a.u. 126.083 eV + 120( 0) : 4.824749 a.u. 131.288 eV + 121( 0) : 4.928748 a.u. 134.118 eV + 122( 0) : 4.929458 a.u. 134.137 eV + 123( 0) : 4.958654 a.u. 134.932 eV + 124( 0) : 5.023108 a.u. 136.686 eV + 125( 0) : 5.036026 a.u. 137.037 eV + 126( 0) : 5.158821 a.u. 140.379 eV + 127( 0) : 5.370737 a.u. 146.145 eV + 128( 0) : 5.640551 a.u. 153.487 eV + 129( 0) : 5.763473 a.u. 156.832 eV + 130( 0) : 5.815710 a.u. 158.254 eV + 131( 0) : 5.832567 a.u. 158.712 eV + 132( 0) : 5.835310 a.u. 158.787 eV + 133( 0) : 5.855696 a.u. 159.342 eV + 134( 0) : 6.007319 a.u. 163.467 eV + 135( 0) : 6.159893 a.u. 167.619 eV + 136( 0) : 6.213618 a.u. 169.081 eV + 137( 0) : 6.242412 a.u. 169.865 eV + 138( 0) : 6.344419 a.u. 172.640 eV + 139( 0) : 6.352868 a.u. 172.870 eV + 140( 0) : 6.437595 a.u. 175.176 eV + 141( 0) : 6.905249 a.u. 187.901 eV + 142( 0) : 7.160151 a.u. 194.838 eV + 143( 0) : 9.844755 a.u. 267.889 eV + 144( 0) : 11.694064 a.u. 318.212 eV + 145( 0) : 16.823707 a.u. 457.796 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.250 sec +Reference energy ... -132.433184116 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 132640 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.961 sec +AO-integral generation ... 0.248 sec +Half transformation ... 1.681 sec +K-integral sorting ... 3.328 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 368410 b 0 skpd 0.045 s ( 0.000 ms/b) +: 490770 b 0 skpd 0.049 s ( 0.000 ms/b) +: 284620 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87780 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176890 b 0 skpd 0.032 s ( 0.000 ms/b) +: 195510 b 0 skpd 0.050 s ( 0.000 ms/b) +: 59850 b 0 skpd 0.026 s ( 0.000 ms/b) +: 63840 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33250 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7980 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.488 sec +AO-integral generation ... 0.303 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.100 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.198 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064380377 +EMP2(bb)= -0.048612032 +EMP2(ab)= -0.386026780 +EMP2(a) = -0.001620152 +EMP2(b) = -0.001580981 + +Initial guess performed in 0.042 sec +E(0) ... -132.433184116 +E(MP2) ... -0.502220322 +Initial E(tot) ... -132.935404438 + ... 0.170404528 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935451585 -0.502267469 -0.000047146 0.021713144 3.57 0.027426805 + *** Turning on DIIS *** + 1 -132.946285143 -0.513101027 -0.010833558 0.007996512 2.80 0.045317622 + 2 -132.959490372 -0.526306256 -0.013205229 0.003890720 2.88 0.050424439 + 3 -132.962846306 -0.529662190 -0.003355934 0.001992621 2.86 0.054987532 + 4 -132.963775767 -0.530591651 -0.000929461 0.000582586 2.88 0.056631054 + 5 -132.963908460 -0.530724344 -0.000132693 0.000221853 2.90 0.056927992 + 6 -132.963934180 -0.530750064 -0.000025720 0.000089866 2.92 0.056913768 + 7 -132.963935604 -0.530751489 -0.000001425 0.000043664 2.96 0.056877899 + 8 -132.963934753 -0.530750637 0.000000852 0.000023083 2.94 0.056861097 + 9 -132.963934405 -0.530750289 0.000000348 0.000018945 2.90 0.056855107 + 10 -132.963934292 -0.530750176 0.000000113 0.000015371 2.90 0.056854107 + 11 -132.963934228 -0.530750112 0.000000064 0.000012391 2.94 0.056854905 + 12 -132.963934315 -0.530750200 -0.000000087 0.000008708 2.89 0.056855873 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433184116 +E(CORR) ... -0.530750200 +E(TOT) ... -132.963934315 +Singles norm **1/2 ... 0.056855873 ( 0.031239868, 0.025616006) +T1 diagnostic ... 0.013789575 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.082595 + 10a-> 14a 9b-> 14b 0.073146 + 11a-> 15a 9b-> 14b 0.049388 + 10a-> 14a 10b-> 15b 0.047444 + 10a-> 26a 9b-> 14b 0.039921 + 10a-> 14a 9b-> 26b 0.038421 + 11a-> 15a 10b-> 24b 0.031418 + 10b-> 15b 9b-> 14b 0.030591 + 10b-> 14b 9b-> 15b 0.030591 + 10a-> 16a 9b-> 14b 0.029975 + 11a-> 14a 10a-> 15a 0.029765 + 11a-> 15a 10a-> 14a 0.029765 + 11a-> 15a 10b-> 25b 0.029577 + 11a-> 27a 10b-> 15b 0.027595 + 10a-> 26a 9b-> 26b 0.026701 + 7a-> 30a 7b-> 29b 0.026588 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022547829 + alpha-alpha-alpha ... -0.000526370 ( 2.3%) + alpha-alpha-beta ... -0.011530801 ( 51.1%) + alpha-beta -beta ... -0.010123249 ( 44.9%) + beta -beta -beta ... -0.000367409 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022547829 + +Final correlation energy ... -0.553298029 +E(CCSD) ... -132.963934315 +E(CCSD(T)) ... -132.986482145 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.203955386 sqrt= 1.097249008 +W(HF) = 0.830595562 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 60.731 sec + +Fock Matrix Formation ... 0.250 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.714 sec ( 2.8%) +State Vector Update ... 0.108 sec ( 0.2%) +Sigma-vector construction ... 36.533 sec ( 60.2%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (0-ext) ... 0.120 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.346 sec ( 3.7% of sigma) + (4-ext) ... 24.771 sec ( 67.8% of sigma) + ... 1.462 sec ( 4.0% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.113 sec ( 0.3% of sigma) + Fock-dressing ... 2.469 sec ( 6.8% of sigma) + (ik|jl)-dressing ... 0.140 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.083 sec ( 13.9% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.665 sec ( 12.6% of ALL) + I/O of integral and amplitudes ... 1.201 sec ( 15.7% of (T)) + External N**7 contributions ... 4.415 sec ( 57.6% of (T)) + Internal N**7 contributions ... 0.407 sec ( 5.3% of (T)) + N**6 triples energy contributions ... 1.570 sec ( 20.5% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986482144838 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001923933 0.000722824 -0.000647092 + 2 C : 0.002857696 -0.003336982 0.002553808 + 3 H : 0.000346918 0.000019748 0.000014672 + 4 N : -0.003438037 -0.001060241 -0.000959636 + 5 H : 0.000861121 0.001224235 0.002012723 + 6 H : 0.002128168 -0.000399203 -0.001079730 + 7 H : -0.000831932 0.002829618 -0.001894744 + +Norm of the cartesian gradient ... 0.008299826 +RMS gradient ... 0.001811171 +MAX gradient ... 0.003438037 + +------- +TIMINGS +------- + +Total numerical gradient time ... 926.076 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 22 +Current Energy .... -132.986482145 Eh +Current gradient norm .... 0.008299826 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.948620301 +Lowest eigenvalues of augmented Hessian: + -0.000426836 0.000797205 0.001375927 0.002133959 0.005106580 +Length of the computed step .... 0.333554630 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000427 + iter: 1 x= -0.000640 g= 99.901451 f(x)= 0.021259 + iter: 2 x= -0.000683 g= 72.623146 f(x)= 0.003138 + iter: 3 x= -0.000684 g= 68.482031 f(x)= 0.000091 + iter: 4 x= -0.000684 g= 68.360663 f(x)= 0.000000 + iter: 5 x= -0.000684 g= 68.360556 f(x)= 0.000000 +The output lambda is .... -0.000684 (5 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0639602149 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0530684220 RMS(Int)= 0.0370119660 + Iter 1: RMS(Cart)= 0.0025270299 RMS(Int)= 0.0599468497 + Iter 2: RMS(Cart)= 0.0068369045 RMS(Int)= 0.2608555186 + Iter 3: RMS(Cart)= 0.0108541221 RMS(Int)= 0.4055385412 + Iter 4: RMS(Cart)= 0.0257439858 RMS(Int)= 0.6030241403 + Iter 5: RMS(Cart)= 0.0183826324 RMS(Int)= 1.1831788572 + Iter 6: RMS(Cart)= 0.0111726335 RMS(Int)= 0.3274744277 + Iter 7: RMS(Cart)= 0.0109126164 RMS(Int)= 1.1945071362 + Iter 8: RMS(Cart)= 0.1308705114 RMS(Int)= 1.2879570376 + Iter 9: RMS(Cart)= 0.0875790810 RMS(Int)= 1.2234844841 + Iter 10: RMS(Cart)= 0.0748293008 RMS(Int)= 0.1948029336 + Iter 11: RMS(Cart)= 0.0764771633 RMS(Int)= 0.1910815853 + Iter 12: RMS(Cart)= 0.0883027753 RMS(Int)= 0.0766588743 + Iter 13: RMS(Cart)= 0.1079343403 RMS(Int)= 0.0588186871 + Iter 14: RMS(Cart)= 0.1350672695 RMS(Int)= 0.0608053817 + Iter 15: RMS(Cart)= 0.3127987297 RMS(Int)= 0.3690866919 + Iter 16: RMS(Cart)= 0.3483618381 RMS(Int)= 0.2491142335 + Iter 17: RMS(Cart)= 0.4571482898 RMS(Int)= 0.2876535791 + Iter 18: RMS(Cart)= 0.6953464066 RMS(Int)= 0.4505946387 + Iter 19: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0552193992 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0031018574 RMS(Int)= 0.0099088485 + Iter 1: RMS(Cart)= 0.0000558150 RMS(Int)= 0.0011488259 + Iter 2: RMS(Cart)= 0.0000262692 RMS(Int)= 0.0005698821 + Iter 3: RMS(Cart)= 0.0000129929 RMS(Int)= 0.0002840669 + Iter 4: RMS(Cart)= 0.0000064792 RMS(Int)= 0.0001416182 + Iter 5: RMS(Cart)= 0.0000032304 RMS(Int)= 0.0000706079 + Iter 6: RMS(Cart)= 0.0000016107 RMS(Int)= 0.0000352051 + Iter 7: RMS(Cart)= 0.0000008031 RMS(Int)= 0.0000175536 + Iter 8: RMS(Cart)= 0.0000004004 RMS(Int)= 0.0000087525 + Iter 9: RMS(Cart)= 0.0000001997 RMS(Int)= 0.0000043641 + Iter 10: RMS(Cart)= 0.0000000996 RMS(Int)= 0.0000021760 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0001494170 0.0000050000 NO + RMS gradient 0.0015931580 0.0001000000 NO + MAX gradient 0.0052705717 0.0003000000 NO + RMS step 0.0639602149 0.0020000000 NO + MAX step 0.1793595724 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0569 Max(Angles) 10.28 + Max(Dihed) 1.62 Max(Improp) 0.00 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2083 -0.005271 -0.0006 1.2077 + 2. B(H 2,C 1) 1.0632 -0.000189 -0.0000 1.0632 + 3. B(N 3,C 0) 3.3551 -0.000912 -0.0029 3.3522 + 4. B(H 4,N 3) 1.0262 -0.000804 -0.0175 1.0087 + 5. B(H 4,C 0) 4.0135 -0.000256 0.0569 4.0704 + 6. B(H 5,C 0) 4.0106 -0.000203 0.0533 4.0639 + 7. B(H 5,N 3) 1.0268 -0.000467 -0.0181 1.0086 + 8. B(H 6,H 4) 2.9939 0.000352 0.0083 3.0022 + 9. B(H 6,C 0) 1.0650 -0.002058 -0.0525 1.0125 + 10. B(H 6,H 5) 2.9916 0.000409 0.0114 3.0031 + 11. B(H 6,N 3) 2.2944 0.000475 -0.0515 2.2429 + 12. A(C 1,C 0,N 3) 174.38 -0.001233 4.68 179.07 + 13. A(N 3,C 0,H 6) 4.23 -0.003037 1.34 5.57 + 14. L(C 0,C 1,H 2,N 3, 1) 180.08 -0.000575 -1.13 178.96 + 15. L(C 0,C 1,H 2,N 3, 2) 179.96 -0.000004 -0.02 179.94 + 16. A(C 0,N 3,H 5) 123.22 0.000752 2.52 125.74 + 17. A(H 4,N 3,H 5) 101.37 -0.002291 10.28 111.65 + 18. A(C 0,N 3,H 4) 123.48 0.000896 2.72 126.20 + 19. D(H 4,N 3,C 0,H 6) 111.66 0.000957 -1.50 110.15 + 20. D(H 5,N 3,C 0,C 1) 71.34 -0.000956 0.85 72.19 + 21. D(H 5,N 3,C 0,H 6) -112.65 -0.000987 0.96 -111.68 + 22. D(H 4,N 3,C 0,C 1) -64.35 0.000988 -1.62 -65.97 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 17 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.908450 0.328545 -0.185271 + C -1.647799 1.068375 -0.789070 + H -2.283954 1.731972 -1.323237 + N 1.191939 -1.696570 1.488634 + H 1.980808 -2.199250 1.051473 + H 1.531304 -1.505137 2.445612 + H -0.298050 -0.367181 0.352959 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.716722 0.620860 -0.350111 + 1 C 6.0000 0 12.011 -3.113889 2.018937 -1.491126 + 2 H 1.0000 0 1.008 -4.316047 3.272954 -2.500556 + 3 N 7.0000 0 14.007 2.252439 -3.206053 2.813110 + 4 H 1.0000 0 1.008 3.743185 -4.155979 1.986996 + 5 H 1.0000 0 1.008 2.893745 -2.844297 4.621537 + 6 H 1.0000 0 1.008 -0.563233 -0.693871 0.666995 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.207708092997 0.00000000 0.00000000 + H 2 1 0 1.063197364046 178.95667224 0.00000000 + N 1 2 3 3.363730281221 179.06517135 0.10683611 + H 4 1 2 1.032526277146 124.01981471 292.24091213 + H 4 1 2 1.033258449128 123.67218377 73.97688151 + H 1 2 3 1.070660433139 176.77708643 185.11180824 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.282237545484 0.00000000 0.00000000 + H 2 1 0 2.009151844354 178.95667224 0.00000000 + N 1 2 3 6.356529019886 179.06517135 0.10683611 + H 4 1 2 1.951191889883 124.01981471 292.24091213 + H 4 1 2 1.952575494411 123.67218377 73.97688151 + H 1 2 3 2.023255001058 176.77708643 185.11180824 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1343 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4332 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 372 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.228500853954 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.019e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4350939935 0.000000000000 0.00269632 0.00006995 0.0314076 0.7000 + 1 -132.4356843184 -0.000590324933 0.00235949 0.00006083 0.0253491 0.7000 + ***Turning on DIIS*** + 2 -132.4361759799 -0.000491661484 0.00592871 0.00015629 0.0200210 0.0000 + 3 -132.4383669709 -0.002190990960 0.00109395 0.00004138 0.0059163 0.0000 + 4 -132.4372530522 0.001113918632 0.00068881 0.00002403 0.0032120 0.0000 + 5 -132.4379494057 -0.000696353495 0.00065886 0.00001978 0.0024716 0.0000 + 6 -132.4376873480 0.000262057769 0.00064386 0.00001729 0.0019050 0.0000 + 7 -132.4376496528 0.000037695160 0.00081013 0.00002043 0.0014986 0.0000 + 8 -132.4375668915 0.000082761338 0.00111808 0.00002733 0.0010997 0.0000 + 9 -132.4375774816 -0.000010590092 0.00118783 0.00002992 0.0006353 0.0000 + 10 -132.4378641657 -0.000286684143 0.00043494 0.00001046 0.0001671 0.0000 + 11 -132.4379922617 -0.000128096029 0.00003617 0.00000096 0.0000501 0.0000 + 12 -132.4379969992 -0.000004737453 0.00002256 0.00000061 0.0000314 0.0000 + 13 -132.4380018598 -0.000004860611 0.00000962 0.00000028 0.0000115 0.0000 + 14 -132.4379981358 0.000003723979 0.00000248 0.00000009 0.0000030 0.0000 + 15 -132.4379998805 -0.000001744642 0.00000240 0.00000008 0.0000015 0.0000 + 16 -132.4379998993 -0.000000018876 0.00000241 0.00000008 0.0000010 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + +Total Energy : -132.43799944 Eh -3603.82118 eV + Last Energy change ... 4.5900e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.1798e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759467 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009467 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.578565 a.u. -423.914 eV + 1( 2) : -11.223289 a.u. -305.401 eV + 2( 2) : -11.219479 a.u. -305.298 eV + 3( 2) : -1.051129 a.u. -28.603 eV + 4( 2) : -1.009050 a.u. -27.458 eV + 5( 2) : -0.746149 a.u. -20.304 eV + 6( 2) : -0.659301 a.u. -17.940 eV + 7( 2) : -0.632177 a.u. -17.202 eV + 8( 2) : -0.478224 a.u. -13.013 eV + 9( 2) : -0.390897 a.u. -10.637 eV + 10( 2) : -0.390871 a.u. -10.636 eV + 11( 1) : -0.184653 a.u. -5.025 eV alpha= -14.448 beta= 4.399 + 12( 0) : 0.126508 a.u. 3.442 eV + 13( 0) : 0.168348 a.u. 4.581 eV + 14( 0) : 0.189498 a.u. 5.157 eV + 15( 0) : 0.192010 a.u. 5.225 eV + 16( 0) : 0.198660 a.u. 5.406 eV + 17( 0) : 0.261158 a.u. 7.106 eV + 18( 0) : 0.343804 a.u. 9.355 eV + 19( 0) : 0.410692 a.u. 11.176 eV + 20( 0) : 0.427648 a.u. 11.637 eV + 21( 0) : 0.445187 a.u. 12.114 eV + 22( 0) : 0.478975 a.u. 13.034 eV + 23( 0) : 0.531296 a.u. 14.457 eV + 24( 0) : 0.558975 a.u. 15.210 eV + 25( 0) : 0.566391 a.u. 15.412 eV + 26( 0) : 0.604781 a.u. 16.457 eV + 27( 0) : 0.624713 a.u. 16.999 eV + 28( 0) : 0.639226 a.u. 17.394 eV + 29( 0) : 0.678903 a.u. 18.474 eV + 30( 0) : 0.695874 a.u. 18.936 eV + 31( 0) : 0.784328 a.u. 21.343 eV + 32( 0) : 0.788838 a.u. 21.465 eV + 33( 0) : 0.789274 a.u. 21.477 eV + 34( 0) : 0.799353 a.u. 21.752 eV + 35( 0) : 0.804611 a.u. 21.895 eV + 36( 0) : 0.838220 a.u. 22.809 eV + 37( 0) : 0.842822 a.u. 22.934 eV + 38( 0) : 0.899663 a.u. 24.481 eV + 39( 0) : 0.951784 a.u. 25.899 eV + 40( 0) : 1.050401 a.u. 28.583 eV + 41( 0) : 1.077608 a.u. 29.323 eV + 42( 0) : 1.094246 a.u. 29.776 eV + 43( 0) : 1.112185 a.u. 30.264 eV + 44( 0) : 1.113310 a.u. 30.295 eV + 45( 0) : 1.146937 a.u. 31.210 eV + 46( 0) : 1.171949 a.u. 31.890 eV + 47( 0) : 1.348856 a.u. 36.704 eV + 48( 0) : 1.403400 a.u. 38.188 eV + 49( 0) : 1.417987 a.u. 38.585 eV + 50( 0) : 1.481367 a.u. 40.310 eV + 51( 0) : 1.489555 a.u. 40.533 eV + 52( 0) : 1.496070 a.u. 40.710 eV + 53( 0) : 1.556020 a.u. 42.341 eV + 54( 0) : 1.632937 a.u. 44.434 eV + 55( 0) : 1.679735 a.u. 45.708 eV + 56( 0) : 1.716838 a.u. 46.718 eV + 57( 0) : 1.747454 a.u. 47.551 eV + 58( 0) : 1.808668 a.u. 49.216 eV + 59( 0) : 1.848193 a.u. 50.292 eV + 60( 0) : 1.952106 a.u. 53.120 eV + 61( 0) : 2.084747 a.u. 56.729 eV + 62( 0) : 2.343977 a.u. 63.783 eV + 63( 0) : 2.346717 a.u. 63.857 eV + 64( 0) : 2.519346 a.u. 68.555 eV + 65( 0) : 2.565419 a.u. 69.809 eV + 66( 0) : 2.654652 a.u. 72.237 eV + 67( 0) : 2.714614 a.u. 73.868 eV + 68( 0) : 2.726737 a.u. 74.198 eV + 69( 0) : 2.727165 a.u. 74.210 eV + 70( 0) : 2.801056 a.u. 76.221 eV + 71( 0) : 2.804127 a.u. 76.304 eV + 72( 0) : 2.837783 a.u. 77.220 eV + 73( 0) : 2.837783 a.u. 77.220 eV + 74( 0) : 3.037490 a.u. 82.654 eV + 75( 0) : 3.043002 a.u. 82.804 eV + 76( 0) : 3.169520 a.u. 86.247 eV + 77( 0) : 3.177222 a.u. 86.457 eV + 78( 0) : 3.220571 a.u. 87.636 eV + 79( 0) : 3.226668 a.u. 87.802 eV + 80( 0) : 3.233957 a.u. 88.000 eV + 81( 0) : 3.240133 a.u. 88.168 eV + 82( 0) : 3.240760 a.u. 88.186 eV + 83( 0) : 3.256540 a.u. 88.615 eV + 84( 0) : 3.256579 a.u. 88.616 eV + 85( 0) : 3.289876 a.u. 89.522 eV + 86( 0) : 3.300625 a.u. 89.815 eV + 87( 0) : 3.318096 a.u. 90.290 eV + 88( 0) : 3.318479 a.u. 90.300 eV + 89( 0) : 3.430149 a.u. 93.339 eV + 90( 0) : 3.436843 a.u. 93.521 eV + 91( 0) : 3.476243 a.u. 94.593 eV + 92( 0) : 3.480585 a.u. 94.712 eV + 93( 0) : 3.506764 a.u. 95.424 eV + 94( 0) : 3.513980 a.u. 95.620 eV + 95( 0) : 3.528057 a.u. 96.003 eV + 96( 0) : 3.623982 a.u. 98.614 eV + 97( 0) : 3.663767 a.u. 99.696 eV + 98( 0) : 3.746093 a.u. 101.936 eV + 99( 0) : 3.767425 a.u. 102.517 eV + 100( 0) : 3.786130 a.u. 103.026 eV + 101( 0) : 3.891967 a.u. 105.906 eV + 102( 0) : 3.924695 a.u. 106.796 eV + 103( 0) : 3.925044 a.u. 106.806 eV + 104( 0) : 3.988179 a.u. 108.524 eV + 105( 0) : 4.047544 a.u. 110.139 eV + 106( 0) : 4.101778 a.u. 111.615 eV + 107( 0) : 4.146364 a.u. 112.828 eV + 108( 0) : 4.179533 a.u. 113.731 eV + 109( 0) : 4.190423 a.u. 114.027 eV + 110( 0) : 4.238848 a.u. 115.345 eV + 111( 0) : 4.302974 a.u. 117.090 eV + 112( 0) : 4.335167 a.u. 117.966 eV + 113( 0) : 4.359959 a.u. 118.641 eV + 114( 0) : 4.458818 a.u. 121.331 eV + 115( 0) : 4.502537 a.u. 122.520 eV + 116( 0) : 4.523912 a.u. 123.102 eV + 117( 0) : 4.524043 a.u. 123.105 eV + 118( 0) : 4.594381 a.u. 125.019 eV + 119( 0) : 4.599954 a.u. 125.171 eV + 120( 0) : 4.819359 a.u. 131.141 eV + 121( 0) : 4.922982 a.u. 133.961 eV + 122( 0) : 4.924431 a.u. 134.001 eV + 123( 0) : 4.946540 a.u. 134.602 eV + 124( 0) : 5.021627 a.u. 136.645 eV + 125( 0) : 5.022753 a.u. 136.676 eV + 126( 0) : 5.145016 a.u. 140.003 eV + 127( 0) : 5.364202 a.u. 145.967 eV + 128( 0) : 5.609857 a.u. 152.652 eV + 129( 0) : 5.767987 a.u. 156.955 eV + 130( 0) : 5.793821 a.u. 157.658 eV + 131( 0) : 5.823478 a.u. 158.465 eV + 132( 0) : 5.823833 a.u. 158.475 eV + 133( 0) : 5.837622 a.u. 158.850 eV + 134( 0) : 5.983990 a.u. 162.833 eV + 135( 0) : 6.137160 a.u. 167.001 eV + 136( 0) : 6.182961 a.u. 168.247 eV + 137( 0) : 6.237788 a.u. 169.739 eV + 138( 0) : 6.339395 a.u. 172.504 eV + 139( 0) : 6.343026 a.u. 172.603 eV + 140( 0) : 6.425943 a.u. 174.859 eV + 141( 0) : 6.897393 a.u. 187.688 eV + 142( 0) : 7.129386 a.u. 194.000 eV + 143( 0) : 9.799761 a.u. 266.665 eV + 144( 0) : 11.647910 a.u. 316.956 eV + 145( 0) : 16.847262 a.u. 458.437 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.251 sec +Reference energy ... -132.433007204 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 132458 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.318 sec +AO-integral generation ... 0.250 sec +Half transformation ... 2.616 sec +K-integral sorting ... 3.228 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 368133 b 0 skpd 0.046 s ( 0.000 ms/b) +: 490401 b 0 skpd 0.051 s ( 0.000 ms/b) +: 283077 b 0 skpd 0.043 s ( 0.000 ms/b) +: 87714 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176757 b 0 skpd 0.032 s ( 0.000 ms/b) +: 195363 b 0 skpd 0.056 s ( 0.000 ms/b) +: 59805 b 0 skpd 0.026 s ( 0.000 ms/b) +: 63792 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33225 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7974 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.616 sec +AO-integral generation ... 0.306 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.227 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.087 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.130 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064374769 +EMP2(bb)= -0.048602771 +EMP2(ab)= -0.386123453 +EMP2(a) = -0.001624878 +EMP2(b) = -0.001584527 + +Initial guess performed in 0.042 sec +E(0) ... -132.433007204 +E(MP2) ... -0.502310398 +Initial E(tot) ... -132.935317602 + ... 0.170660799 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935365236 -0.502358032 -0.000047635 0.021756369 3.52 0.027520663 + *** Turning on DIIS *** + 1 -132.946211911 -0.513204707 -0.010846675 0.008020227 2.80 0.045396284 + 2 -132.959452653 -0.526445449 -0.013240742 0.003900628 2.89 0.050514790 + 3 -132.962830141 -0.529822938 -0.003377488 0.001994568 2.89 0.055081760 + 4 -132.963763689 -0.530756485 -0.000933547 0.000582415 2.96 0.056723716 + 5 -132.963896798 -0.530889594 -0.000133109 0.000195290 3.00 0.057021005 + 6 -132.963922766 -0.530915562 -0.000025968 0.000078865 3.11 0.057007203 + 7 -132.963924233 -0.530917029 -0.000001467 0.000040917 2.94 0.056971042 + 8 -132.963923346 -0.530916142 0.000000887 0.000022630 2.90 0.056953880 + 9 -132.963922975 -0.530915771 0.000000371 0.000018717 2.91 0.056947769 + 10 -132.963922865 -0.530915661 0.000000110 0.000015318 2.88 0.056946789 + 11 -132.963922805 -0.530915601 0.000000060 0.000012494 2.91 0.056947614 + 12 -132.963922898 -0.530915694 -0.000000093 0.000009000 2.89 0.056948576 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433007204 +E(CORR) ... -0.530915694 +E(TOT) ... -132.963922898 +Singles norm **1/2 ... 0.056948576 ( 0.031272969, 0.025675606) +T1 diagnostic ... 0.013812058 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.082798 + 10a-> 14a 9b-> 14b 0.070533 + 11a-> 15a 9b-> 14b 0.048872 + 10a-> 14a 10b-> 15b 0.046315 + 10a-> 26a 9b-> 14b 0.039441 + 10a-> 14a 9b-> 26b 0.037376 + 11a-> 15a 10b-> 25b 0.035184 + 10a-> 16a 9b-> 14b 0.033647 + 10b-> 15b 9b-> 14b 0.030304 + 10b-> 14b 9b-> 15b 0.030304 + 11a-> 15a 10a-> 14a 0.028979 + 11a-> 14a 10a-> 15a 0.028979 + 11a-> 25a 10b-> 15b 0.028850 + 11a-> 27a 10b-> 15b 0.028735 + 10a-> 26a 9b-> 26b 0.026614 + 7a-> 30a 7b-> 29b 0.026350 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022571788 + alpha-alpha-alpha ... -0.000526327 ( 2.3%) + alpha-alpha-beta ... -0.011545575 ( 51.2%) + alpha-beta -beta ... -0.010132355 ( 44.9%) + beta -beta -beta ... -0.000367531 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022571788 + +Final correlation energy ... -0.553487482 +E(CCSD) ... -132.963922898 +E(CCSD(T)) ... -132.986494686 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204422816 sqrt= 1.097461988 +W(HF) = 0.830273212 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 60.325 sec + +Fock Matrix Formation ... 0.251 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.718 sec ( 2.8%) +State Vector Update ... 0.103 sec ( 0.2%) +Sigma-vector construction ... 36.796 sec ( 61.0%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.120 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.339 sec ( 3.6% of sigma) + (4-ext) ... 25.039 sec ( 68.0% of sigma) + ... 1.443 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.112 sec ( 0.3% of sigma) + Fock-dressing ... 2.434 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.144 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.157 sec ( 14.0% of sigma) + Pair energies ... 0.012 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.615 sec ( 12.6% of ALL) + I/O of integral and amplitudes ... 1.211 sec ( 15.9% of (T)) + External N**7 contributions ... 4.340 sec ( 57.0% of (T)) + Internal N**7 contributions ... 0.417 sec ( 5.5% of (T)) + N**6 triples energy contributions ... 1.578 sec ( 20.7% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986494685885 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.002618207 0.006488377 -0.003947326 + 2 C : 0.003217754 -0.004807453 0.003450121 + 3 H : 0.000045957 -0.000229613 0.000071173 + 4 N : -0.005267288 -0.000177228 -0.002116609 + 5 H : 0.003690347 -0.002085898 -0.003225228 + 6 H : 0.001267193 0.002037588 0.005353732 + 7 H : -0.000335756 -0.001225774 0.000414137 + +Norm of the cartesian gradient ... 0.014380489 +RMS gradient ... 0.003138080 +MAX gradient ... 0.006488377 + +------- +TIMINGS +------- + +Total numerical gradient time ... 976.094 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... angle reaching linearity! 179.0652 +done + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! SERIOUS PROBLEM WITH INTERNALS - ANGLE IS APPROACHING 180 OR 0 DEGREES ! + ! REBUILDING A NEW SET OF INTERNALS ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +Making redundant internal coordinates ... (new redundants).... done +New number of internal coordinates ... 15 +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 15 +Current Energy .... -132.986494686 Eh +Current gradient norm .... 0.014380489 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (read) +Using the updated cartesian Hessian... done +Diagonalizing the Hessian .... done +Dimension of the hessian .... 15 +Lowest eigenvalues of the non projected Hessian: + 0.000000000 0.000053959 0.005206132 0.008455481 0.017278587 +done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.815624927 +Lowest eigenvalues of augmented Hessian: + -0.001623715 0.000833755 0.005323598 0.008460420 0.017333463 +Length of the computed step .... 0.709371409 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.001624 + iter: 1 x= -0.002340 g= 576.853797 f(x)= 0.413208 + iter: 2 x= -0.003168 g= 200.518089 f(x)= 0.166011 + iter: 3 x= -0.003861 g= 83.501898 f(x)= 0.057844 + iter: 4 x= -0.004161 g= 47.234882 f(x)= 0.014168 + iter: 5 x= -0.004198 g= 38.104183 f(x)= 0.001436 + iter: 6 x= -0.004199 g= 37.131725 f(x)= 0.000018 + iter: 7 x= -0.004199 g= 37.119142 f(x)= 0.000000 + iter: 8 x= -0.004199 g= 37.119140 f(x)= 0.000000 +The output lambda is .... -0.004199 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0774596669 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1332306197 RMS(Int)= 0.0584417210 + Iter 1: RMS(Cart)= 0.1019732343 RMS(Int)= 0.0440204795 + Iter 2: RMS(Cart)= 0.1212131475 RMS(Int)= 0.0536923205 + Iter 3: RMS(Cart)= 0.1290467856 RMS(Int)= 0.0539453707 + Iter 4: RMS(Cart)= 0.1415529836 RMS(Int)= 0.0552405534 + Iter 5: RMS(Cart)= 0.1593017994 RMS(Int)= 0.0572700540 + Iter 6: RMS(Cart)= 0.1826881374 RMS(Int)= 0.0602883272 + Iter 7: RMS(Cart)= 0.2126720947 RMS(Int)= 0.0651513807 + Iter 8: RMS(Cart)= 0.2512293937 RMS(Int)= 0.0748361277 + Iter 9: RMS(Cart)= 0.3023579661 RMS(Int)= 0.0942082240 + Iter 10: RMS(Cart)= 0.3744258198 RMS(Int)= 0.1224769453 + Iter 11: RMS(Cart)= 0.4842757823 RMS(Int)= 0.1632191646 + Iter 12: RMS(Cart)= 0.6620292020 RMS(Int)= 0.2478728931 + Iter 13: RMS(Cart)= 0.9614027409 RMS(Int)= 0.4179259349 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0469095451 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1004094288 RMS(Int)= 0.0133457222 + Iter 1: RMS(Cart)= 0.0983829501 RMS(Int)= 0.0430674091 + Iter 2: RMS(Cart)= 0.1229918250 RMS(Int)= 0.0539996873 + Iter 3: RMS(Cart)= 0.1312633357 RMS(Int)= 0.0539651580 + Iter 4: RMS(Cart)= 0.1433064352 RMS(Int)= 0.0549599463 + Iter 5: RMS(Cart)= 0.1596425953 RMS(Int)= 0.0566025367 + Iter 6: RMS(Cart)= 0.1804730579 RMS(Int)= 0.0590520127 + Iter 7: RMS(Cart)= 0.2064588398 RMS(Int)= 0.0625902456 + Iter 8: RMS(Cart)= 0.2389812800 RMS(Int)= 0.0677017128 + Iter 9: RMS(Cart)= 0.2805068204 RMS(Int)= 0.0752474565 + Iter 10: RMS(Cart)= 0.3352622808 RMS(Int)= 0.0868425335 + Iter 11: RMS(Cart)= 0.4105820052 RMS(Int)= 0.1057001845 + Iter 12: RMS(Cart)= 0.5197027903 RMS(Int)= 0.1383606089 + Iter 13: RMS(Cart)= 0.6877627625 RMS(Int)= 0.1709218768 + Iter 14: RMS(Cart)= 0.9649690862 RMS(Int)= 0.3275750617 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0426347568 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0952101147 RMS(Int)= 0.0054511048 + Iter 1: RMS(Cart)= 0.0931892913 RMS(Int)= 0.0415082378 + Iter 2: RMS(Cart)= 0.1196137613 RMS(Int)= 0.0538149007 + Iter 3: RMS(Cart)= 0.1272395134 RMS(Int)= 0.0537704499 + Iter 4: RMS(Cart)= 0.1394382010 RMS(Int)= 0.0548514014 + Iter 5: RMS(Cart)= 0.1566788945 RMS(Int)= 0.0566596760 + Iter 6: RMS(Cart)= 0.1793656447 RMS(Int)= 0.0594709100 + Iter 7: RMS(Cart)= 0.2085902543 RMS(Int)= 0.0646042588 + Iter 8: RMS(Cart)= 0.2470276341 RMS(Int)= 0.0807044055 + Iter 9: RMS(Cart)= 0.3022607571 RMS(Int)= 0.1241095003 + Iter 10: RMS(Cart)= 0.3954425279 RMS(Int)= 0.1695870422 + Iter 11: RMS(Cart)= 0.5619445649 RMS(Int)= 0.2558741767 + Iter 12: RMS(Cart)= 0.8519295102 RMS(Int)= 0.4263094186 + Iter 13: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0413335721 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0904678054 RMS(Int)= 0.0078002528 + Iter 1: RMS(Cart)= 0.0925975429 RMS(Int)= 0.0417458938 + Iter 2: RMS(Cart)= 0.1189444021 RMS(Int)= 0.0537068840 + Iter 3: RMS(Cart)= 0.1264607767 RMS(Int)= 0.0536002680 + Iter 4: RMS(Cart)= 0.1379134593 RMS(Int)= 0.0545373949 + Iter 5: RMS(Cart)= 0.1537973350 RMS(Int)= 0.0561336929 + Iter 6: RMS(Cart)= 0.1743267244 RMS(Int)= 0.0585323009 + Iter 7: RMS(Cart)= 0.2001594844 RMS(Int)= 0.0619850403 + Iter 8: RMS(Cart)= 0.2326269104 RMS(Int)= 0.0669218415 + Iter 9: RMS(Cart)= 0.2740722305 RMS(Int)= 0.0741030319 + Iter 10: RMS(Cart)= 0.3284955539 RMS(Int)= 0.0849452919 + Iter 11: RMS(Cart)= 0.4028412473 RMS(Int)= 0.1022506121 + Iter 12: RMS(Cart)= 0.5096517188 RMS(Int)= 0.1318108302 + Iter 13: RMS(Cart)= 0.6710530207 RMS(Int)= 0.1558448568 + Iter 14: RMS(Cart)= 0.9315965799 RMS(Int)= 0.2987024646 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0411282004 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0911665825 RMS(Int)= 0.0062986570 + Iter 1: RMS(Cart)= 0.0920027203 RMS(Int)= 0.0414985103 + Iter 2: RMS(Cart)= 0.1183606004 RMS(Int)= 0.0536790186 + Iter 3: RMS(Cart)= 0.1259665075 RMS(Int)= 0.0536084134 + Iter 4: RMS(Cart)= 0.1379620437 RMS(Int)= 0.0546351920 + Iter 5: RMS(Cart)= 0.1547897205 RMS(Int)= 0.0563636476 + Iter 6: RMS(Cart)= 0.1767606279 RMS(Int)= 0.0589706426 + Iter 7: RMS(Cart)= 0.2046671469 RMS(Int)= 0.0628823518 + Iter 8: RMS(Cart)= 0.2400924687 RMS(Int)= 0.0692451166 + Iter 9: RMS(Cart)= 0.2860182164 RMS(Int)= 0.0807485943 + Iter 10: RMS(Cart)= 0.3482396553 RMS(Int)= 0.1009751607 + Iter 11: RMS(Cart)= 0.4383879040 RMS(Int)= 0.1329620690 + Iter 12: RMS(Cart)= 0.5794380450 RMS(Int)= 0.1901424597 + Iter 13: RMS(Cart)= 0.8124898508 RMS(Int)= 0.3080603163 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0411016547 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0899504854 RMS(Int)= 0.0073680998 + Iter 1: RMS(Cart)= 0.0915111896 RMS(Int)= 0.0414662963 + Iter 2: RMS(Cart)= 0.1178709616 RMS(Int)= 0.0535644177 + Iter 3: RMS(Cart)= 0.1251679126 RMS(Int)= 0.0534648553 + Iter 4: RMS(Cart)= 0.1364774293 RMS(Int)= 0.0544124806 + Iter 5: RMS(Cart)= 0.1522560066 RMS(Int)= 0.0560230292 + Iter 6: RMS(Cart)= 0.1727216919 RMS(Int)= 0.0584375198 + Iter 7: RMS(Cart)= 0.1985313667 RMS(Int)= 0.0619083924 + Iter 8: RMS(Cart)= 0.2310063392 RMS(Int)= 0.0668714125 + Iter 9: RMS(Cart)= 0.2724715614 RMS(Int)= 0.0741035177 + Iter 10: RMS(Cart)= 0.3268997745 RMS(Int)= 0.0850635523 + Iter 11: RMS(Cart)= 0.4011925144 RMS(Int)= 0.1026601818 + Iter 12: RMS(Cart)= 0.5078165683 RMS(Int)= 0.1329741182 + Iter 13: RMS(Cart)= 0.6704375920 RMS(Int)= 0.1600273850 + Iter 14: RMS(Cart)= 0.9358461116 RMS(Int)= 0.3048225239 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409891586 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0900997060 RMS(Int)= 0.0070735772 + Iter 1: RMS(Cart)= 0.0914917234 RMS(Int)= 0.0414733683 + Iter 2: RMS(Cart)= 0.1179465403 RMS(Int)= 0.0536355992 + Iter 3: RMS(Cart)= 0.1255860532 RMS(Int)= 0.0535635755 + Iter 4: RMS(Cart)= 0.1375263301 RMS(Int)= 0.0545811841 + Iter 5: RMS(Cart)= 0.1542253458 RMS(Int)= 0.0562973917 + Iter 6: RMS(Cart)= 0.1759884383 RMS(Int)= 0.0588685888 + Iter 7: RMS(Cart)= 0.2035650169 RMS(Int)= 0.0626061475 + Iter 8: RMS(Cart)= 0.2383983332 RMS(Int)= 0.0681081955 + Iter 9: RMS(Cart)= 0.2830184598 RMS(Int)= 0.0764896823 + Iter 10: RMS(Cart)= 0.3418095384 RMS(Int)= 0.0896587566 + Iter 11: RMS(Cart)= 0.4225866943 RMS(Int)= 0.1109402202 + Iter 12: RMS(Cart)= 0.5399106510 RMS(Int)= 0.1474875118 + Iter 13: RMS(Cart)= 0.7207421776 RMS(Int)= 0.1945921920 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0410314941 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0898077681 RMS(Int)= 0.0073684583 + Iter 1: RMS(Cart)= 0.0913345085 RMS(Int)= 0.0414079130 + Iter 2: RMS(Cart)= 0.1176716141 RMS(Int)= 0.0535226793 + Iter 3: RMS(Cart)= 0.1248889452 RMS(Int)= 0.0534291293 + Iter 4: RMS(Cart)= 0.1361442473 RMS(Int)= 0.0543829051 + Iter 5: RMS(Cart)= 0.1518778296 RMS(Int)= 0.0560025520 + Iter 6: RMS(Cart)= 0.1723122639 RMS(Int)= 0.0584300624 + Iter 7: RMS(Cart)= 0.1981070351 RMS(Int)= 0.0619214981 + Iter 8: RMS(Cart)= 0.2305845840 RMS(Int)= 0.0669213535 + Iter 9: RMS(Cart)= 0.2720720551 RMS(Int)= 0.0742261048 + Iter 10: RMS(Cart)= 0.3265492013 RMS(Int)= 0.0853391163 + Iter 11: RMS(Cart)= 0.4009366695 RMS(Int)= 0.1032728661 + Iter 12: RMS(Cart)= 0.5077507588 RMS(Int)= 0.1343555040 + Iter 13: RMS(Cart)= 0.6707897592 RMS(Int)= 0.1638512046 + Iter 14: RMS(Cart)= 0.9377068889 RMS(Int)= 0.3116091365 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409715490 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0898448605 RMS(Int)= 0.0073376798 + Iter 1: RMS(Cart)= 0.0913843800 RMS(Int)= 0.0414685212 + Iter 2: RMS(Cart)= 0.1178977112 RMS(Int)= 0.0536279523 + Iter 3: RMS(Cart)= 0.1255659846 RMS(Int)= 0.0535593634 + Iter 4: RMS(Cart)= 0.1375056057 RMS(Int)= 0.0545793713 + Iter 5: RMS(Cart)= 0.1541888720 RMS(Int)= 0.0563011911 + Iter 6: RMS(Cart)= 0.1759322221 RMS(Int)= 0.0588803157 + Iter 7: RMS(Cart)= 0.2034948395 RMS(Int)= 0.0626160911 + Iter 8: RMS(Cart)= 0.2383284759 RMS(Int)= 0.0680526232 + Iter 9: RMS(Cart)= 0.2829601585 RMS(Int)= 0.0761656257 + Iter 10: RMS(Cart)= 0.3417196070 RMS(Int)= 0.0886723539 + Iter 11: RMS(Cart)= 0.4222065965 RMS(Int)= 0.1087622276 + Iter 12: RMS(Cart)= 0.5383758394 RMS(Int)= 0.1433063371 + Iter 13: RMS(Cart)= 0.7162831272 RMS(Int)= 0.1809748975 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0410147155 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897759311 RMS(Int)= 0.0074181232 + Iter 1: RMS(Cart)= 0.0913225695 RMS(Int)= 0.0413965358 + Iter 2: RMS(Cart)= 0.1176534406 RMS(Int)= 0.0535114860 + Iter 3: RMS(Cart)= 0.1248387501 RMS(Int)= 0.0534205299 + Iter 4: RMS(Cart)= 0.1360711119 RMS(Int)= 0.0543770738 + Iter 5: RMS(Cart)= 0.1517847822 RMS(Int)= 0.0560012062 + Iter 6: RMS(Cart)= 0.1722050107 RMS(Int)= 0.0584356981 + Iter 7: RMS(Cart)= 0.1979931589 RMS(Int)= 0.0619387227 + Iter 8: RMS(Cart)= 0.2304734829 RMS(Int)= 0.0669595328 + Iter 9: RMS(Cart)= 0.2719766020 RMS(Int)= 0.0743049755 + Iter 10: RMS(Cart)= 0.3264903993 RMS(Int)= 0.0855016229 + Iter 11: RMS(Cart)= 0.4009549603 RMS(Int)= 0.1036152238 + Iter 12: RMS(Cart)= 0.5079347624 RMS(Int)= 0.1350982596 + Iter 13: RMS(Cart)= 0.6713552705 RMS(Int)= 0.1657893058 + Iter 14: RMS(Cart)= 0.9392317813 RMS(Int)= 0.3150529540 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409693703 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897905623 RMS(Int)= 0.0074284960 + Iter 1: RMS(Cart)= 0.0913774137 RMS(Int)= 0.0414699137 + Iter 2: RMS(Cart)= 0.1179166405 RMS(Int)= 0.0536279655 + Iter 3: RMS(Cart)= 0.1256010965 RMS(Int)= 0.0535619450 + Iter 4: RMS(Cart)= 0.1375470008 RMS(Int)= 0.0545846473 + Iter 5: RMS(Cart)= 0.1542343656 RMS(Int)= 0.0563115856 + Iter 6: RMS(Cart)= 0.1759871502 RMS(Int)= 0.0588992277 + Iter 7: RMS(Cart)= 0.2035738859 RMS(Int)= 0.0626462527 + Iter 8: RMS(Cart)= 0.2384606098 RMS(Int)= 0.0680895095 + Iter 9: RMS(Cart)= 0.2831975042 RMS(Int)= 0.0761871056 + Iter 10: RMS(Cart)= 0.3421512969 RMS(Int)= 0.0886426564 + Iter 11: RMS(Cart)= 0.4229778008 RMS(Int)= 0.1086576174 + Iter 12: RMS(Cart)= 0.5397134109 RMS(Int)= 0.1430752408 + Iter 13: RMS(Cart)= 0.7187558208 RMS(Int)= 0.1795680155 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0410125594 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897736676 RMS(Int)= 0.0074523489 + Iter 1: RMS(Cart)= 0.0913324243 RMS(Int)= 0.0413944731 + Iter 2: RMS(Cart)= 0.1176626465 RMS(Int)= 0.0535082608 + Iter 3: RMS(Cart)= 0.1248342923 RMS(Int)= 0.0534183598 + Iter 4: RMS(Cart)= 0.1360565092 RMS(Int)= 0.0543761328 + Iter 5: RMS(Cart)= 0.1517611762 RMS(Int)= 0.0560023598 + Iter 6: RMS(Cart)= 0.1721748696 RMS(Int)= 0.0584402253 + Iter 7: RMS(Cart)= 0.1979599209 RMS(Int)= 0.0619489336 + Iter 8: RMS(Cart)= 0.2304416393 RMS(Int)= 0.0669800159 + Iter 9: RMS(Cart)= 0.2719526688 RMS(Int)= 0.0743452375 + Iter 10: RMS(Cart)= 0.3264855009 RMS(Int)= 0.0855820967 + Iter 11: RMS(Cart)= 0.4009911052 RMS(Int)= 0.1037812522 + Iter 12: RMS(Cart)= 0.5080608644 RMS(Int)= 0.1354528437 + Iter 13: RMS(Cart)= 0.6716912089 RMS(Int)= 0.1666917841 + Iter 14: RMS(Cart)= 0.9400982510 RMS(Int)= 0.3166713308 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409692268 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897814844 RMS(Int)= 0.0074622559 + Iter 1: RMS(Cart)= 0.0913858307 RMS(Int)= 0.0414714430 + Iter 2: RMS(Cart)= 0.1179367157 RMS(Int)= 0.0536288012 + Iter 3: RMS(Cart)= 0.1256290585 RMS(Int)= 0.0535641633 + Iter 4: RMS(Cart)= 0.1375792704 RMS(Int)= 0.0545884450 + Iter 5: RMS(Cart)= 0.1542710264 RMS(Int)= 0.0563182460 + Iter 6: RMS(Cart)= 0.1760321305 RMS(Int)= 0.0589107182 + Iter 7: RMS(Cart)= 0.2036361917 RMS(Int)= 0.0626649936 + Iter 8: RMS(Cart)= 0.2385574123 RMS(Int)= 0.0681170510 + Iter 9: RMS(Cart)= 0.2833601989 RMS(Int)= 0.0762229322 + Iter 10: RMS(Cart)= 0.3424368935 RMS(Int)= 0.0886898327 + Iter 11: RMS(Cart)= 0.4234899990 RMS(Int)= 0.1087375262 + Iter 12: RMS(Cart)= 0.5406422356 RMS(Int)= 0.1432147897 + Iter 13: RMS(Cart)= 0.7205612601 RMS(Int)= 0.1796492385 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0410129062 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897774726 RMS(Int)= 0.0074700919 + Iter 1: RMS(Cart)= 0.0913418580 RMS(Int)= 0.0413941947 + Iter 2: RMS(Cart)= 0.1176728606 RMS(Int)= 0.0535072695 + Iter 3: RMS(Cart)= 0.1248384866 RMS(Int)= 0.0534177884 + Iter 4: RMS(Cart)= 0.1360561071 RMS(Int)= 0.0543761089 + Iter 5: RMS(Cart)= 0.1517566089 RMS(Int)= 0.0560033010 + Iter 6: RMS(Cart)= 0.1721671818 RMS(Int)= 0.0584427541 + Iter 7: RMS(Cart)= 0.1979506060 RMS(Int)= 0.0619541632 + Iter 8: RMS(Cart)= 0.2304326912 RMS(Int)= 0.0669901319 + Iter 9: RMS(Cart)= 0.2719470489 RMS(Int)= 0.0743647296 + Iter 10: RMS(Cart)= 0.3264883740 RMS(Int)= 0.0856205535 + Iter 11: RMS(Cart)= 0.4010128642 RMS(Int)= 0.1038598394 + Iter 12: RMS(Cart)= 0.5081249197 RMS(Int)= 0.1356193589 + Iter 13: RMS(Cart)= 0.6718555535 RMS(Int)= 0.1671111120 + Iter 14: RMS(Cart)= 0.9405191609 RMS(Int)= 0.3174257720 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409692920 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897827780 RMS(Int)= 0.0074754564 + Iter 1: RMS(Cart)= 0.0913940577 RMS(Int)= 0.0414723299 + Iter 2: RMS(Cart)= 0.1179506306 RMS(Int)= 0.0536294135 + Iter 3: RMS(Cart)= 0.1256465721 RMS(Int)= 0.0535654534 + Iter 4: RMS(Cart)= 0.1375990893 RMS(Int)= 0.0545905509 + Iter 5: RMS(Cart)= 0.1542935136 RMS(Int)= 0.0563217888 + Iter 6: RMS(Cart)= 0.1760594770 RMS(Int)= 0.0589166835 + Iter 7: RMS(Cart)= 0.2036730480 RMS(Int)= 0.0626747414 + Iter 8: RMS(Cart)= 0.2386124371 RMS(Int)= 0.0681320631 + Iter 9: RMS(Cart)= 0.2834491561 RMS(Int)= 0.0762449296 + Iter 10: RMS(Cart)= 0.3425886819 RMS(Int)= 0.0887239982 + Iter 11: RMS(Cart)= 0.4237583211 RMS(Int)= 0.1087999546 + Iter 12: RMS(Cart)= 0.5411284355 RMS(Int)= 0.1433297760 + Iter 13: RMS(Cart)= 0.7215144323 RMS(Int)= 0.1798344835 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0410133368 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897823305 RMS(Int)= 0.0074781830 + Iter 1: RMS(Cart)= 0.0913491025 RMS(Int)= 0.0413942330 + Iter 2: RMS(Cart)= 0.1176812429 RMS(Int)= 0.0535070016 + Iter 3: RMS(Cart)= 0.1248441726 RMS(Int)= 0.0534176705 + Iter 4: RMS(Cart)= 0.1360596643 RMS(Int)= 0.0543762339 + Iter 5: RMS(Cart)= 0.1517581740 RMS(Int)= 0.0560038713 + Iter 6: RMS(Cart)= 0.1721671618 RMS(Int)= 0.0584440754 + Iter 7: RMS(Cart)= 0.1979495991 RMS(Int)= 0.0619567793 + Iter 8: RMS(Cart)= 0.2304315055 RMS(Int)= 0.0669951016 + Iter 9: RMS(Cart)= 0.2719469035 RMS(Int)= 0.0743742144 + Iter 10: RMS(Cart)= 0.3264914440 RMS(Int)= 0.0856391471 + Iter 11: RMS(Cart)= 0.4010236417 RMS(Int)= 0.1038976367 + Iter 12: RMS(Cart)= 0.5081537938 RMS(Int)= 0.1356990019 + Iter 13: RMS(Cart)= 0.6719289166 RMS(Int)= 0.1673109302 + Iter 14: RMS(Cart)= 0.9407097962 RMS(Int)= 0.3177854401 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409693391 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897866403 RMS(Int)= 0.0074805296 + Iter 1: RMS(Cart)= 0.0914006636 RMS(Int)= 0.0414727740 + Iter 2: RMS(Cart)= 0.1179603551 RMS(Int)= 0.0536298012 + Iter 3: RMS(Cart)= 0.1256578516 RMS(Int)= 0.0535661658 + Iter 4: RMS(Cart)= 0.1376115452 RMS(Int)= 0.0545916819 + Iter 5: RMS(Cart)= 0.1543074855 RMS(Int)= 0.0563236322 + Iter 6: RMS(Cart)= 0.1760761569 RMS(Int)= 0.0589197191 + Iter 7: RMS(Cart)= 0.2036947784 RMS(Int)= 0.0626796895 + Iter 8: RMS(Cart)= 0.2386434424 RMS(Int)= 0.0681399094 + Iter 9: RMS(Cart)= 0.2834970172 RMS(Int)= 0.0762572072 + Iter 10: RMS(Cart)= 0.3426672464 RMS(Int)= 0.0887444054 + Iter 11: RMS(Cart)= 0.4238934487 RMS(Int)= 0.1088379841 + Iter 12: RMS(Cart)= 0.5413694972 RMS(Int)= 0.1434020323 + Iter 13: RMS(Cart)= 0.7219883139 RMS(Int)= 0.1799720552 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0410135713 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897873259 RMS(Int)= 0.0074814108 + Iter 1: RMS(Cart)= 0.0913549696 RMS(Int)= 0.0413943146 + Iter 2: RMS(Cart)= 0.1176883445 RMS(Int)= 0.0535070030 + Iter 3: RMS(Cart)= 0.1248500549 RMS(Int)= 0.0534177033 + Iter 4: RMS(Cart)= 0.1360645264 RMS(Int)= 0.0543763723 + Iter 5: RMS(Cart)= 0.1517620249 RMS(Int)= 0.0560042178 + Iter 6: RMS(Cart)= 0.1721701210 RMS(Int)= 0.0584447882 + Iter 7: RMS(Cart)= 0.1979518553 RMS(Int)= 0.0619581391 + Iter 8: RMS(Cart)= 0.2304333179 RMS(Int)= 0.0669976497 + Iter 9: RMS(Cart)= 0.2719486747 RMS(Int)= 0.0743790479 + Iter 10: RMS(Cart)= 0.3264939345 RMS(Int)= 0.0856485842 + Iter 11: RMS(Cart)= 0.4010285390 RMS(Int)= 0.1039167419 + Iter 12: RMS(Cart)= 0.5081652861 RMS(Int)= 0.1357390103 + Iter 13: RMS(Cart)= 0.6719583530 RMS(Int)= 0.1674113521 + Iter 14: RMS(Cart)= 0.9407903283 RMS(Int)= 0.3179659094 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409693593 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897912267 RMS(Int)= 0.0074821761 + Iter 1: RMS(Cart)= 0.0914062198 RMS(Int)= 0.0414729866 + Iter 2: RMS(Cart)= 0.1179678999 RMS(Int)= 0.0536300626 + Iter 3: RMS(Cart)= 0.1256660072 RMS(Int)= 0.0535665853 + Iter 4: RMS(Cart)= 0.1376203234 RMS(Int)= 0.0545923296 + Iter 5: RMS(Cart)= 0.1543171867 RMS(Int)= 0.0563246491 + Iter 6: RMS(Cart)= 0.1760874799 RMS(Int)= 0.0589213442 + Iter 7: RMS(Cart)= 0.2037089573 RMS(Int)= 0.0626823248 + Iter 8: RMS(Cart)= 0.2386625853 RMS(Int)= 0.0681442351 + Iter 9: RMS(Cart)= 0.2835247961 RMS(Int)= 0.0762644671 + Iter 10: RMS(Cart)= 0.3427102728 RMS(Int)= 0.0887572092 + Iter 11: RMS(Cart)= 0.4239640469 RMS(Int)= 0.1088621029 + Iter 12: RMS(Cart)= 0.5414914213 RMS(Int)= 0.1434494090 + Iter 13: RMS(Cart)= 0.7222283989 RMS(Int)= 0.1800715578 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0410136666 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897923252 RMS(Int)= 0.0074823227 + Iter 1: RMS(Cart)= 0.0913601440 RMS(Int)= 0.0413943954 + Iter 2: RMS(Cart)= 0.1176947848 RMS(Int)= 0.0535071150 + Iter 3: RMS(Cart)= 0.1248559391 RMS(Int)= 0.0534177934 + Iter 4: RMS(Cart)= 0.1360698908 RMS(Int)= 0.0543765059 + Iter 5: RMS(Cart)= 0.1517668216 RMS(Int)= 0.0560044515 + Iter 6: RMS(Cart)= 0.1721743387 RMS(Int)= 0.0584452125 + Iter 7: RMS(Cart)= 0.1979554963 RMS(Int)= 0.0619589143 + Iter 8: RMS(Cart)= 0.2304363897 RMS(Int)= 0.0669990813 + Iter 9: RMS(Cart)= 0.2719512030 RMS(Int)= 0.0743817488 + Iter 10: RMS(Cart)= 0.3264960253 RMS(Int)= 0.0856538391 + Iter 11: RMS(Cart)= 0.4010305790 RMS(Int)= 0.1039273325 + Iter 12: RMS(Cart)= 0.5081685870 RMS(Int)= 0.1357610003 + Iter 13: RMS(Cart)= 0.6719672874 RMS(Int)= 0.1674667458 + Iter 14: RMS(Cart)= 0.9408196978 RMS(Int)= 0.3180651089 + Iter 15: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0409693641 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0897960561 RMS(Int)= 0.0074823221 + Iter 1: RMS(Cart)= 0.0914112416 RMS(Int)= 0.0414730879 + Iter 2: RMS(Cart)= 0.1179744081 RMS(Int)= 0.0536302619 + Iter 3: RMS(Cart)= 0.1256726952 RMS(Int)= 0.0535668660 + Iter 4: RMS(Cart)= 0.1376273764 RMS(Int)= 0.0545927507 + Iter 5: RMS(Cart)= 0.1543248824 RMS(Int)= 0.0563252808 + Iter 6: RMS(Cart)= 0.1760962868 RMS(Int)= 0.0589223148 + Iter 7: RMS(Cart)= 0.2037195965 RMS(Int)= 0.0626838873 + Iter 8: RMS(Cart)= 0.2386761877 RMS(Int)= 0.0681469196 + Iter 9: RMS(Cart)= 0.2835432280 RMS(Int)= 0.0762693572 + Iter 10: RMS(Cart)= 0.3427367971 RMS(Int)= 0.0887663614 + Iter 11: RMS(Cart)= 0.4240047040 RMS(Int)= 0.1088794904 + Iter 12: RMS(Cart)= 0.5415580258 RMS(Int)= 0.1434846625 + Iter 13: RMS(Cart)= 0.7223598411 RMS(Int)= 0.1801514287 + Iter 14: RMS(Cart) increases - taking linear step, building new B-matrix and trying again +Not converged! Taking very first linear step. +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0027576560 0.0001000000 NO + MAX gradient 0.0068449844 0.0003000000 NO + RMS step 0.0774596669 0.0020000000 NO + MAX step 0.1847647379 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0510 Max(Angles) 10.59 + Max(Dihed) 0.00 Max(Improp) 6.90 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2077 -0.006845 0.0510 1.2587 + 2. B(H 2,C 1) 1.0632 -0.000207 0.0204 1.0836 + 3. B(H 4,N 3) 1.0325 0.005201 -0.0092 1.0233 + 4. B(H 5,N 3) 1.0333 0.005757 -0.0072 1.0260 + 5. B(H 6,N 3) 2.2972 -0.000065 -0.0474 2.2498 + 6. B(H 6,C 0) 1.0707 0.000786 -0.0025 1.0681 + 7. L(C 1,C 0,H 6, 2) 178.51 0.000053 -5.87 172.63 + 8. L(C 1,C 0,H 6, 1) 183.72 0.001445 1.44 185.16 + 9. L(C 0,C 1,H 2, 2) 179.61 0.000057 -0.57 179.05 + 10. L(C 0,C 1,H 2, 1) 181.19 -0.000117 0.07 181.26 + 11. A(H 4,N 3,H 6) 124.61 -0.000784 2.96 127.57 + 12. A(H 5,N 3,H 6) 124.31 -0.001081 4.16 128.47 + 13. A(H 4,N 3,H 5) 103.38 0.001345 -3.08 100.30 + 14. A(C 0,H 6,N 3) 173.91 0.000027 10.59 184.50 + 15. I(H 4,H 6,H 5,N 3) 28.76 0.000811 -6.90 21.86 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 18 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.835768 0.395833 -0.170285 + C -1.692136 1.076371 -0.805359 + H -2.429051 1.665778 -1.352297 + N 1.197910 -1.662427 1.475741 + H 1.942048 -2.271332 1.101811 + H 1.512303 -1.603197 2.460228 + H -0.129508 -0.240271 0.331259 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.579372 0.748016 -0.321791 + 1 C 6.0000 0 12.011 -3.197673 2.034045 -1.521907 + 2 H 1.0000 0 1.008 -4.590242 3.147864 -2.555471 + 3 N 7.0000 0 14.007 2.263722 -3.141532 2.788746 + 4 H 1.0000 0 1.008 3.669939 -4.292195 2.082122 + 5 H 1.0000 0 1.008 2.857839 -3.029604 4.649157 + 6 H 1.0000 0 1.008 -0.244735 -0.454046 0.625990 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.264838555680 0.00000000 0.00000000 + H 2 1 0 1.090682019711 179.83834604 0.00000000 + N 1 2 3 3.328915940450 174.02254336 168.09937707 + H 4 1 2 1.031663381813 128.78211107 90.69187707 + H 4 1 2 1.035164399467 128.34685770 244.37896724 + H 1 2 3 1.074698480537 176.13476732 200.98546037 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.390198473859 0.00000000 0.00000000 + H 2 1 0 2.061090316446 179.83834604 0.00000000 + N 1 2 3 6.290739450294 174.02254336 168.09937707 + H 4 1 2 1.949561254021 128.78211107 90.69187707 + H 4 1 2 1.956177218578 128.34685770 244.37896724 + H 1 2 3 2.030885804755 176.13476732 200.98546037 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4323 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 48.388216174412 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.305e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4100781869 0.000000000000 0.00350873 0.00015148 0.0507484 0.7000 + 1 -132.4129302045 -0.002852017672 0.00338557 0.00012872 0.0410446 0.7000 + ***Turning on DIIS*** + 2 -132.4152515557 -0.002321351208 0.00923232 0.00032518 0.0324996 0.0000 + 3 -132.4356311385 -0.020379582723 0.00257836 0.00008606 0.0111940 0.0000 + 4 -132.4220619953 0.013569143127 0.00180461 0.00006038 0.0083087 0.0000 + 5 -132.4209228700 0.001139125376 0.00202345 0.00005881 0.0065464 0.0000 + 6 -132.4238559216 -0.002933051676 0.00167406 0.00004425 0.0048931 0.0000 + 7 -132.4229636369 0.000892284751 0.00174331 0.00004197 0.0037577 0.0000 + 8 -132.4228379643 0.000125672562 0.00249756 0.00005690 0.0028268 0.0000 + 9 -132.4235878200 -0.000749855688 0.00217340 0.00004924 0.0017116 0.0000 + 10 -132.4236838296 -0.000096009609 0.00163123 0.00003643 0.0009408 0.0000 + 11 -132.4240941935 -0.000410363912 0.00034250 0.00000726 0.0002144 0.0000 + 12 -132.4241399566 -0.000045763063 0.00010687 0.00000298 0.0000773 0.0000 + 13 -132.4241287991 0.000011157516 0.00006045 0.00000170 0.0000349 0.0000 + 14 -132.4241327497 -0.000003950576 0.00002462 0.00000091 0.0000130 0.0000 + 15 -132.4241266583 0.000006091362 0.00001650 0.00000052 0.0000042 0.0000 + 16 -132.4241278969 -0.000001238605 0.00001698 0.00000052 0.0000024 0.0000 + 17 -132.4241274344 0.000000462540 0.00001936 0.00000059 0.0000019 0.0000 + 18 -132.4241271458 0.000000288522 0.00002712 0.00000083 0.0000014 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + +Total Energy : -132.42412773 Eh -3603.44371 eV + Last Energy change ... -5.8206e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.5204e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759476 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009476 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.581677 a.u. -423.999 eV + 1( 2) : -11.241730 a.u. -305.903 eV + 2( 2) : -11.237988 a.u. -305.801 eV + 3( 2) : -1.056083 a.u. -28.737 eV + 4( 2) : -0.990661 a.u. -26.957 eV + 5( 2) : -0.747490 a.u. -20.340 eV + 6( 2) : -0.651979 a.u. -17.741 eV + 7( 2) : -0.624668 a.u. -16.998 eV + 8( 2) : -0.487044 a.u. -13.253 eV + 9( 2) : -0.377327 a.u. -10.268 eV + 10( 2) : -0.377256 a.u. -10.266 eV + 11( 1) : -0.187033 a.u. -5.089 eV alpha= -14.519 beta= 4.340 + 12( 0) : 0.124892 a.u. 3.398 eV + 13( 0) : 0.165692 a.u. 4.509 eV + 14( 0) : 0.177908 a.u. 4.841 eV + 15( 0) : 0.179242 a.u. 4.877 eV + 16( 0) : 0.196950 a.u. 5.359 eV + 17( 0) : 0.261174 a.u. 7.107 eV + 18( 0) : 0.348540 a.u. 9.484 eV + 19( 0) : 0.388999 a.u. 10.585 eV + 20( 0) : 0.426819 a.u. 11.614 eV + 21( 0) : 0.451779 a.u. 12.294 eV + 22( 0) : 0.478338 a.u. 13.016 eV + 23( 0) : 0.545665 a.u. 14.848 eV + 24( 0) : 0.557688 a.u. 15.175 eV + 25( 0) : 0.572370 a.u. 15.575 eV + 26( 0) : 0.596999 a.u. 16.245 eV + 27( 0) : 0.622096 a.u. 16.928 eV + 28( 0) : 0.631586 a.u. 17.186 eV + 29( 0) : 0.658891 a.u. 17.929 eV + 30( 0) : 0.694605 a.u. 18.901 eV + 31( 0) : 0.784728 a.u. 21.354 eV + 32( 0) : 0.785113 a.u. 21.364 eV + 33( 0) : 0.789368 a.u. 21.480 eV + 34( 0) : 0.790937 a.u. 21.522 eV + 35( 0) : 0.806597 a.u. 21.949 eV + 36( 0) : 0.826074 a.u. 22.479 eV + 37( 0) : 0.844803 a.u. 22.988 eV + 38( 0) : 0.874688 a.u. 23.801 eV + 39( 0) : 0.937576 a.u. 25.513 eV + 40( 0) : 1.021266 a.u. 27.790 eV + 41( 0) : 1.066323 a.u. 29.016 eV + 42( 0) : 1.084537 a.u. 29.512 eV + 43( 0) : 1.102438 a.u. 29.999 eV + 44( 0) : 1.104352 a.u. 30.051 eV + 45( 0) : 1.127967 a.u. 30.694 eV + 46( 0) : 1.178742 a.u. 32.075 eV + 47( 0) : 1.364709 a.u. 37.136 eV + 48( 0) : 1.392789 a.u. 37.900 eV + 49( 0) : 1.414413 a.u. 38.488 eV + 50( 0) : 1.463507 a.u. 39.824 eV + 51( 0) : 1.465796 a.u. 39.886 eV + 52( 0) : 1.501908 a.u. 40.869 eV + 53( 0) : 1.540930 a.u. 41.931 eV + 54( 0) : 1.615111 a.u. 43.949 eV + 55( 0) : 1.642613 a.u. 44.698 eV + 56( 0) : 1.727768 a.u. 47.015 eV + 57( 0) : 1.741716 a.u. 47.395 eV + 58( 0) : 1.805118 a.u. 49.120 eV + 59( 0) : 1.830106 a.u. 49.800 eV + 60( 0) : 1.998418 a.u. 54.380 eV + 61( 0) : 2.023823 a.u. 55.071 eV + 62( 0) : 2.353708 a.u. 64.048 eV + 63( 0) : 2.357986 a.u. 64.164 eV + 64( 0) : 2.507890 a.u. 68.243 eV + 65( 0) : 2.561248 a.u. 69.695 eV + 66( 0) : 2.652403 a.u. 72.176 eV + 67( 0) : 2.698066 a.u. 73.418 eV + 68( 0) : 2.701807 a.u. 73.520 eV + 69( 0) : 2.709180 a.u. 73.721 eV + 70( 0) : 2.740255 a.u. 74.566 eV + 71( 0) : 2.742788 a.u. 74.635 eV + 72( 0) : 2.850892 a.u. 77.577 eV + 73( 0) : 2.850892 a.u. 77.577 eV + 74( 0) : 3.024100 a.u. 82.290 eV + 75( 0) : 3.032521 a.u. 82.519 eV + 76( 0) : 3.131084 a.u. 85.201 eV + 77( 0) : 3.170135 a.u. 86.264 eV + 78( 0) : 3.203459 a.u. 87.171 eV + 79( 0) : 3.220065 a.u. 87.622 eV + 80( 0) : 3.220072 a.u. 87.623 eV + 81( 0) : 3.227700 a.u. 87.830 eV + 82( 0) : 3.254289 a.u. 88.554 eV + 83( 0) : 3.254966 a.u. 88.572 eV + 84( 0) : 3.266284 a.u. 88.880 eV + 85( 0) : 3.273673 a.u. 89.081 eV + 86( 0) : 3.281434 a.u. 89.292 eV + 87( 0) : 3.314338 a.u. 90.188 eV + 88( 0) : 3.314688 a.u. 90.197 eV + 89( 0) : 3.399341 a.u. 92.501 eV + 90( 0) : 3.428197 a.u. 93.286 eV + 91( 0) : 3.444131 a.u. 93.720 eV + 92( 0) : 3.455943 a.u. 94.041 eV + 93( 0) : 3.464803 a.u. 94.282 eV + 94( 0) : 3.466500 a.u. 94.328 eV + 95( 0) : 3.528392 a.u. 96.012 eV + 96( 0) : 3.630768 a.u. 98.798 eV + 97( 0) : 3.701380 a.u. 100.720 eV + 98( 0) : 3.745824 a.u. 101.929 eV + 99( 0) : 3.753053 a.u. 102.126 eV + 100( 0) : 3.765868 a.u. 102.474 eV + 101( 0) : 3.849460 a.u. 104.749 eV + 102( 0) : 3.880921 a.u. 105.605 eV + 103( 0) : 3.881074 a.u. 105.609 eV + 104( 0) : 3.959061 a.u. 107.732 eV + 105( 0) : 4.046522 a.u. 110.111 eV + 106( 0) : 4.107998 a.u. 111.784 eV + 107( 0) : 4.130030 a.u. 112.384 eV + 108( 0) : 4.156225 a.u. 113.097 eV + 109( 0) : 4.159801 a.u. 113.194 eV + 110( 0) : 4.221466 a.u. 114.872 eV + 111( 0) : 4.269047 a.u. 116.167 eV + 112( 0) : 4.308598 a.u. 117.243 eV + 113( 0) : 4.358206 a.u. 118.593 eV + 114( 0) : 4.427527 a.u. 120.479 eV + 115( 0) : 4.428458 a.u. 120.504 eV + 116( 0) : 4.456366 a.u. 121.264 eV + 117( 0) : 4.479164 a.u. 121.884 eV + 118( 0) : 4.546107 a.u. 123.706 eV + 119( 0) : 4.640799 a.u. 126.283 eV + 120( 0) : 4.788043 a.u. 130.289 eV + 121( 0) : 4.805303 a.u. 130.759 eV + 122( 0) : 4.811026 a.u. 130.915 eV + 123( 0) : 4.916175 a.u. 133.776 eV + 124( 0) : 5.012717 a.u. 136.403 eV + 125( 0) : 5.015946 a.u. 136.491 eV + 126( 0) : 5.109496 a.u. 139.036 eV + 127( 0) : 5.369295 a.u. 146.106 eV + 128( 0) : 5.616237 a.u. 152.826 eV + 129( 0) : 5.654503 a.u. 153.867 eV + 130( 0) : 5.655631 a.u. 153.898 eV + 131( 0) : 5.714049 a.u. 155.487 eV + 132( 0) : 5.795477 a.u. 157.703 eV + 133( 0) : 5.817986 a.u. 158.315 eV + 134( 0) : 5.980108 a.u. 162.727 eV + 135( 0) : 6.053898 a.u. 164.735 eV + 136( 0) : 6.198294 a.u. 168.664 eV + 137( 0) : 6.211528 a.u. 169.024 eV + 138( 0) : 6.281936 a.u. 170.940 eV + 139( 0) : 6.291821 a.u. 171.209 eV + 140( 0) : 6.356313 a.u. 172.964 eV + 141( 0) : 6.617733 a.u. 180.078 eV + 142( 0) : 7.156586 a.u. 194.741 eV + 143( 0) : 9.588280 a.u. 260.910 eV + 144( 0) : 11.578566 a.u. 315.069 eV + 145( 0) : 15.392251 a.u. 418.844 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.466 sec +Reference energy ... -132.419145203 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 130690 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 17.879 sec +AO-integral generation ... 0.245 sec +Half transformation ... 3.309 sec +K-integral sorting ... 3.433 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 365640 b 0 skpd 0.047 s ( 0.000 ms/b) +: 480480 b 0 skpd 0.048 s ( 0.000 ms/b) +: 279840 b 0 skpd 0.041 s ( 0.000 ms/b) +: 87120 b 0 skpd 0.034 s ( 0.000 ms/b) +: 172920 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194040 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59400 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62040 b 0 skpd 0.029 s ( 0.000 ms/b) +: 33000 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7920 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.598 sec +AO-integral generation ... 0.300 sec +Half transformation ... 0.061 sec +J-integral sorting ... 0.218 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.114 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.222 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.065576352 +EMP2(bb)= -0.049811520 +EMP2(ab)= -0.392320184 +EMP2(a) = -0.001623307 +EMP2(b) = -0.001582889 + +Initial guess performed in 0.041 sec +E(0) ... -132.419145203 +E(MP2) ... -0.510914252 +Initial E(tot) ... -132.930059455 + ... 0.180840218 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.930106775 -0.510961572 -0.000047320 0.022999959 5.92 0.027468720 + *** Turning on DIIS *** + 1 -132.937453324 -0.518308121 -0.007346549 0.009127104 2.81 0.048313789 + 2 -132.951550696 -0.532405493 -0.014097372 0.004520576 2.88 0.053405816 + 3 -132.955350794 -0.536205591 -0.003800098 0.002438332 2.89 0.058763624 + 4 -132.956491746 -0.537346543 -0.001140952 0.000766127 2.89 0.060733354 + 5 -132.956669987 -0.537524784 -0.000178241 0.000251642 2.91 0.061097255 + 6 -132.956707570 -0.537562367 -0.000037583 0.000095763 2.94 0.061078193 + 7 -132.956710555 -0.537565352 -0.000002985 0.000048086 2.94 0.061035466 + 8 -132.956709812 -0.537564609 0.000000743 0.000026688 2.93 0.061016136 + 9 -132.956709424 -0.537564221 0.000000388 0.000020662 2.93 0.061008770 + 10 -132.956709251 -0.537564048 0.000000173 0.000016378 2.90 0.061006645 + 11 -132.956709120 -0.537563917 0.000000131 0.000012739 2.94 0.061007322 + 12 -132.956709233 -0.537564030 -0.000000113 0.000009007 2.93 0.061008411 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.419145203 +E(CORR) ... -0.537564030 +E(TOT) ... -132.956709233 +Singles norm **1/2 ... 0.061008411 ( 0.033391375, 0.027617036) +T1 diagnostic ... 0.014796713 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.092709 + 10a-> 14a 9b-> 14b 0.090768 + 11a-> 15a 9b-> 14b 0.055854 + 10a-> 14a 10b-> 15b 0.055527 + 10a-> 26a 9b-> 14b 0.041289 + 11a-> 15a 10b-> 24b 0.040503 + 10a-> 14a 9b-> 26b 0.039747 + 11a-> 15a 10a-> 14a 0.033714 + 11a-> 14a 10a-> 15a 0.033714 + 10b-> 14b 9b-> 15b 0.033626 + 10b-> 15b 9b-> 14b 0.033626 + 11a-> 23a 10b-> 15b 0.032493 + 11a-> 27a 10b-> 15b 0.027148 + 10a-> 26a 10b-> 15b 0.025637 + 11a-> 21a 10b-> 21b 0.025108 + 7a-> 30a 7b-> 29b 0.024970 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.024177120 + alpha-alpha-alpha ... -0.000544058 ( 2.3%) + alpha-alpha-beta ... -0.012334808 ( 51.0%) + alpha-beta -beta ... -0.010914099 ( 45.1%) + beta -beta -beta ... -0.000384155 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.024177120 + +Final correlation energy ... -0.561741150 +E(CCSD) ... -132.956709233 +E(CCSD(T)) ... -132.980886353 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.215490249 sqrt= 1.102492743 +W(HF) = 0.822713305 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 68.427 sec + +Fock Matrix Formation ... 0.466 sec ( 0.7%) +Initial Guess ... 0.041 sec ( 0.1%) +DIIS Solver ... 1.660 sec ( 2.4%) +State Vector Update ... 0.122 sec ( 0.2%) +Sigma-vector construction ... 39.034 sec ( 57.0%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (0-ext) ... 0.121 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.346 sec ( 3.4% of sigma) + (4-ext) ... 27.297 sec ( 69.9% of sigma) + ... 1.458 sec ( 3.7% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.112 sec ( 0.3% of sigma) + Fock-dressing ... 2.442 sec ( 6.3% of sigma) + (ik|jl)-dressing ... 0.139 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.092 sec ( 13.0% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.610 sec ( 11.1% of ALL) + I/O of integral and amplitudes ... 1.219 sec ( 16.0% of (T)) + External N**7 contributions ... 4.342 sec ( 57.1% of (T)) + Internal N**7 contributions ... 0.391 sec ( 5.1% of (T)) + N**6 triples energy contributions ... 1.591 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.980886353235 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.058836955 -0.044988790 0.045044615 + 2 C : -0.047683289 0.037784263 -0.035189721 + 3 H : -0.012832527 0.009539816 -0.009862777 + 4 N : -0.011020891 0.003349356 -0.007351224 + 5 H : 0.004236011 -0.001082392 0.003854923 + 6 H : 0.006040872 -0.002422260 0.003484083 + 7 H : 0.002422869 -0.002179994 0.000020101 + +Norm of the cartesian gradient ... 0.114425657 +RMS gradient ... 0.024969725 +MAX gradient ... 0.058836955 + +------- +TIMINGS +------- + +Total numerical gradient time ... 923.315 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 15 +Current Energy .... -132.980886353 Eh +Current gradient norm .... 0.114425657 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.978432963 +Lowest eigenvalues of augmented Hessian: + -0.010725075 0.000294032 0.005515165 0.008691103 0.017313548 +Length of the computed step .... 0.211117792 +The final length of the internal step .... 0.211117792 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0545103796 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0620276467 RMS(Int)= 0.0534399743 + Iter 1: RMS(Cart)= 0.0036565831 RMS(Int)= 0.0030464583 + Iter 2: RMS(Cart)= 0.0015211573 RMS(Int)= 0.0011776219 + Iter 3: RMS(Cart)= 0.0007337979 RMS(Int)= 0.0005371382 + Iter 4: RMS(Cart)= 0.0003513653 RMS(Int)= 0.0002536811 + Iter 5: RMS(Cart)= 0.0001678012 RMS(Int)= 0.0001223719 + Iter 6: RMS(Cart)= 0.0000804227 RMS(Int)= 0.0000597538 + Iter 7: RMS(Cart)= 0.0000386647 RMS(Int)= 0.0000293741 + Iter 8: RMS(Cart)= 0.0000186376 RMS(Int)= 0.0000144894 + Iter 9: RMS(Cart)= 0.0000090040 RMS(Int)= 0.0000071582 + Iter 10: RMS(Cart)= 0.0000043582 RMS(Int)= 0.0000035380 + Iter 11: RMS(Cart)= 0.0000021130 RMS(Int)= 0.0000017485 + Iter 12: RMS(Cart)= 0.0000010259 RMS(Int)= 0.0000008638 + Iter 13: RMS(Cart)= 0.0000004987 RMS(Int)= 0.0000004265 + Iter 14: RMS(Cart)= 0.0000002427 RMS(Int)= 0.0000002104 + Iter 15: RMS(Cart)= 0.0000001182 RMS(Int)= 0.0000001038 + Iter 16: RMS(Cart)= 0.0000000576 RMS(Int)= 0.0000000512 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0056083327 0.0000050000 NO + RMS gradient 0.0236635603 0.0001000000 NO + MAX gradient 0.0890571520 0.0003000000 NO + RMS step 0.0545103796 0.0020000000 NO + MAX step 0.0969534936 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0513 Max(Angles) 3.56 + Max(Dihed) 0.00 Max(Improp) 5.18 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2648 0.089057 -0.0513 1.2135 + 2. B(H 2,C 1) 1.0907 0.018772 -0.0335 1.0572 + 3. B(H 4,N 3) 1.0317 0.002296 -0.0308 1.0008 + 4. B(H 5,N 3) 1.0352 0.005015 -0.0342 1.0009 + 5. B(H 6,N 3) 2.2571 -0.000348 -0.0071 2.2500 + 6. B(H 6,C 0) 1.0747 0.002489 0.0033 1.0779 + 7. L(C 1,C 0,H 6, 2) 175.23 -0.001072 1.74 176.97 + 8. L(C 1,C 0,H 6, 1) 183.53 0.000627 -2.02 181.51 + 9. L(C 0,C 1,H 2, 2) 179.84 0.000610 0.37 180.21 + 10. L(C 0,C 1,H 2, 1) 180.18 -0.000252 -0.94 179.24 + 11. A(H 4,N 3,H 6) 127.76 0.003408 -2.68 125.08 + 12. A(H 5,N 3,H 6) 128.67 0.002731 -3.37 125.30 + 13. A(H 4,N 3,H 5) 99.17 -0.007094 3.25 102.42 + 14. A(C 0,H 6,N 3) 174.92 -0.001299 -3.56 171.36 + 15. I(H 4,H 6,H 5,N 3) 22.24 0.002471 5.18 27.42 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 19 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.829663 0.394223 -0.181011 + C -1.658928 1.047453 -0.779570 + H -2.390519 1.608242 -1.297220 + N 1.171375 -1.674882 1.472720 + H 1.902225 -2.236590 1.082840 + H 1.467519 -1.562135 2.422164 + H -0.096211 -0.215556 0.321176 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.567836 0.744974 -0.342061 + 1 C 6.0000 0 12.011 -3.134919 1.979399 -1.473174 + 2 H 1.0000 0 1.008 -4.517427 3.039137 -2.451390 + 3 N 7.0000 0 14.007 2.213578 -3.165069 2.783037 + 4 H 1.0000 0 1.008 3.594685 -4.226543 2.046272 + 5 H 1.0000 0 1.008 2.773209 -2.952007 4.577227 + 6 H 1.0000 0 1.008 -0.181812 -0.407342 0.606934 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.213532975378 0.00000000 0.00000000 + H 2 1 0 1.057199633806 179.29966803 0.00000000 + N 1 2 3 3.319665353467 173.28009168 14.86656891 + H 4 1 2 1.000831478009 126.57904203 100.50882547 + H 4 1 2 1.000928272778 125.49794931 249.90666500 + H 1 2 3 1.077949188721 177.77485099 72.60562005 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.293244977948 0.00000000 0.00000000 + H 2 1 0 1.997817776775 179.29966803 0.00000000 + N 1 2 3 6.273258374320 173.28009168 14.86656891 + H 4 1 2 1.891297399645 126.57904203 100.50882547 + H 4 1 2 1.891480315250 125.49794931 249.90666500 + H 1 2 3 2.037028752965 177.77485099 72.60562005 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1345 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4342 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 373 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.589817343324 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.006e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4346140233 0.000000000000 0.00390454 0.00010145 0.0211095 0.7000 + 1 -132.4353463471 -0.000732323794 0.00380564 0.00009003 0.0145457 0.7000 + ***Turning on DIIS*** + 2 -132.4358756546 -0.000529307497 0.01033864 0.00023420 0.0098490 0.0000 + 3 -132.4392116828 -0.003336028121 0.00224224 0.00005117 0.0029999 0.0000 + 4 -132.4352761656 0.003935517185 0.00125913 0.00003308 0.0022835 0.0000 + 5 -132.4378257892 -0.002549623636 0.00052635 0.00001752 0.0017802 0.0000 + 6 -132.4371482749 0.000677514274 0.00050284 0.00001280 0.0014252 0.0000 + 7 -132.4373720985 -0.000223823533 0.00053706 0.00001201 0.0011227 0.0000 + 8 -132.4375941418 -0.000222043324 0.00083169 0.00002033 0.0008591 0.0000 + 9 -132.4375785596 0.000015582141 0.00080753 0.00002006 0.0004668 0.0000 + 10 -132.4375127807 0.000065778955 0.00028909 0.00000692 0.0001522 0.0000 + 11 -132.4374125225 0.000100258150 0.00007130 0.00000179 0.0000465 0.0000 + 12 -132.4373879011 0.000024621432 0.00002332 0.00000060 0.0000155 0.0000 + 13 -132.4373895776 -0.000001676487 0.00001579 0.00000039 0.0000098 0.0000 + 14 -132.4373868027 0.000002774895 0.00000683 0.00000023 0.0000047 0.0000 + 15 -132.4373872260 -0.000000423341 0.00000444 0.00000015 0.0000030 0.0000 + 16 -132.4373880137 -0.000000787624 0.00000514 0.00000016 0.0000023 0.0000 + 17 -132.4373877357 0.000000277948 0.00000476 0.00000014 0.0000016 0.0000 + 18 -132.4373881212 -0.000000385503 0.00000546 0.00000016 0.0000012 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + +Total Energy : -132.43738809 Eh -3603.80454 eV + Last Energy change ... 2.7716e-08 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.0874e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.758653 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.008653 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.572849 a.u. -423.759 eV + 1( 2) : -11.223520 a.u. -305.408 eV + 2( 2) : -11.219908 a.u. -305.309 eV + 3( 2) : -1.068664 a.u. -29.080 eV + 4( 2) : -1.005954 a.u. -27.373 eV + 5( 2) : -0.745963 a.u. -20.299 eV + 6( 2) : -0.657926 a.u. -17.903 eV + 7( 2) : -0.644902 a.u. -17.549 eV + 8( 2) : -0.482582 a.u. -13.132 eV + 9( 2) : -0.388186 a.u. -10.563 eV + 10( 2) : -0.388070 a.u. -10.560 eV + 11( 1) : -0.186825 a.u. -5.084 eV alpha= -14.487 beta= 4.320 + 12( 0) : 0.128243 a.u. 3.490 eV + 13( 0) : 0.168990 a.u. 4.598 eV + 14( 0) : 0.189278 a.u. 5.151 eV + 15( 0) : 0.191887 a.u. 5.222 eV + 16( 0) : 0.200692 a.u. 5.461 eV + 17( 0) : 0.260991 a.u. 7.102 eV + 18( 0) : 0.344231 a.u. 9.367 eV + 19( 0) : 0.410082 a.u. 11.159 eV + 20( 0) : 0.429156 a.u. 11.678 eV + 21( 0) : 0.447003 a.u. 12.164 eV + 22( 0) : 0.482849 a.u. 13.139 eV + 23( 0) : 0.542349 a.u. 14.758 eV + 24( 0) : 0.554290 a.u. 15.083 eV + 25( 0) : 0.575413 a.u. 15.658 eV + 26( 0) : 0.608133 a.u. 16.548 eV + 27( 0) : 0.627038 a.u. 17.063 eV + 28( 0) : 0.637750 a.u. 17.354 eV + 29( 0) : 0.664655 a.u. 18.086 eV + 30( 0) : 0.703965 a.u. 19.156 eV + 31( 0) : 0.789581 a.u. 21.486 eV + 32( 0) : 0.790245 a.u. 21.504 eV + 33( 0) : 0.797802 a.u. 21.709 eV + 34( 0) : 0.801351 a.u. 21.806 eV + 35( 0) : 0.805785 a.u. 21.927 eV + 36( 0) : 0.838667 a.u. 22.821 eV + 37( 0) : 0.872341 a.u. 23.738 eV + 38( 0) : 0.886939 a.u. 24.135 eV + 39( 0) : 0.956489 a.u. 26.027 eV + 40( 0) : 1.038622 a.u. 28.262 eV + 41( 0) : 1.080264 a.u. 29.395 eV + 42( 0) : 1.102674 a.u. 30.005 eV + 43( 0) : 1.113018 a.u. 30.287 eV + 44( 0) : 1.114905 a.u. 30.338 eV + 45( 0) : 1.145279 a.u. 31.165 eV + 46( 0) : 1.189963 a.u. 32.381 eV + 47( 0) : 1.350363 a.u. 36.745 eV + 48( 0) : 1.416912 a.u. 38.556 eV + 49( 0) : 1.423796 a.u. 38.743 eV + 50( 0) : 1.489717 a.u. 40.537 eV + 51( 0) : 1.493317 a.u. 40.635 eV + 52( 0) : 1.500578 a.u. 40.833 eV + 53( 0) : 1.561445 a.u. 42.489 eV + 54( 0) : 1.653726 a.u. 45.000 eV + 55( 0) : 1.683868 a.u. 45.820 eV + 56( 0) : 1.715327 a.u. 46.676 eV + 57( 0) : 1.744639 a.u. 47.474 eV + 58( 0) : 1.800847 a.u. 49.004 eV + 59( 0) : 1.882471 a.u. 51.225 eV + 60( 0) : 1.971470 a.u. 53.646 eV + 61( 0) : 2.080255 a.u. 56.607 eV + 62( 0) : 2.348018 a.u. 63.893 eV + 63( 0) : 2.350683 a.u. 63.965 eV + 64( 0) : 2.505122 a.u. 68.168 eV + 65( 0) : 2.568513 a.u. 69.893 eV + 66( 0) : 2.652202 a.u. 72.170 eV + 67( 0) : 2.723813 a.u. 74.119 eV + 68( 0) : 2.729112 a.u. 74.263 eV + 69( 0) : 2.729989 a.u. 74.287 eV + 70( 0) : 2.793430 a.u. 76.013 eV + 71( 0) : 2.795589 a.u. 76.072 eV + 72( 0) : 2.840515 a.u. 77.294 eV + 73( 0) : 2.840515 a.u. 77.294 eV + 74( 0) : 3.036849 a.u. 82.637 eV + 75( 0) : 3.040176 a.u. 82.727 eV + 76( 0) : 3.175566 a.u. 86.412 eV + 77( 0) : 3.194430 a.u. 86.925 eV + 78( 0) : 3.221680 a.u. 87.666 eV + 79( 0) : 3.231740 a.u. 87.940 eV + 80( 0) : 3.234501 a.u. 88.015 eV + 81( 0) : 3.243864 a.u. 88.270 eV + 82( 0) : 3.243940 a.u. 88.272 eV + 83( 0) : 3.252509 a.u. 88.505 eV + 84( 0) : 3.252518 a.u. 88.506 eV + 85( 0) : 3.281569 a.u. 89.296 eV + 86( 0) : 3.318451 a.u. 90.300 eV + 87( 0) : 3.319008 a.u. 90.315 eV + 88( 0) : 3.326571 a.u. 90.521 eV + 89( 0) : 3.404830 a.u. 92.650 eV + 90( 0) : 3.453480 a.u. 93.974 eV + 91( 0) : 3.483745 a.u. 94.798 eV + 92( 0) : 3.487502 a.u. 94.900 eV + 93( 0) : 3.498938 a.u. 95.211 eV + 94( 0) : 3.510536 a.u. 95.527 eV + 95( 0) : 3.561861 a.u. 96.923 eV + 96( 0) : 3.649606 a.u. 99.311 eV + 97( 0) : 3.708890 a.u. 100.924 eV + 98( 0) : 3.774000 a.u. 102.696 eV + 99( 0) : 3.789044 a.u. 103.105 eV + 100( 0) : 3.799001 a.u. 103.376 eV + 101( 0) : 3.895380 a.u. 105.999 eV + 102( 0) : 3.922580 a.u. 106.739 eV + 103( 0) : 3.923179 a.u. 106.755 eV + 104( 0) : 4.018009 a.u. 109.336 eV + 105( 0) : 4.047280 a.u. 110.132 eV + 106( 0) : 4.113359 a.u. 111.930 eV + 107( 0) : 4.161201 a.u. 113.232 eV + 108( 0) : 4.186786 a.u. 113.928 eV + 109( 0) : 4.194890 a.u. 114.149 eV + 110( 0) : 4.250172 a.u. 115.653 eV + 111( 0) : 4.305293 a.u. 117.153 eV + 112( 0) : 4.338485 a.u. 118.056 eV + 113( 0) : 4.401203 a.u. 119.763 eV + 114( 0) : 4.493953 a.u. 122.287 eV + 115( 0) : 4.517989 a.u. 122.941 eV + 116( 0) : 4.518099 a.u. 122.944 eV + 117( 0) : 4.557811 a.u. 124.024 eV + 118( 0) : 4.614540 a.u. 125.568 eV + 119( 0) : 4.676274 a.u. 127.248 eV + 120( 0) : 4.845013 a.u. 131.840 eV + 121( 0) : 4.912910 a.u. 133.687 eV + 122( 0) : 4.916461 a.u. 133.784 eV + 123( 0) : 4.986232 a.u. 135.682 eV + 124( 0) : 5.015113 a.u. 136.468 eV + 125( 0) : 5.025518 a.u. 136.751 eV + 126( 0) : 5.152627 a.u. 140.210 eV + 127( 0) : 5.380940 a.u. 146.423 eV + 128( 0) : 5.696704 a.u. 155.015 eV + 129( 0) : 5.807710 a.u. 158.036 eV + 130( 0) : 5.810420 a.u. 158.110 eV + 131( 0) : 5.862232 a.u. 159.519 eV + 132( 0) : 5.907702 a.u. 160.757 eV + 133( 0) : 5.965677 a.u. 162.334 eV + 134( 0) : 6.098386 a.u. 165.946 eV + 135( 0) : 6.153369 a.u. 167.442 eV + 136( 0) : 6.282048 a.u. 170.943 eV + 137( 0) : 6.298235 a.u. 171.384 eV + 138( 0) : 6.349296 a.u. 172.773 eV + 139( 0) : 6.365621 a.u. 173.217 eV + 140( 0) : 6.428997 a.u. 174.942 eV + 141( 0) : 6.873811 a.u. 187.046 eV + 142( 0) : 7.221778 a.u. 196.515 eV + 143( 0) : 9.789212 a.u. 266.378 eV + 144( 0) : 12.055039 a.u. 328.034 eV + 145( 0) : 16.698063 a.u. 454.377 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.255 sec +Reference energy ... -132.432511249 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 133298 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 14.583 sec +AO-integral generation ... 0.249 sec +Half transformation ... 1.774 sec +K-integral sorting ... 3.149 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 369241 b 0 skpd 0.045 s ( 0.000 ms/b) +: 491877 b 0 skpd 0.048 s ( 0.000 ms/b) +: 286595 b 0 skpd 0.050 s ( 0.000 ms/b) +: 89311 b 0 skpd 0.035 s ( 0.000 ms/b) +: 178622 b 0 skpd 0.032 s ( 0.000 ms/b) +: 195951 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59985 b 0 skpd 0.026 s ( 0.000 ms/b) +: 63984 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33325 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7998 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.951 sec +AO-integral generation ... 0.304 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.365 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.086 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064441512 +EMP2(bb)= -0.048678351 +EMP2(ab)= -0.385744257 +EMP2(a) = -0.001604387 +EMP2(b) = -0.001569704 + +Initial guess performed in 0.045 sec +E(0) ... -132.432511249 +E(MP2) ... -0.502038211 +Initial E(tot) ... -132.934549460 + ... 0.170032007 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.934595670 -0.502084421 -0.000046210 0.020187140 4.25 0.027155600 + *** Turning on DIIS *** + 1 -132.945187213 -0.512675964 -0.010591543 0.008007381 2.80 0.045150069 + 2 -132.958302968 -0.525791719 -0.013115756 0.003903807 2.88 0.050144796 + 3 -132.961602662 -0.529091413 -0.003299693 0.002016950 2.85 0.054683172 + 4 -132.962528726 -0.530017477 -0.000926064 0.000596111 2.86 0.056317437 + 5 -132.962662377 -0.530151128 -0.000133651 0.000182871 2.89 0.056608377 + 6 -132.962687891 -0.530176642 -0.000025514 0.000071787 2.91 0.056591724 + 7 -132.962689509 -0.530178260 -0.000001618 0.000034665 2.96 0.056557067 + 8 -132.962688808 -0.530177559 0.000000701 0.000029111 2.92 0.056541088 + 9 -132.962688480 -0.530177231 0.000000327 0.000024203 2.92 0.056535386 + 10 -132.962688369 -0.530177120 0.000000112 0.000019434 2.88 0.056534288 + 11 -132.962688241 -0.530176992 0.000000128 0.000014935 2.91 0.056535315 + 12 -132.962688321 -0.530177072 -0.000000080 0.000009298 2.90 0.056536782 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.432511249 +E(CORR) ... -0.530177072 +E(TOT) ... -132.962688321 +Singles norm **1/2 ... 0.056536782 ( 0.030897684, 0.025639098) +T1 diagnostic ... 0.013712184 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.082629 + 10a-> 14a 9b-> 14b 0.073740 + 11a-> 15a 9b-> 14b 0.049078 + 10a-> 14a 10b-> 15b 0.047685 + 10a-> 26a 9b-> 14b 0.039163 + 10a-> 14a 9b-> 26b 0.037773 + 11a-> 15a 10b-> 24b 0.034394 + 10b-> 15b 9b-> 14b 0.030761 + 10b-> 14b 9b-> 15b 0.030761 + 11a-> 15a 10a-> 14a 0.029899 + 11a-> 14a 10a-> 15a 0.029899 + 10a-> 16a 9b-> 14b 0.028992 + 11a-> 27a 10b-> 15b 0.028518 + 11a-> 15a 10b-> 25b 0.028273 + 11a-> 23a 10b-> 15b 0.027429 + 6a-> 30a 7b-> 29b 0.026778 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022552272 + alpha-alpha-alpha ... -0.000527511 ( 2.3%) + alpha-alpha-beta ... -0.011517917 ( 51.1%) + alpha-beta -beta ... -0.010137720 ( 45.0%) + beta -beta -beta ... -0.000369124 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022552272 + +Final correlation energy ... -0.552729344 +E(CCSD) ... -132.962688321 +E(CCSD(T)) ... -132.985240594 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.202886664 sqrt= 1.096761900 +W(HF) = 0.831333516 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 63.756 sec + +Fock Matrix Formation ... 0.255 sec ( 0.4%) +Initial Guess ... 0.045 sec ( 0.1%) +DIIS Solver ... 1.740 sec ( 2.7%) +State Vector Update ... 0.097 sec ( 0.2%) +Sigma-vector construction ... 37.084 sec ( 58.2%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.119 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (2-ext) ... 1.342 sec ( 3.6% of sigma) + (4-ext) ... 25.381 sec ( 68.4% of sigma) + ... 1.452 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.113 sec ( 0.3% of sigma) + Fock-dressing ... 2.495 sec ( 6.7% of sigma) + (ik|jl)-dressing ... 0.142 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.039 sec ( 13.6% of sigma) + Pair energies ... 0.010 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.662 sec ( 12.0% of ALL) + I/O of integral and amplitudes ... 1.217 sec ( 15.9% of (T)) + External N**7 contributions ... 4.370 sec ( 57.0% of (T)) + Internal N**7 contributions ... 0.428 sec ( 5.6% of (T)) + N**6 triples energy contributions ... 1.586 sec ( 20.7% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.985240593563 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001433126 0.001224481 0.001204754 + 2 C : -0.006266247 0.005150765 -0.004885953 + 3 H : 0.003283514 -0.003110659 0.002204892 + 4 N : 0.017251967 -0.009984266 0.010697545 + 5 H : -0.014391116 0.012883526 0.010208752 + 6 H : -0.004091781 -0.002983269 -0.021131477 + 7 H : 0.005646789 -0.003180578 0.001701488 + +Norm of the cartesian gradient ... 0.040325344 +RMS gradient ... 0.008799711 +MAX gradient ... 0.021131477 + +------- +TIMINGS +------- + +Total numerical gradient time ... 1140.808 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 15 +Current Energy .... -132.985240594 Eh +Current gradient norm .... 0.040325344 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.813838742 +Lowest eigenvalues of augmented Hessian: + -0.012506113 0.004236438 0.006151803 0.009479844 0.017495304 +Length of the computed step .... 0.714012194 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.012506 + iter: 1 x= -0.018331 g= 72.068389 f(x)= 0.419813 + iter: 2 x= -0.025600 g= 23.971704 f(x)= 0.174237 + iter: 3 x= -0.032527 g= 9.323707 f(x)= 0.064589 + iter: 4 x= -0.036259 g= 4.820031 f(x)= 0.017989 + iter: 5 x= -0.036938 g= 3.597621 f(x)= 0.002440 + iter: 6 x= -0.036955 g= 3.424194 f(x)= 0.000059 + iter: 7 x= -0.036955 g= 3.419909 f(x)= 0.000000 + iter: 8 x= -0.036955 g= 3.419906 f(x)= 0.000000 +The output lambda is .... -0.036955 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0774596669 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1034646804 RMS(Int)= 0.0736428144 + Iter 1: RMS(Cart)= 0.0152665272 RMS(Int)= 0.0075659062 + Iter 2: RMS(Cart)= 0.0258367525 RMS(Int)= 0.0112745498 + Iter 3: RMS(Cart)= 0.0505907258 RMS(Int)= 0.0226594273 + Iter 4: RMS(Cart)= 0.1007233739 RMS(Int)= 0.0466097272 + Iter 5: RMS(Cart)= 0.1225713213 RMS(Int)= 0.0543247539 + Iter 6: RMS(Cart)= 0.1346313475 RMS(Int)= 0.0545476870 + Iter 7: RMS(Cart)= 0.1499730112 RMS(Int)= 0.0560613956 + Iter 8: RMS(Cart)= 0.1700437829 RMS(Int)= 0.0583676273 + Iter 9: RMS(Cart)= 0.1954699633 RMS(Int)= 0.0616944077 + Iter 10: RMS(Cart)= 0.2274574747 RMS(Int)= 0.0664565167 + Iter 11: RMS(Cart)= 0.2681830464 RMS(Int)= 0.0733947146 + Iter 12: RMS(Cart)= 0.3214153912 RMS(Int)= 0.0839028209 + Iter 13: RMS(Cart)= 0.3937402210 RMS(Int)= 0.1007812231 + Iter 14: RMS(Cart)= 0.4970972878 RMS(Int)= 0.1300319931 + Iter 15: RMS(Cart)= 0.6542442160 RMS(Int)= 0.1751696372 + Iter 16: RMS(Cart)= 0.9107516266 RMS(Int)= 0.2977879448 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0099427097 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0160924697 RMS(Int)= 0.0057721385 + Iter 1: RMS(Cart)= 0.0131627618 RMS(Int)= 0.0054055298 + Iter 2: RMS(Cart)= 0.0252384811 RMS(Int)= 0.0105613473 + Iter 3: RMS(Cart)= 0.0500665253 RMS(Int)= 0.0213194043 + Iter 4: RMS(Cart)= 0.1000651340 RMS(Int)= 0.0435472251 + Iter 5: RMS(Cart)= 0.1246182688 RMS(Int)= 0.0538884106 + Iter 6: RMS(Cart)= 0.1331366462 RMS(Int)= 0.0538999793 + Iter 7: RMS(Cart)= 0.1456528186 RMS(Int)= 0.0549706420 + Iter 8: RMS(Cart)= 0.1626427450 RMS(Int)= 0.0567115390 + Iter 9: RMS(Cart)= 0.1842678796 RMS(Int)= 0.0592556985 + Iter 10: RMS(Cart)= 0.2110977156 RMS(Int)= 0.0628315970 + Iter 11: RMS(Cart)= 0.2444326555 RMS(Int)= 0.0679167700 + Iter 12: RMS(Cart)= 0.2868420776 RMS(Int)= 0.0755195868 + Iter 13: RMS(Cart)= 0.3430860788 RMS(Int)= 0.0875766861 + Iter 14: RMS(Cart)= 0.4217841450 RMS(Int)= 0.1080106429 + Iter 15: RMS(Cart)= 0.5390339902 RMS(Int)= 0.1434691085 + Iter 16: RMS(Cart)= 0.7267319103 RMS(Int)= 0.2042630247 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0066608729 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0122026351 RMS(Int)= 0.0020347785 + Iter 1: RMS(Cart)= 0.0110940872 RMS(Int)= 0.0048993100 + Iter 2: RMS(Cart)= 0.0219883851 RMS(Int)= 0.0097063580 + Iter 3: RMS(Cart)= 0.0439276251 RMS(Int)= 0.0194733929 + Iter 4: RMS(Cart)= 0.0879684715 RMS(Int)= 0.0394868941 + Iter 5: RMS(Cart)= 0.1201482531 RMS(Int)= 0.0535906988 + Iter 6: RMS(Cart)= 0.1298428500 RMS(Int)= 0.0534028510 + Iter 7: RMS(Cart)= 0.1429168251 RMS(Int)= 0.0543257839 + Iter 8: RMS(Cart)= 0.1601208928 RMS(Int)= 0.0558938660 + Iter 9: RMS(Cart)= 0.1816897463 RMS(Int)= 0.0582454896 + Iter 10: RMS(Cart)= 0.2082983759 RMS(Int)= 0.0616305507 + Iter 11: RMS(Cart)= 0.2412768169 RMS(Int)= 0.0664819109 + Iter 12: RMS(Cart)= 0.2829449098 RMS(Int)= 0.0735759634 + Iter 13: RMS(Cart)= 0.3372584677 RMS(Int)= 0.0843880536 + Iter 14: RMS(Cart)= 0.4111086279 RMS(Int)= 0.1019175480 + Iter 15: RMS(Cart)= 0.5170280084 RMS(Int)= 0.1326629589 + Iter 16: RMS(Cart)= 0.6790414374 RMS(Int)= 0.1618194233 + Iter 17: RMS(Cart)= 0.9456319690 RMS(Int)= 0.3143596898 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0056656611 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0107737675 RMS(Int)= 0.0004333666 + Iter 1: RMS(Cart)= 0.0110770943 RMS(Int)= 0.0048734324 + Iter 2: RMS(Cart)= 0.0221898308 RMS(Int)= 0.0097707538 + Iter 3: RMS(Cart)= 0.0443954712 RMS(Int)= 0.0196330617 + Iter 4: RMS(Cart)= 0.0887676357 RMS(Int)= 0.0398341924 + Iter 5: RMS(Cart)= 0.1192489595 RMS(Int)= 0.0536107878 + Iter 6: RMS(Cart)= 0.1271797574 RMS(Int)= 0.0534753366 + Iter 7: RMS(Cart)= 0.1392540865 RMS(Int)= 0.0544475414 + Iter 8: RMS(Cart)= 0.1559756742 RMS(Int)= 0.0560875600 + Iter 9: RMS(Cart)= 0.1776054725 RMS(Int)= 0.0585523764 + Iter 10: RMS(Cart)= 0.2049109857 RMS(Int)= 0.0647319667 + Iter 11: RMS(Cart)= 0.2406557723 RMS(Int)= 0.2534688556 + Iter 12: RMS(Cart)= 0.2939676298 RMS(Int)= 0.1089726638 + Iter 13: RMS(Cart)= 0.3747058674 RMS(Int)= 0.1024298506 + Iter 14: RMS(Cart)= 0.4822819732 RMS(Int)= 0.1287651342 + Iter 15: RMS(Cart)= 0.6361528741 RMS(Int)= 0.1779726263 + Iter 16: RMS(Cart)= 0.8729888279 RMS(Int)= 0.2619360270 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0056696234 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0108707423 RMS(Int)= 0.0008019369 + Iter 1: RMS(Cart)= 0.0109384977 RMS(Int)= 0.0048454274 + Iter 2: RMS(Cart)= 0.0218437989 RMS(Int)= 0.0096954132 + Iter 3: RMS(Cart)= 0.0437086747 RMS(Int)= 0.0194598267 + Iter 4: RMS(Cart)= 0.0875456278 RMS(Int)= 0.0394411257 + Iter 5: RMS(Cart)= 0.1196045127 RMS(Int)= 0.0535334648 + Iter 6: RMS(Cart)= 0.1292629195 RMS(Int)= 0.0533546210 + Iter 7: RMS(Cart)= 0.1423004835 RMS(Int)= 0.0542678406 + Iter 8: RMS(Cart)= 0.1594602119 RMS(Int)= 0.0558218528 + Iter 9: RMS(Cart)= 0.1809779609 RMS(Int)= 0.0581533468 + Iter 10: RMS(Cart)= 0.2075277465 RMS(Int)= 0.0615065568 + Iter 11: RMS(Cart)= 0.2404320935 RMS(Int)= 0.0663025874 + Iter 12: RMS(Cart)= 0.2819921808 RMS(Int)= 0.0732942713 + Iter 13: RMS(Cart)= 0.3361268616 RMS(Int)= 0.0839078002 + Iter 14: RMS(Cart)= 0.4096573990 RMS(Int)= 0.1010360277 + Iter 15: RMS(Cart)= 0.5149806206 RMS(Int)= 0.1309470415 + Iter 16: RMS(Cart)= 0.6758439367 RMS(Int)= 0.1579611865 + Iter 17: RMS(Cart)= 0.9401432018 RMS(Int)= 0.3074638434 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055959894 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106762625 RMS(Int)= 0.0005346032 + Iter 1: RMS(Cart)= 0.0108950051 RMS(Int)= 0.0048412457 + Iter 2: RMS(Cart)= 0.0218018051 RMS(Int)= 0.0096983122 + Iter 3: RMS(Cart)= 0.0435930228 RMS(Int)= 0.0194687987 + Iter 4: RMS(Cart)= 0.0871188054 RMS(Int)= 0.0394578108 + Iter 5: RMS(Cart)= 0.1179597897 RMS(Int)= 0.0535311554 + Iter 6: RMS(Cart)= 0.1258119177 RMS(Int)= 0.0533717586 + Iter 7: RMS(Cart)= 0.1377543799 RMS(Int)= 0.0543236908 + Iter 8: RMS(Cart)= 0.1543043476 RMS(Int)= 0.0559724585 + Iter 9: RMS(Cart)= 0.1757501460 RMS(Int)= 0.0588138081 + Iter 10: RMS(Cart)= 0.2030031999 RMS(Int)= 0.0691896913 + Iter 11: RMS(Cart)= 0.2387947397 RMS(Int)= 0.1295893837 + Iter 12: RMS(Cart)= 0.2894053504 RMS(Int)= 0.1293575012 + Iter 13: RMS(Cart)= 0.3629774483 RMS(Int)= 0.0967967437 + Iter 14: RMS(Cart)= 0.4643573787 RMS(Int)= 0.1226888701 + Iter 15: RMS(Cart)= 0.6104731262 RMS(Int)= 0.1668751234 + Iter 16: RMS(Cart)= 0.8335462273 RMS(Int)= 0.2430571854 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0056081772 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0107022260 RMS(Int)= 0.0006555836 + Iter 1: RMS(Cart)= 0.0108769316 RMS(Int)= 0.0048390964 + Iter 2: RMS(Cart)= 0.0217486799 RMS(Int)= 0.0096880057 + Iter 3: RMS(Cart)= 0.0435212503 RMS(Int)= 0.0194421050 + Iter 4: RMS(Cart)= 0.0871541934 RMS(Int)= 0.0393897464 + Iter 5: RMS(Cart)= 0.1191350400 RMS(Int)= 0.0534921316 + Iter 6: RMS(Cart)= 0.1287451547 RMS(Int)= 0.0533148315 + Iter 7: RMS(Cart)= 0.1417392283 RMS(Int)= 0.0542245723 + Iter 8: RMS(Cart)= 0.1588617632 RMS(Int)= 0.0557742187 + Iter 9: RMS(Cart)= 0.1803513723 RMS(Int)= 0.0580989518 + Iter 10: RMS(Cart)= 0.2068844710 RMS(Int)= 0.0614393463 + Iter 11: RMS(Cart)= 0.2397829311 RMS(Int)= 0.0662095696 + Iter 12: RMS(Cart)= 0.2813430249 RMS(Int)= 0.0731491208 + Iter 13: RMS(Cart)= 0.3354737861 RMS(Int)= 0.0836569343 + Iter 14: RMS(Cart)= 0.4089807700 RMS(Int)= 0.1005684194 + Iter 15: RMS(Cart)= 0.5142389134 RMS(Int)= 0.1300349905 + Iter 16: RMS(Cart)= 0.6749784315 RMS(Int)= 0.1559347214 + Iter 17: RMS(Cart)= 0.9350791638 RMS(Int)= 0.3027550116 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055992858 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106657247 RMS(Int)= 0.0006169098 + Iter 1: RMS(Cart)= 0.0108601014 RMS(Int)= 0.0048373054 + Iter 2: RMS(Cart)= 0.0217161371 RMS(Int)= 0.0096861781 + Iter 3: RMS(Cart)= 0.0434099994 RMS(Int)= 0.0194394487 + Iter 4: RMS(Cart)= 0.0867385450 RMS(Int)= 0.0393865275 + Iter 5: RMS(Cart)= 0.1176217002 RMS(Int)= 0.0535062123 + Iter 6: RMS(Cart)= 0.1254616620 RMS(Int)= 0.0533407244 + Iter 7: RMS(Cart)= 0.1373597902 RMS(Int)= 0.0542868683 + Iter 8: RMS(Cart)= 0.1538317416 RMS(Int)= 0.0559323298 + Iter 9: RMS(Cart)= 0.1751455587 RMS(Int)= 0.0586947435 + Iter 10: RMS(Cart)= 0.2021130544 RMS(Int)= 0.0652538683 + Iter 11: RMS(Cart)= 0.2367035789 RMS(Int)= 0.0877747470 + Iter 12: RMS(Cart)= 0.2838655379 RMS(Int)= 0.1236091298 + Iter 13: RMS(Cart)= 0.3517582806 RMS(Int)= 0.1043908891 + Iter 14: RMS(Cart)= 0.4483232754 RMS(Int)= 0.1173546785 + Iter 15: RMS(Cart)= 0.5886814074 RMS(Int)= 0.1577585792 + Iter 16: RMS(Cart)= 0.8028571991 RMS(Int)= 0.2271788726 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0056011699 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106656784 RMS(Int)= 0.0006438159 + Iter 1: RMS(Cart)= 0.0108543096 RMS(Int)= 0.0048367584 + Iter 2: RMS(Cart)= 0.0217080146 RMS(Int)= 0.0096832936 + Iter 3: RMS(Cart)= 0.0434378709 RMS(Int)= 0.0194306062 + Iter 4: RMS(Cart)= 0.0869781839 RMS(Int)= 0.0393587165 + Iter 5: RMS(Cart)= 0.1189394476 RMS(Int)= 0.0534732250 + Iter 6: RMS(Cart)= 0.1285141064 RMS(Int)= 0.0532964014 + Iter 7: RMS(Cart)= 0.1414797825 RMS(Int)= 0.0542058866 + Iter 8: RMS(Cart)= 0.1585800094 RMS(Int)= 0.0557560908 + Iter 9: RMS(Cart)= 0.1800549903 RMS(Int)= 0.0580816458 + Iter 10: RMS(Cart)= 0.2065826127 RMS(Int)= 0.0614222708 + Iter 11: RMS(Cart)= 0.2394850945 RMS(Int)= 0.0661910086 + Iter 12: RMS(Cart)= 0.2810580077 RMS(Int)= 0.0731257070 + Iter 13: RMS(Cart)= 0.3352092309 RMS(Int)= 0.0836224657 + Iter 14: RMS(Cart)= 0.4087436991 RMS(Int)= 0.1005117095 + Iter 15: RMS(Cart)= 0.5140389563 RMS(Int)= 0.1299376831 + Iter 16: RMS(Cart)= 0.6748420370 RMS(Int)= 0.1557673593 + Iter 17: RMS(Cart)= 0.9344464116 RMS(Int)= 0.3019145556 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055995751 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106578350 RMS(Int)= 0.0006400088 + Iter 1: RMS(Cart)= 0.0108494661 RMS(Int)= 0.0048363910 + Iter 2: RMS(Cart)= 0.0216913456 RMS(Int)= 0.0096832491 + Iter 3: RMS(Cart)= 0.0433575537 RMS(Int)= 0.0194322115 + Iter 4: RMS(Cart)= 0.0866304049 RMS(Int)= 0.0393682614 + Iter 5: RMS(Cart)= 0.1175266321 RMS(Int)= 0.0534986543 + Iter 6: RMS(Cart)= 0.1253667543 RMS(Int)= 0.0533314700 + Iter 7: RMS(Cart)= 0.1372496143 RMS(Int)= 0.0542757648 + Iter 8: RMS(Cart)= 0.1536902737 RMS(Int)= 0.0559166490 + Iter 9: RMS(Cart)= 0.1749471840 RMS(Int)= 0.0586110954 + Iter 10: RMS(Cart)= 0.2017881183 RMS(Int)= 0.0640747490 + Iter 11: RMS(Cart)= 0.2359547704 RMS(Int)= 0.0787671814 + Iter 12: RMS(Cart)= 0.2813112653 RMS(Int)= 0.1082032401 + Iter 13: RMS(Cart)= 0.3444491096 RMS(Int)= 0.1079219013 + Iter 14: RMS(Cart)= 0.4357521185 RMS(Int)= 0.1157002971 + Iter 15: RMS(Cart)= 0.5707091430 RMS(Int)= 0.1520933693 + Iter 16: RMS(Cart)= 0.7777097106 RMS(Int)= 0.2153314388 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055999117 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106563817 RMS(Int)= 0.0006472992 + Iter 1: RMS(Cart)= 0.0108473562 RMS(Int)= 0.0048360682 + Iter 2: RMS(Cart)= 0.0216943935 RMS(Int)= 0.0096816909 + Iter 3: RMS(Cart)= 0.0434092827 RMS(Int)= 0.0194264926 + Iter 4: RMS(Cart)= 0.0869170100 RMS(Int)= 0.0393470610 + Iter 5: RMS(Cart)= 0.1188686938 RMS(Int)= 0.0534652713 + Iter 6: RMS(Cart)= 0.1284225370 RMS(Int)= 0.0532888673 + Iter 7: RMS(Cart)= 0.1413727442 RMS(Int)= 0.0541989818 + Iter 8: RMS(Cart)= 0.1584615424 RMS(Int)= 0.0557507881 + Iter 9: RMS(Cart)= 0.1799301465 RMS(Int)= 0.0580788347 + Iter 10: RMS(Cart)= 0.2064574819 RMS(Int)= 0.0614229773 + Iter 11: RMS(Cart)= 0.2393665151 RMS(Int)= 0.0661969287 + Iter 12: RMS(Cart)= 0.2809536139 RMS(Int)= 0.0731402865 + Iter 13: RMS(Cart)= 0.3351282148 RMS(Int)= 0.0836532623 + Iter 14: RMS(Cart)= 0.4086987404 RMS(Int)= 0.1005759264 + Iter 15: RMS(Cart)= 0.5140504690 RMS(Int)= 0.1300749871 + Iter 16: RMS(Cart)= 0.6749481989 RMS(Int)= 0.1561191820 + Iter 17: RMS(Cart)= 0.9351692972 RMS(Int)= 0.3021664856 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055995276 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106545053 RMS(Int)= 0.0006482931 + Iter 1: RMS(Cart)= 0.0108460530 RMS(Int)= 0.0048361655 + Iter 2: RMS(Cart)= 0.0216837565 RMS(Int)= 0.0096825256 + Iter 3: RMS(Cart)= 0.0433417385 RMS(Int)= 0.0194303986 + Iter 4: RMS(Cart)= 0.0865983644 RMS(Int)= 0.0393634564 + Iter 5: RMS(Cart)= 0.1175009098 RMS(Int)= 0.0534964610 + Iter 6: RMS(Cart)= 0.1253430815 RMS(Int)= 0.0533287996 + Iter 7: RMS(Cart)= 0.1372203747 RMS(Int)= 0.0542725187 + Iter 8: RMS(Cart)= 0.1536478688 RMS(Int)= 0.0559106863 + Iter 9: RMS(Cart)= 0.1748799620 RMS(Int)= 0.0585690129 + Iter 10: RMS(Cart)= 0.2016650410 RMS(Int)= 0.0636094799 + Iter 11: RMS(Cart)= 0.2356554665 RMS(Int)= 0.0756867327 + Iter 12: RMS(Cart)= 0.2804052648 RMS(Int)= 0.1010703610 + Iter 13: RMS(Cart)= 0.3418623123 RMS(Int)= 0.1084830775 + Iter 14: RMS(Cart)= 0.4306463595 RMS(Int)= 0.1156267616 + Iter 15: RMS(Cart)= 0.5632219756 RMS(Int)= 0.1498122463 + Iter 16: RMS(Cart)= 0.7673339684 RMS(Int)= 0.2104286096 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055996748 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106538475 RMS(Int)= 0.0006508618 + Iter 1: RMS(Cart)= 0.0108452966 RMS(Int)= 0.0048359003 + Iter 2: RMS(Cart)= 0.0216900879 RMS(Int)= 0.0096812432 + Iter 3: RMS(Cart)= 0.0434000471 RMS(Int)= 0.0194252196 + Iter 4: RMS(Cart)= 0.0868968353 RMS(Int)= 0.0393430256 + Iter 5: RMS(Cart)= 0.1188429034 RMS(Int)= 0.0534617966 + Iter 6: RMS(Cart)= 0.1283850637 RMS(Int)= 0.0532856978 + Iter 7: RMS(Cart)= 0.1413269606 RMS(Int)= 0.0541964104 + Iter 8: RMS(Cart)= 0.1584098567 RMS(Int)= 0.0557495179 + Iter 9: RMS(Cart)= 0.1798755852 RMS(Int)= 0.0580796050 + Iter 10: RMS(Cart)= 0.2064037419 RMS(Int)= 0.0614268088 + Iter 11: RMS(Cart)= 0.2393179254 RMS(Int)= 0.0662056361 + Iter 12: RMS(Cart)= 0.2809153792 RMS(Int)= 0.0731575187 + Iter 13: RMS(Cart)= 0.3351072005 RMS(Int)= 0.0836867875 + Iter 14: RMS(Cart)= 0.4087051639 RMS(Int)= 0.1006428751 + Iter 15: RMS(Cart)= 0.5141013031 RMS(Int)= 0.1302135193 + Iter 16: RMS(Cart)= 0.6750741061 RMS(Int)= 0.1564592226 + Iter 17: RMS(Cart)= 0.9359283692 RMS(Int)= 0.3025683470 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055995236 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106533506 RMS(Int)= 0.0006519882 + Iter 1: RMS(Cart)= 0.0108449915 RMS(Int)= 0.0048361287 + Iter 2: RMS(Cart)= 0.0216814243 RMS(Int)= 0.0096823880 + Iter 3: RMS(Cart)= 0.0433369554 RMS(Int)= 0.0194300359 + Iter 4: RMS(Cart)= 0.0865889812 RMS(Int)= 0.0393623588 + Iter 5: RMS(Cart)= 0.1174948924 RMS(Int)= 0.0534958730 + Iter 6: RMS(Cart)= 0.1253387904 RMS(Int)= 0.0533280826 + Iter 7: RMS(Cart)= 0.1372138947 RMS(Int)= 0.0542716283 + Iter 8: RMS(Cart)= 0.1536354328 RMS(Int)= 0.0559083394 + Iter 9: RMS(Cart)= 0.1748559995 RMS(Int)= 0.0585478388 + Iter 10: RMS(Cart)= 0.2016147607 RMS(Int)= 0.0633956878 + Iter 11: RMS(Cart)= 0.2355233028 RMS(Int)= 0.0743651484 + Iter 12: RMS(Cart)= 0.2799624657 RMS(Int)= 0.0970126869 + Iter 13: RMS(Cart)= 0.3406988552 RMS(Int)= 0.1083434216 + Iter 14: RMS(Cart)= 0.4283548305 RMS(Int)= 0.1157701657 + Iter 15: RMS(Cart)= 0.5598968877 RMS(Int)= 0.1487921456 + Iter 16: RMS(Cart)= 0.7628131293 RMS(Int)= 0.2081951509 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055996514 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106531245 RMS(Int)= 0.0006531149 + Iter 1: RMS(Cart)= 0.0108446896 RMS(Int)= 0.0048358733 + Iter 2: RMS(Cart)= 0.0216887364 RMS(Int)= 0.0096811411 + Iter 3: RMS(Cart)= 0.0433970682 RMS(Int)= 0.0194248519 + Iter 4: RMS(Cart)= 0.0868901127 RMS(Int)= 0.0393416012 + Iter 5: RMS(Cart)= 0.1188329148 RMS(Int)= 0.0534601745 + Iter 6: RMS(Cart)= 0.1283685783 RMS(Int)= 0.0532842688 + Iter 7: RMS(Cart)= 0.1413059648 RMS(Int)= 0.0541953880 + Iter 8: RMS(Cart)= 0.1583857304 RMS(Int)= 0.0557493411 + Iter 9: RMS(Cart)= 0.1798500702 RMS(Int)= 0.0580807592 + Iter 10: RMS(Cart)= 0.2063789840 RMS(Int)= 0.0614299987 + Iter 11: RMS(Cart)= 0.2392964919 RMS(Int)= 0.0662121346 + Iter 12: RMS(Cart)= 0.2809004633 RMS(Int)= 0.0731698769 + Iter 13: RMS(Cart)= 0.3351031753 RMS(Int)= 0.0837103952 + Iter 14: RMS(Cart)= 0.4087187342 RMS(Int)= 0.1006895225 + Iter 15: RMS(Cart)= 0.5141437859 RMS(Int)= 0.1303092448 + Iter 16: RMS(Cart)= 0.6751659281 RMS(Int)= 0.1566916706 + Iter 17: RMS(Cart)= 0.9364598084 RMS(Int)= 0.3028816044 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055995412 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106529830 RMS(Int)= 0.0006538486 + Iter 1: RMS(Cart)= 0.0108446755 RMS(Int)= 0.0048361371 + Iter 2: RMS(Cart)= 0.0216807125 RMS(Int)= 0.0096823926 + Iter 3: RMS(Cart)= 0.0433355272 RMS(Int)= 0.0194300307 + Iter 4: RMS(Cart)= 0.0865863488 RMS(Int)= 0.0393622284 + Iter 5: RMS(Cart)= 0.1174940949 RMS(Int)= 0.0534957424 + Iter 6: RMS(Cart)= 0.1253391297 RMS(Int)= 0.0533279209 + Iter 7: RMS(Cart)= 0.1372132969 RMS(Int)= 0.0542714167 + Iter 8: RMS(Cart)= 0.1536319527 RMS(Int)= 0.0559073512 + Iter 9: RMS(Cart)= 0.1748468335 RMS(Int)= 0.0585368536 + Iter 10: RMS(Cart)= 0.2015924480 RMS(Int)= 0.0632888957 + Iter 11: RMS(Cart)= 0.2354601188 RMS(Int)= 0.0737275171 + Iter 12: RMS(Cart)= 0.2797466386 RMS(Int)= 0.0950390669 + Iter 13: RMS(Cart)= 0.3401179034 RMS(Int)= 0.1081555978 + Iter 14: RMS(Cart)= 0.4271587800 RMS(Int)= 0.1158616019 + Iter 15: RMS(Cart)= 0.5581494834 RMS(Int)= 0.1482844353 + Iter 16: RMS(Cart)= 0.7604537243 RMS(Int)= 0.2070575599 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055996669 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106529133 RMS(Int)= 0.0006544107 + Iter 1: RMS(Cart)= 0.0108445128 RMS(Int)= 0.0048358781 + Iter 2: RMS(Cart)= 0.0216883083 RMS(Int)= 0.0096811302 + Iter 3: RMS(Cart)= 0.0433960858 RMS(Int)= 0.0194247544 + Iter 4: RMS(Cart)= 0.0868877821 RMS(Int)= 0.0393410676 + Iter 5: RMS(Cart)= 0.1188287224 RMS(Int)= 0.0534593707 + Iter 6: RMS(Cart)= 0.1283607804 RMS(Int)= 0.0532835792 + Iter 7: RMS(Cart)= 0.1412956969 RMS(Int)= 0.0541949465 + Iter 8: RMS(Cart)= 0.1583737700 RMS(Int)= 0.0557494058 + Iter 9: RMS(Cart)= 0.1798374014 RMS(Int)= 0.0580816221 + Iter 10: RMS(Cart)= 0.2063668255 RMS(Int)= 0.0614320927 + Iter 11: RMS(Cart)= 0.2392863181 RMS(Int)= 0.0662162463 + Iter 12: RMS(Cart)= 0.2808941394 RMS(Int)= 0.0731775801 + Iter 13: RMS(Cart)= 0.3351033022 RMS(Int)= 0.0837250043 + Iter 14: RMS(Cart)= 0.4087293564 RMS(Int)= 0.1007182645 + Iter 15: RMS(Cart)= 0.5141717909 RMS(Int)= 0.1303680244 + Iter 16: RMS(Cart)= 0.6752237866 RMS(Int)= 0.1568337867 + Iter 17: RMS(Cart)= 0.9367881880 RMS(Int)= 0.3030848664 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055995592 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106528723 RMS(Int)= 0.0006548383 + Iter 1: RMS(Cart)= 0.0108445871 RMS(Int)= 0.0048361510 + Iter 2: RMS(Cart)= 0.0216804981 RMS(Int)= 0.0096824201 + Iter 3: RMS(Cart)= 0.0433351129 RMS(Int)= 0.0194300880 + Iter 4: RMS(Cart)= 0.0865856818 RMS(Int)= 0.0393623031 + Iter 5: RMS(Cart)= 0.1174944369 RMS(Int)= 0.0534957304 + Iter 6: RMS(Cart)= 0.1253401569 RMS(Int)= 0.0533279041 + Iter 7: RMS(Cart)= 0.1372138896 RMS(Int)= 0.0542713865 + Iter 8: RMS(Cart)= 0.1536310776 RMS(Int)= 0.0559069025 + Iter 9: RMS(Cart)= 0.1748430252 RMS(Int)= 0.0585310072 + Iter 10: RMS(Cart)= 0.2015817962 RMS(Int)= 0.0632330247 + Iter 11: RMS(Cart)= 0.2354281464 RMS(Int)= 0.0733999352 + Iter 12: RMS(Cart)= 0.2796355598 RMS(Int)= 0.0940217212 + Iter 13: RMS(Cart)= 0.3398140560 RMS(Int)= 0.1080218156 + Iter 14: RMS(Cart)= 0.4265169483 RMS(Int)= 0.1159136562 + Iter 15: RMS(Cart)= 0.5572082300 RMS(Int)= 0.1480194407 + Iter 16: RMS(Cart)= 0.7591879278 RMS(Int)= 0.2064558954 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055996834 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106528517 RMS(Int)= 0.0006551364 + Iter 1: RMS(Cart)= 0.0108444633 RMS(Int)= 0.0048358867 + Iter 2: RMS(Cart)= 0.0216881704 RMS(Int)= 0.0096811382 + Iter 3: RMS(Cart)= 0.0433957490 RMS(Int)= 0.0194247333 + Iter 4: RMS(Cart)= 0.0868869238 RMS(Int)= 0.0393408512 + Iter 5: RMS(Cart)= 0.1188268164 RMS(Int)= 0.0534589547 + Iter 6: RMS(Cart)= 0.1283568746 RMS(Int)= 0.0532832288 + Iter 7: RMS(Cart)= 0.1412904311 RMS(Int)= 0.0541947404 + Iter 8: RMS(Cart)= 0.1583675787 RMS(Int)= 0.0557494916 + Iter 9: RMS(Cart)= 0.1798308358 RMS(Int)= 0.0580821688 + Iter 10: RMS(Cart)= 0.2063605698 RMS(Int)= 0.0614333532 + Iter 11: RMS(Cart)= 0.2392812052 RMS(Int)= 0.0662186814 + Iter 12: RMS(Cart)= 0.2808912325 RMS(Int)= 0.0731821108 + Iter 13: RMS(Cart)= 0.3351040974 RMS(Int)= 0.0837335676 + Iter 14: RMS(Cart)= 0.4087361975 RMS(Int)= 0.1007350766 + Iter 15: RMS(Cart)= 0.5141886882 RMS(Int)= 0.1304023495 + Iter 16: RMS(Cart)= 0.6752580204 RMS(Int)= 0.1569166069 + Iter 17: RMS(Cart)= 0.9369805688 RMS(Int)= 0.3032069742 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055995721 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106528412 RMS(Int)= 0.0006553773 + Iter 1: RMS(Cart)= 0.0108445656 RMS(Int)= 0.0048361616 + Iter 2: RMS(Cart)= 0.0216804353 RMS(Int)= 0.0096824431 + Iter 3: RMS(Cart)= 0.0433350005 RMS(Int)= 0.0194301383 + Iter 4: RMS(Cart)= 0.0865855578 RMS(Int)= 0.0393623898 + Iter 5: RMS(Cart)= 0.1174948704 RMS(Int)= 0.0534957425 + Iter 6: RMS(Cart)= 0.1253409870 RMS(Int)= 0.0533279173 + Iter 7: RMS(Cart)= 0.1372145051 RMS(Int)= 0.0542713968 + Iter 8: RMS(Cart)= 0.1536309198 RMS(Int)= 0.0559066849 + Iter 9: RMS(Cart)= 0.1748413096 RMS(Int)= 0.0585278436 + Iter 10: RMS(Cart)= 0.2015764246 RMS(Int)= 0.0632030380 + Iter 11: RMS(Cart)= 0.2354113604 RMS(Int)= 0.0732258219 + Iter 12: RMS(Cart)= 0.2795765458 RMS(Int)= 0.0934801557 + Iter 13: RMS(Cart)= 0.3396510190 RMS(Int)= 0.1079392524 + Iter 14: RMS(Cart)= 0.4261674743 RMS(Int)= 0.1159425848 + Iter 15: RMS(Cart)= 0.5566946480 RMS(Int)= 0.1478774084 + Iter 16: RMS(Cart)= 0.7584988598 RMS(Int)= 0.2061310438 + Iter 17: RMS(Cart) increases - taking linear step, building new B-matrix and trying again + Initial RMS(Int)= 0.0055996949 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0106528344 RMS(Int)= 0.0006555395 + Iter 1: RMS(Cart)= 0.0108444510 RMS(Int)= 0.0048358933 + Iter 2: RMS(Cart)= 0.0216881250 RMS(Int)= 0.0096811470 + Iter 3: RMS(Cart)= 0.0433956272 RMS(Int)= 0.0194247317 + Iter 4: RMS(Cart)= 0.0868865836 RMS(Int)= 0.0393407558 + Iter 5: RMS(Cart)= 0.1188258914 RMS(Int)= 0.0534587334 + Iter 6: RMS(Cart)= 0.1283548409 RMS(Int)= 0.0532830445 + Iter 7: RMS(Cart)= 0.1412876463 RMS(Int)= 0.0541946381 + Iter 8: RMS(Cart)= 0.1583642846 RMS(Int)= 0.0557495546 + Iter 9: RMS(Cart)= 0.1798273396 RMS(Int)= 0.0580824930 + Iter 10: RMS(Cart)= 0.2063572533 RMS(Int)= 0.0614340827 + Iter 11: RMS(Cart)= 0.2392785347 RMS(Int)= 0.0662200792 + Iter 12: RMS(Cart)= 0.2808898061 RMS(Int)= 0.0731847025 + Iter 13: RMS(Cart)= 0.3351047609 RMS(Int)= 0.0837384575 + Iter 14: RMS(Cart)= 0.4087402807 RMS(Int)= 0.1007446667 + Iter 15: RMS(Cart)= 0.5141984728 RMS(Int)= 0.1304219126 + Iter 16: RMS(Cart)= 0.6752776545 RMS(Int)= 0.1569637599 + Iter 17: RMS(Cart)= 0.9370903905 RMS(Int)= 0.3032776336 + Iter 18: RMS(Cart) increases - taking linear step, building new B-matrix and trying again +Not converged! Taking very first linear step. +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0043542403 0.0000050000 NO + RMS gradient 0.0083066311 0.0001000000 NO + MAX gradient 0.0217173687 0.0003000000 NO + RMS step 0.0774596669 0.0020000000 NO + MAX step 0.1600907131 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0807 Max(Angles) 9.17 + Max(Dihed) 0.00 Max(Improp) 2.55 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2135 0.004459 -0.0364 1.1771 + 2. B(H 2,C 1) 1.0572 -0.005002 -0.0040 1.0532 + 3. B(H 4,N 3) 1.0008 -0.021717 0.0807 1.0816 + 4. B(H 5,N 3) 1.0009 -0.021589 0.0765 1.0775 + 5. B(H 6,N 3) 2.2500 -0.000755 0.0326 2.2826 + 6. B(H 6,C 0) 1.0779 0.005540 -0.0254 1.0525 + 7. L(C 1,C 0,H 6, 2) 176.97 -0.000956 1.18 178.16 + 8. L(C 1,C 0,H 6, 1) 181.51 0.000204 1.25 182.77 + 9. L(C 0,C 1,H 2, 2) 180.21 0.000318 -1.33 178.88 + 10. L(C 0,C 1,H 2, 1) 179.24 -0.000299 3.86 183.10 + 11. A(H 4,N 3,H 6) 125.17 0.001238 0.75 125.92 + 12. A(H 5,N 3,H 6) 125.39 0.000485 -0.40 124.99 + 13. A(H 4,N 3,H 5) 102.51 -0.002889 1.91 104.42 + 14. A(C 0,H 6,N 3) 171.36 -0.002188 9.17 180.54 + 15. I(H 4,H 6,H 5,N 3) 27.46 0.002253 -2.55 24.90 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 20 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.898585 0.366526 -0.177769 + C -1.651106 1.045208 -0.781101 + H -2.303565 1.675253 -1.327378 + N 1.182025 -1.670578 1.469615 + H 1.978148 -2.250742 1.021470 + H 1.506596 -1.527494 2.487284 + H -0.247716 -0.277418 0.348979 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.698080 0.692634 -0.335935 + 1 C 6.0000 0 12.011 -3.120138 1.975156 -1.476067 + 2 H 1.0000 0 1.008 -4.353107 3.165769 -2.508381 + 3 N 7.0000 0 14.007 2.233704 -3.156935 2.777171 + 4 H 1.0000 0 1.008 3.738159 -4.253286 1.930298 + 5 H 1.0000 0 1.008 2.847055 -2.886546 4.700285 + 6 H 1.0000 0 1.008 -0.468115 -0.524243 0.659475 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.179366223108 0.00000000 0.00000000 + H 2 1 0 1.058809923211 178.30004801 0.00000000 + N 1 2 3 3.345536184729 177.60527250 221.78174220 + H 4 1 2 1.082236689894 125.45099606 66.70192458 + H 4 1 2 1.077714105922 124.85020066 215.54542305 + H 1 2 3 1.056294947358 177.56047011 210.24146329 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.228679173272 0.00000000 0.00000000 + H 2 1 0 2.000860782747 178.30004801 0.00000000 + N 1 2 3 6.322147160262 177.60527250 221.78174220 + H 4 1 2 2.045130955980 125.45099606 66.70192458 + H 4 1 2 2.036584510857 124.85020066 215.54542305 + H 1 2 3 1.996108167151 177.56047011 210.24146329 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1345 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4336 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 373 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 46 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.460939564698 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 8.745e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4255878875 0.000000000000 0.00696611 0.00015895 0.0370303 0.7000 + 1 -132.4274219847 -0.001834097190 0.00609633 0.00013258 0.0288847 0.7000 + ***Turning on DIIS*** + 2 -132.4288573418 -0.001435357094 0.01433259 0.00031800 0.0222467 0.0000 + 3 -132.4329212688 -0.004063926998 0.00247912 0.00006919 0.0066688 0.0000 + 4 -132.4335410124 -0.000619743628 0.00138783 0.00004095 0.0026842 0.0000 + 5 -132.4349462912 -0.001405278812 0.00128597 0.00003722 0.0016480 0.0000 + 6 -132.4334501413 0.001496149855 0.00062405 0.00001958 0.0012964 0.0000 + 7 -132.4333504049 0.000099736407 0.00037967 0.00001116 0.0010540 0.0000 + 8 -132.4336461408 -0.000295735917 0.00051117 0.00001711 0.0008807 0.0000 + 9 -132.4333837722 0.000262368633 0.00072639 0.00002185 0.0005857 0.0000 + 10 -132.4334742939 -0.000090521661 0.00041806 0.00001074 0.0002085 0.0000 + 11 -132.4333360717 0.000138222163 0.00013111 0.00000298 0.0000592 0.0000 + 12 -132.4332411667 0.000094904996 0.00006446 0.00000148 0.0000269 0.0000 + 13 -132.4332745342 -0.000033367494 0.00003840 0.00000100 0.0000128 0.0000 + 14 -132.4332598224 0.000014711784 0.00001955 0.00000056 0.0000060 0.0000 + 15 -132.4332636065 -0.000003784117 0.00001248 0.00000034 0.0000029 0.0000 + 16 -132.4332654384 -0.000001831891 0.00000697 0.00000022 0.0000015 0.0000 + 17 -132.4332652344 0.000000204076 0.00000384 0.00000014 0.0000011 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + +Total Energy : -132.43326563 Eh -3603.69237 eV + Last Energy change ... -3.9956e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8718e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.760927 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.010927 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.587637 a.u. -424.161 eV + 1( 2) : -11.213065 a.u. -305.123 eV + 2( 2) : -11.208202 a.u. -304.991 eV + 3( 2) : -1.029111 a.u. -28.004 eV + 4( 2) : -1.016920 a.u. -27.672 eV + 5( 2) : -0.744733 a.u. -20.265 eV + 6( 2) : -0.662536 a.u. -18.029 eV + 7( 2) : -0.613663 a.u. -16.699 eV + 8( 2) : -0.473529 a.u. -12.885 eV + 9( 2) : -0.397037 a.u. -10.804 eV + 10( 2) : -0.396992 a.u. -10.803 eV + 11( 1) : -0.183192 a.u. -4.985 eV alpha= -14.438 beta= 4.468 + 12( 0) : 0.122731 a.u. 3.340 eV + 13( 0) : 0.169554 a.u. 4.614 eV + 14( 0) : 0.190957 a.u. 5.196 eV + 15( 0) : 0.199682 a.u. 5.434 eV + 16( 0) : 0.199918 a.u. 5.440 eV + 17( 0) : 0.259290 a.u. 7.056 eV + 18( 0) : 0.345856 a.u. 9.411 eV + 19( 0) : 0.420788 a.u. 11.450 eV + 20( 0) : 0.426405 a.u. 11.603 eV + 21( 0) : 0.443913 a.u. 12.079 eV + 22( 0) : 0.474604 a.u. 12.915 eV + 23( 0) : 0.525007 a.u. 14.286 eV + 24( 0) : 0.553086 a.u. 15.050 eV + 25( 0) : 0.563409 a.u. 15.331 eV + 26( 0) : 0.605679 a.u. 16.481 eV + 27( 0) : 0.628708 a.u. 17.108 eV + 28( 0) : 0.635919 a.u. 17.304 eV + 29( 0) : 0.676991 a.u. 18.422 eV + 30( 0) : 0.689212 a.u. 18.754 eV + 31( 0) : 0.789737 a.u. 21.490 eV + 32( 0) : 0.789933 a.u. 21.495 eV + 33( 0) : 0.790854 a.u. 21.520 eV + 34( 0) : 0.796510 a.u. 21.674 eV + 35( 0) : 0.811047 a.u. 22.070 eV + 36( 0) : 0.845994 a.u. 23.021 eV + 37( 0) : 0.859995 a.u. 23.402 eV + 38( 0) : 0.898828 a.u. 24.458 eV + 39( 0) : 0.963554 a.u. 26.220 eV + 40( 0) : 1.056013 a.u. 28.736 eV + 41( 0) : 1.078452 a.u. 29.346 eV + 42( 0) : 1.108217 a.u. 30.156 eV + 43( 0) : 1.118579 a.u. 30.438 eV + 44( 0) : 1.119209 a.u. 30.455 eV + 45( 0) : 1.153310 a.u. 31.383 eV + 46( 0) : 1.159397 a.u. 31.549 eV + 47( 0) : 1.348946 a.u. 36.707 eV + 48( 0) : 1.378822 a.u. 37.520 eV + 49( 0) : 1.408128 a.u. 38.317 eV + 50( 0) : 1.482646 a.u. 40.345 eV + 51( 0) : 1.502137 a.u. 40.875 eV + 52( 0) : 1.510208 a.u. 41.095 eV + 53( 0) : 1.551794 a.u. 42.226 eV + 54( 0) : 1.622208 a.u. 44.143 eV + 55( 0) : 1.681620 a.u. 45.759 eV + 56( 0) : 1.726986 a.u. 46.994 eV + 57( 0) : 1.738229 a.u. 47.300 eV + 58( 0) : 1.801539 a.u. 49.022 eV + 59( 0) : 1.821721 a.u. 49.572 eV + 60( 0) : 1.964322 a.u. 53.452 eV + 61( 0) : 2.125650 a.u. 57.842 eV + 62( 0) : 2.337525 a.u. 63.607 eV + 63( 0) : 2.341220 a.u. 63.708 eV + 64( 0) : 2.540748 a.u. 69.137 eV + 65( 0) : 2.576826 a.u. 70.119 eV + 66( 0) : 2.663097 a.u. 72.467 eV + 67( 0) : 2.724549 a.u. 74.139 eV + 68( 0) : 2.740252 a.u. 74.566 eV + 69( 0) : 2.740443 a.u. 74.571 eV + 70( 0) : 2.832837 a.u. 77.085 eV + 71( 0) : 2.832838 a.u. 77.085 eV + 72( 0) : 2.836478 a.u. 77.184 eV + 73( 0) : 2.839537 a.u. 77.268 eV + 74( 0) : 3.045515 a.u. 82.873 eV + 75( 0) : 3.050878 a.u. 83.019 eV + 76( 0) : 3.146124 a.u. 85.610 eV + 77( 0) : 3.180709 a.u. 86.551 eV + 78( 0) : 3.204808 a.u. 87.207 eV + 79( 0) : 3.206979 a.u. 87.266 eV + 80( 0) : 3.236077 a.u. 88.058 eV + 81( 0) : 3.236253 a.u. 88.063 eV + 82( 0) : 3.250174 a.u. 88.442 eV + 83( 0) : 3.272172 a.u. 89.040 eV + 84( 0) : 3.272174 a.u. 89.040 eV + 85( 0) : 3.310575 a.u. 90.085 eV + 86( 0) : 3.319428 a.u. 90.326 eV + 87( 0) : 3.319509 a.u. 90.328 eV + 88( 0) : 3.327719 a.u. 90.552 eV + 89( 0) : 3.401005 a.u. 92.546 eV + 90( 0) : 3.439024 a.u. 93.581 eV + 91( 0) : 3.474508 a.u. 94.546 eV + 92( 0) : 3.505910 a.u. 95.401 eV + 93( 0) : 3.507109 a.u. 95.433 eV + 94( 0) : 3.539892 a.u. 96.325 eV + 95( 0) : 3.541921 a.u. 96.381 eV + 96( 0) : 3.597785 a.u. 97.901 eV + 97( 0) : 3.624599 a.u. 98.630 eV + 98( 0) : 3.707565 a.u. 100.888 eV + 99( 0) : 3.715362 a.u. 101.100 eV + 100( 0) : 3.776047 a.u. 102.751 eV + 101( 0) : 3.892378 a.u. 105.917 eV + 102( 0) : 3.952019 a.u. 107.540 eV + 103( 0) : 3.952601 a.u. 107.556 eV + 104( 0) : 3.967091 a.u. 107.950 eV + 105( 0) : 4.051616 a.u. 110.250 eV + 106( 0) : 4.082876 a.u. 111.101 eV + 107( 0) : 4.124026 a.u. 112.220 eV + 108( 0) : 4.149210 a.u. 112.906 eV + 109( 0) : 4.189409 a.u. 114.000 eV + 110( 0) : 4.240494 a.u. 115.390 eV + 111( 0) : 4.289536 a.u. 116.724 eV + 112( 0) : 4.359157 a.u. 118.619 eV + 113( 0) : 4.365906 a.u. 118.802 eV + 114( 0) : 4.418902 a.u. 120.244 eV + 115( 0) : 4.449035 a.u. 121.064 eV + 116( 0) : 4.526015 a.u. 123.159 eV + 117( 0) : 4.577901 a.u. 124.571 eV + 118( 0) : 4.577962 a.u. 124.573 eV + 119( 0) : 4.638718 a.u. 126.226 eV + 120( 0) : 4.775485 a.u. 129.948 eV + 121( 0) : 4.948979 a.u. 134.669 eV + 122( 0) : 4.989050 a.u. 135.759 eV + 123( 0) : 4.990439 a.u. 135.797 eV + 124( 0) : 5.013203 a.u. 136.416 eV + 125( 0) : 5.023503 a.u. 136.696 eV + 126( 0) : 5.158579 a.u. 140.372 eV + 127( 0) : 5.380633 a.u. 146.414 eV + 128( 0) : 5.502929 a.u. 149.742 eV + 129( 0) : 5.638544 a.u. 153.433 eV + 130( 0) : 5.639653 a.u. 153.463 eV + 131( 0) : 5.664318 a.u. 154.134 eV + 132( 0) : 5.827659 a.u. 158.579 eV + 133( 0) : 5.916939 a.u. 161.008 eV + 134( 0) : 5.917519 a.u. 161.024 eV + 135( 0) : 6.006523 a.u. 163.446 eV + 136( 0) : 6.128484 a.u. 166.765 eV + 137( 0) : 6.226284 a.u. 169.426 eV + 138( 0) : 6.354920 a.u. 172.926 eV + 139( 0) : 6.359922 a.u. 173.062 eV + 140( 0) : 6.490572 a.u. 176.617 eV + 141( 0) : 7.006060 a.u. 190.645 eV + 142( 0) : 7.066216 a.u. 192.282 eV + 143( 0) : 9.994959 a.u. 271.977 eV + 144( 0) : 10.991392 a.u. 299.091 eV + 145( 0) : 17.576048 a.u. 478.269 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.252 sec +Reference energy ... -132.428110102 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 132755 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.004 sec +AO-integral generation ... 0.246 sec +Half transformation ... 2.141 sec +K-integral sorting ... 3.370 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 368410 b 0 skpd 0.053 s ( 0.000 ms/b) +: 490770 b 0 skpd 0.051 s ( 0.000 ms/b) +: 283290 b 0 skpd 0.041 s ( 0.000 ms/b) +: 89110 b 0 skpd 0.034 s ( 0.000 ms/b) +: 178220 b 0 skpd 0.032 s ( 0.000 ms/b) +: 195510 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59850 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62510 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33250 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7980 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.483 sec +AO-integral generation ... 0.305 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.096 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.083 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064006006 +EMP2(bb)= -0.048224662 +EMP2(ab)= -0.385006520 +EMP2(a) = -0.001649443 +EMP2(b) = -0.001600867 + +Initial guess performed in 0.042 sec +E(0) ... -132.428110102 +E(MP2) ... -0.500487499 +Initial E(tot) ... -132.928597600 + ... 0.168582521 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.928647106 -0.500537004 -0.000049506 0.020876081 4.13 0.027923363 + *** Turning on DIIS *** + 1 -132.940835113 -0.512725012 -0.012188007 0.007185021 2.81 0.044856925 + 2 -132.954020568 -0.525910466 -0.013185455 0.003446834 2.87 0.050184359 + 3 -132.957387845 -0.529277743 -0.003367277 0.001692963 2.84 0.054609614 + 4 -132.958276746 -0.530166645 -0.000888901 0.000698173 2.88 0.056213336 + 5 -132.958398787 -0.530288685 -0.000122041 0.000312218 2.89 0.056523377 + 6 -132.958423077 -0.530312975 -0.000024290 0.000138551 2.90 0.056525281 + 7 -132.958424185 -0.530314084 -0.000001109 0.000072956 2.92 0.056491827 + 8 -132.958423040 -0.530312938 0.000001145 0.000035114 2.95 0.056474916 + 9 -132.958422702 -0.530312601 0.000000337 0.000014649 2.95 0.056469151 + 10 -132.958422636 -0.530312534 0.000000067 0.000011938 2.90 0.056468301 + 11 -132.958422635 -0.530312534 0.000000000 0.000010011 2.89 0.056468696 + 12 -132.958422748 -0.530312646 -0.000000112 0.000007741 2.92 0.056469077 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.428110102 +E(CORR) ... -0.530312646 +E(TOT) ... -132.958422748 +Singles norm **1/2 ... 0.056469077 ( 0.031332561, 0.025136517) +T1 diagnostic ... 0.013695763 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 16a 10b-> 16b 0.074589 + 10a-> 15a 9b-> 15b 0.054069 + 10a-> 15a 9b-> 14b 0.043431 + 10a-> 15a 10b-> 16b 0.043371 + 11a-> 16a 10b-> 25b 0.041144 + 10a-> 15a 9b-> 26b 0.036809 + 11a-> 16a 9b-> 15b 0.036022 + 11a-> 25a 10b-> 16b 0.034570 + 10a-> 26a 9b-> 15b 0.031831 + 11a-> 16a 9b-> 14b 0.029228 + 11a-> 16a 10a-> 15a 0.029023 + 11a-> 15a 10a-> 16a 0.029023 + 11a-> 27a 10b-> 16b 0.028119 + 10a-> 26a 9b-> 26b 0.027165 + 10a-> 26a 10b-> 16b 0.026006 + 8a-> 23a 3b-> 11b 0.025839 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022163763 + alpha-alpha-alpha ... -0.000521149 ( 2.4%) + alpha-alpha-beta ... -0.011374350 ( 51.3%) + alpha-beta -beta ... -0.009907194 ( 44.7%) + beta -beta -beta ... -0.000361070 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022163763 + +Final correlation energy ... -0.552476409 +E(CCSD) ... -132.958422748 +E(CCSD(T)) ... -132.980586510 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.203429053 sqrt= 1.097009140 +W(HF) = 0.830958832 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 60.186 sec + +Fock Matrix Formation ... 0.252 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.701 sec ( 2.8%) +State Vector Update ... 0.105 sec ( 0.2%) +Sigma-vector construction ... 37.043 sec ( 61.5%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.122 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (2-ext) ... 1.358 sec ( 3.7% of sigma) + (4-ext) ... 25.346 sec ( 68.4% of sigma) + ... 1.474 sec ( 4.0% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.111 sec ( 0.3% of sigma) + Fock-dressing ... 2.469 sec ( 6.7% of sigma) + (ik|jl)-dressing ... 0.140 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.017 sec ( 13.5% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.630 sec ( 12.7% of ALL) + I/O of integral and amplitudes ... 1.207 sec ( 15.8% of (T)) + External N**7 contributions ... 4.371 sec ( 57.3% of (T)) + Internal N**7 contributions ... 0.418 sec ( 5.5% of (T)) + N**6 triples energy contributions ... 1.567 sec ( 20.5% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.980586510470 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.036106286 0.034737421 -0.029134311 + 2 C : 0.039972111 -0.038440747 0.033133129 + 3 H : 0.002480043 -0.001689021 0.001418479 + 4 N : -0.033337965 0.012187338 -0.014388621 + 5 H : 0.025548195 -0.019485963 -0.019097237 + 6 H : 0.007192454 0.007207697 0.033302077 + 7 H : -0.005748551 0.005483276 -0.005233515 + +Norm of the cartesian gradient ... 0.108216238 +RMS gradient ... 0.023614719 +MAX gradient ... 0.039972111 + +------- +TIMINGS +------- + +Total numerical gradient time ... 888.679 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... angle reaching linearity! 179.2869 +done + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! SERIOUS PROBLEM WITH INTERNALS - ANGLE IS APPROACHING 180 OR 0 DEGREES ! + ! REBUILDING A NEW SET OF INTERNALS ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +Making redundant internal coordinates ... (new redundants).... done +New number of internal coordinates ... 16 +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.980586510 Eh +Current gradient norm .... 0.108216238 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Evaluating the initial hessian .... (read) +Using the updated cartesian Hessian... done +Diagonalizing the Hessian .... done +Dimension of the hessian .... 16 +Lowest eigenvalues of the non projected Hessian: + -0.000000000 0.000037420 0.002697148 0.004444482 0.007130113 +done +Projecting the Hessian .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.770066082 +Lowest eigenvalues of augmented Hessian: + -0.060713247 0.000399109 0.004284796 0.006127664 0.008861925 +Length of the computed step .... 0.828453743 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.060713 + iter: 1 x= -0.095745 g= 17.022933 f(x)= 0.596336 + iter: 2 x= -0.140025 g= 5.630006 f(x)= 0.249301 + iter: 3 x= -0.182930 g= 2.167749 f(x)= 0.093007 + iter: 4 x= -0.207548 g= 1.087102 f(x)= 0.026762 + iter: 5 x= -0.212744 g= 0.780439 f(x)= 0.004056 + iter: 6 x= -0.212922 g= 0.731102 f(x)= 0.000130 + iter: 7 x= -0.212922 g= 0.729489 f(x)= 0.000000 + iter: 8 x= -0.212922 g= 0.729487 f(x)= 0.000000 + iter: 9 x= -0.212922 g= 0.729487 f(x)= 0.000000 +The output lambda is .... -0.212922 (9 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0750000000 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0653433886 RMS(Int)= 0.0746972124 + Iter 1: RMS(Cart)= 0.0031950559 RMS(Int)= 0.0021724816 + Iter 2: RMS(Cart)= 0.0014183335 RMS(Int)= 0.0010104500 + Iter 3: RMS(Cart)= 0.0006754081 RMS(Int)= 0.0005008980 + Iter 4: RMS(Cart)= 0.0003220211 RMS(Int)= 0.0002493437 + Iter 5: RMS(Cart)= 0.0001547553 RMS(Int)= 0.0001243010 + Iter 6: RMS(Cart)= 0.0000747583 RMS(Int)= 0.0000620242 + Iter 7: RMS(Cart)= 0.0000362897 RMS(Int)= 0.0000309630 + Iter 8: RMS(Cart)= 0.0000176877 RMS(Int)= 0.0000154591 + Iter 9: RMS(Cart)= 0.0000086506 RMS(Int)= 0.0000077176 + Iter 10: RMS(Cart)= 0.0000042428 RMS(Int)= 0.0000038520 + Iter 11: RMS(Cart)= 0.0000020858 RMS(Int)= 0.0000019220 + Iter 12: RMS(Cart)= 0.0000010273 RMS(Int)= 0.0000009587 + Iter 13: RMS(Cart)= 0.0000005068 RMS(Int)= 0.0000004780 + Iter 14: RMS(Cart)= 0.0000002503 RMS(Int)= 0.0000002383 + Iter 15: RMS(Cart)= 0.0000001237 RMS(Int)= 0.0000001187 + Iter 16: RMS(Cart)= 0.0000000612 RMS(Int)= 0.0000000591 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + RMS gradient 0.0214194834 0.0001000000 NO + MAX gradient 0.0678562048 0.0003000000 NO + RMS step 0.0750000000 0.0020000000 NO + MAX step 0.1809043546 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0957 Max(Angles) 1.52 + Max(Dihed) 0.00 Max(Improp) 0.08 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.1794 -0.067856 0.0778 1.2572 + 2. B(H 2,C 1) 1.0588 -0.003265 0.0101 1.0689 + 3. B(H 4,N 3) 1.0822 0.037146 -0.0949 0.9874 + 4. B(H 5,N 3) 1.0777 0.034575 -0.0957 0.9820 + 5. B(H 6,N 3) 2.2893 -0.000408 -0.0035 2.2858 + 6. B(H 6,C 0) 1.0563 -0.009900 0.0183 1.0746 + 7. L(C 1,C 0,H 6, 2) 180.26 -0.000569 -0.37 179.89 + 8. L(C 1,C 0,H 6, 1) 182.65 0.001147 -1.52 181.13 + 9. L(C 0,C 1,H 2, 1) 181.95 0.000336 -0.51 181.44 + 10. L(C 0,C 1,H 2, 2) 181.22 0.000353 -0.47 180.75 + 11. A(H 4,N 3,H 6) 125.66 -0.002888 0.24 125.90 + 12. A(H 5,N 3,H 6) 124.72 -0.002936 0.90 125.61 + 13. A(H 4,N 3,H 5) 103.92 0.005769 -1.03 102.90 + 14. L(C 0,H 6,N 3,H 4, 2) 179.08 0.000085 -0.38 178.70 + 15. L(C 0,H 6,N 3,H 4, 1) 179.34 0.000173 -1.09 178.25 + 16. I(H 4,H 6,H 5,N 3) 24.71 -0.000173 -0.08 24.64 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 21 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.893421 0.338465 -0.159882 + C -1.678071 1.074514 -0.810379 + H -2.328845 1.716521 -1.364355 + N 1.219160 -1.685805 1.492308 + H 1.948062 -2.209283 1.080504 + H 1.530160 -1.566055 2.416013 + H -0.231246 -0.307602 0.386891 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.688321 0.639606 -0.302134 + 1 C 6.0000 0 12.011 -3.171095 2.030538 -1.531393 + 2 H 1.0000 0 1.008 -4.400879 3.243754 -2.578257 + 3 N 7.0000 0 14.007 2.303878 -3.185710 2.820053 + 4 H 1.0000 0 1.008 3.681304 -4.174939 2.041856 + 5 H 1.0000 0 1.008 2.891583 -2.959416 4.565602 + 6 H 1.0000 0 1.008 -0.436992 -0.581284 0.731118 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.257214778214 0.00000000 0.00000000 + H 2 1 0 1.068909942270 178.76510693 0.00000000 + N 1 2 3 3.360118922821 178.21523256 255.77638279 + H 4 1 2 0.987375187793 125.34212120 25.96343439 + H 4 1 2 0.981983644318 126.02786069 174.61776264 + H 1 2 3 1.074635058164 178.87617107 213.49587209 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.375791622344 0.00000000 0.00000000 + H 2 1 0 2.019947052715 178.76510693 0.00000000 + N 1 2 3 6.349704541537 178.21523256 255.77638279 + H 4 1 2 1.865868696358 125.34212120 25.96343439 + H 4 1 2 1.855680155751 126.02786069 174.61776264 + H 1 2 3 2.030765953840 178.87617107 213.49587209 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1340 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4324 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 138 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 48.842479462321 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.213e-04 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4202771886 0.000000000000 0.00897181 0.00016454 0.0458481 0.7000 + 1 -132.4223749170 -0.002097728394 0.00777218 0.00013899 0.0355056 0.7000 + ***Turning on DIIS*** + 2 -132.4238754498 -0.001500532829 0.01901334 0.00033751 0.0268087 0.0000 + 3 -132.4267562990 -0.002880849217 0.00221606 0.00005109 0.0052050 0.0000 + 4 -132.4280627204 -0.001306421351 0.00083440 0.00002638 0.0024478 0.0000 + 5 -132.4264286442 0.001634076169 0.00059513 0.00001858 0.0011536 0.0000 + 6 -132.4278129273 -0.001384283048 0.00115963 0.00001528 0.0005427 0.0000 + 7 -132.4278516336 -0.000038706382 0.00032185 0.00000373 0.0000818 0.0000 + 8 -132.4276597109 0.000191922721 0.00011287 0.00000149 0.0000494 0.0000 + 9 -132.4277825962 -0.000122885299 0.00006204 0.00000108 0.0000359 0.0000 + 10 -132.4277584734 0.000024122804 0.00003477 0.00000099 0.0000273 0.0000 + 11 -132.4277555241 0.000002949335 0.00002676 0.00000089 0.0000186 0.0000 + 12 -132.4277604408 -0.000004916730 0.00001987 0.00000070 0.0000107 0.0000 + 13 -132.4277622545 -0.000001813663 0.00002424 0.00000080 0.0000058 0.0000 + 14 -132.4277634564 -0.000001201889 0.00002921 0.00000096 0.0000034 0.0000 + 15 -132.4277619974 0.000001458952 0.00002130 0.00000068 0.0000013 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + +Total Energy : -132.42776153 Eh -3603.54259 eV + Last Energy change ... 4.6612e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.2761e-05 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.758438 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.008438 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.569524 a.u. -423.668 eV + 1( 2) : -11.238511 a.u. -305.815 eV + 2( 2) : -11.235717 a.u. -305.739 eV + 3( 2) : -1.076660 a.u. -29.297 eV + 4( 2) : -0.994001 a.u. -27.048 eV + 5( 2) : -0.751217 a.u. -20.442 eV + 6( 2) : -0.656071 a.u. -17.853 eV + 7( 2) : -0.652955 a.u. -17.768 eV + 8( 2) : -0.483592 a.u. -13.159 eV + 9( 2) : -0.379521 a.u. -10.327 eV + 10( 2) : -0.379477 a.u. -10.326 eV + 11( 1) : -0.187203 a.u. -5.094 eV alpha= -14.495 beta= 4.307 + 12( 0) : 0.129015 a.u. 3.511 eV + 13( 0) : 0.166811 a.u. 4.539 eV + 14( 0) : 0.178959 a.u. 4.870 eV + 15( 0) : 0.180724 a.u. 4.918 eV + 16( 0) : 0.200850 a.u. 5.465 eV + 17( 0) : 0.262030 a.u. 7.130 eV + 18( 0) : 0.345950 a.u. 9.414 eV + 19( 0) : 0.394606 a.u. 10.738 eV + 20( 0) : 0.431859 a.u. 11.751 eV + 21( 0) : 0.450666 a.u. 12.263 eV + 22( 0) : 0.483684 a.u. 13.162 eV + 23( 0) : 0.542489 a.u. 14.762 eV + 24( 0) : 0.558286 a.u. 15.192 eV + 25( 0) : 0.574227 a.u. 15.626 eV + 26( 0) : 0.602180 a.u. 16.386 eV + 27( 0) : 0.621659 a.u. 16.916 eV + 28( 0) : 0.643657 a.u. 17.515 eV + 29( 0) : 0.671290 a.u. 18.267 eV + 30( 0) : 0.707513 a.u. 19.252 eV + 31( 0) : 0.788656 a.u. 21.460 eV + 32( 0) : 0.788705 a.u. 21.462 eV + 33( 0) : 0.791755 a.u. 21.545 eV + 34( 0) : 0.799859 a.u. 21.765 eV + 35( 0) : 0.807758 a.u. 21.980 eV + 36( 0) : 0.829588 a.u. 22.574 eV + 37( 0) : 0.842158 a.u. 22.916 eV + 38( 0) : 0.893256 a.u. 24.307 eV + 39( 0) : 0.933698 a.u. 25.407 eV + 40( 0) : 1.032874 a.u. 28.106 eV + 41( 0) : 1.073078 a.u. 29.200 eV + 42( 0) : 1.087529 a.u. 29.593 eV + 43( 0) : 1.101600 a.u. 29.976 eV + 44( 0) : 1.101654 a.u. 29.978 eV + 45( 0) : 1.129868 a.u. 30.745 eV + 46( 0) : 1.190874 a.u. 32.405 eV + 47( 0) : 1.362159 a.u. 37.066 eV + 48( 0) : 1.422905 a.u. 38.719 eV + 49( 0) : 1.435338 a.u. 39.058 eV + 50( 0) : 1.461665 a.u. 39.774 eV + 51( 0) : 1.477019 a.u. 40.192 eV + 52( 0) : 1.501824 a.u. 40.867 eV + 53( 0) : 1.560593 a.u. 42.466 eV + 54( 0) : 1.632972 a.u. 44.435 eV + 55( 0) : 1.671147 a.u. 45.474 eV + 56( 0) : 1.704780 a.u. 46.389 eV + 57( 0) : 1.746233 a.u. 47.517 eV + 58( 0) : 1.802569 a.u. 49.050 eV + 59( 0) : 1.906417 a.u. 51.876 eV + 60( 0) : 1.977195 a.u. 53.802 eV + 61( 0) : 2.030436 a.u. 55.251 eV + 62( 0) : 2.351622 a.u. 63.991 eV + 63( 0) : 2.357175 a.u. 64.142 eV + 64( 0) : 2.504202 a.u. 68.143 eV + 65( 0) : 2.559084 a.u. 69.636 eV + 66( 0) : 2.649283 a.u. 72.091 eV + 67( 0) : 2.710041 a.u. 73.744 eV + 68( 0) : 2.710289 a.u. 73.751 eV + 69( 0) : 2.711786 a.u. 73.791 eV + 70( 0) : 2.743348 a.u. 74.650 eV + 71( 0) : 2.746410 a.u. 74.734 eV + 72( 0) : 2.848786 a.u. 77.519 eV + 73( 0) : 2.848786 a.u. 77.519 eV + 74( 0) : 3.022782 a.u. 82.254 eV + 75( 0) : 3.024225 a.u. 82.293 eV + 76( 0) : 3.153409 a.u. 85.809 eV + 77( 0) : 3.196688 a.u. 86.986 eV + 78( 0) : 3.225937 a.u. 87.782 eV + 79( 0) : 3.225937 a.u. 87.782 eV + 80( 0) : 3.230983 a.u. 87.920 eV + 81( 0) : 3.242469 a.u. 88.232 eV + 82( 0) : 3.250443 a.u. 88.449 eV + 83( 0) : 3.250778 a.u. 88.458 eV + 84( 0) : 3.260107 a.u. 88.712 eV + 85( 0) : 3.263015 a.u. 88.791 eV + 86( 0) : 3.296674 a.u. 89.707 eV + 87( 0) : 3.310328 a.u. 90.079 eV + 88( 0) : 3.310333 a.u. 90.079 eV + 89( 0) : 3.429415 a.u. 93.319 eV + 90( 0) : 3.437416 a.u. 93.537 eV + 91( 0) : 3.456723 a.u. 94.062 eV + 92( 0) : 3.461533 a.u. 94.193 eV + 93( 0) : 3.467784 a.u. 94.363 eV + 94( 0) : 3.468895 a.u. 94.393 eV + 95( 0) : 3.576217 a.u. 97.314 eV + 96( 0) : 3.637195 a.u. 98.973 eV + 97( 0) : 3.722541 a.u. 101.295 eV + 98( 0) : 3.779079 a.u. 102.834 eV + 99( 0) : 3.787834 a.u. 103.072 eV + 100( 0) : 3.813652 a.u. 103.775 eV + 101( 0) : 3.870597 a.u. 105.324 eV + 102( 0) : 3.896503 a.u. 106.029 eV + 103( 0) : 3.896719 a.u. 106.035 eV + 104( 0) : 4.010686 a.u. 109.136 eV + 105( 0) : 4.060391 a.u. 110.489 eV + 106( 0) : 4.116356 a.u. 112.012 eV + 107( 0) : 4.166794 a.u. 113.384 eV + 108( 0) : 4.170367 a.u. 113.481 eV + 109( 0) : 4.184321 a.u. 113.861 eV + 110( 0) : 4.246356 a.u. 115.549 eV + 111( 0) : 4.289019 a.u. 116.710 eV + 112( 0) : 4.317143 a.u. 117.475 eV + 113( 0) : 4.379837 a.u. 119.181 eV + 114( 0) : 4.455843 a.u. 121.250 eV + 115( 0) : 4.455861 a.u. 121.250 eV + 116( 0) : 4.510888 a.u. 122.748 eV + 117( 0) : 4.517791 a.u. 122.935 eV + 118( 0) : 4.610132 a.u. 125.448 eV + 119( 0) : 4.707716 a.u. 128.103 eV + 120( 0) : 4.833569 a.u. 131.528 eV + 121( 0) : 4.842844 a.u. 131.780 eV + 122( 0) : 4.846090 a.u. 131.869 eV + 123( 0) : 4.984600 a.u. 135.638 eV + 124( 0) : 5.012192 a.u. 136.389 eV + 125( 0) : 5.026854 a.u. 136.788 eV + 126( 0) : 5.139018 a.u. 139.840 eV + 127( 0) : 5.355875 a.u. 145.741 eV + 128( 0) : 5.710696 a.u. 155.396 eV + 129( 0) : 5.711379 a.u. 155.415 eV + 130( 0) : 5.743955 a.u. 156.301 eV + 131( 0) : 5.920908 a.u. 161.116 eV + 132( 0) : 5.965401 a.u. 162.327 eV + 133( 0) : 6.036738 a.u. 164.268 eV + 134( 0) : 6.111386 a.u. 166.299 eV + 135( 0) : 6.159769 a.u. 167.616 eV + 136( 0) : 6.299952 a.u. 171.430 eV + 137( 0) : 6.311459 a.u. 171.744 eV + 138( 0) : 6.355087 a.u. 172.931 eV + 139( 0) : 6.369517 a.u. 173.323 eV + 140( 0) : 6.376435 a.u. 173.512 eV + 141( 0) : 6.673809 a.u. 181.604 eV + 142( 0) : 7.262154 a.u. 197.613 eV + 143( 0) : 9.721941 a.u. 264.547 eV + 144( 0) : 12.330576 a.u. 335.532 eV + 145( 0) : 15.609010 a.u. 424.743 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.250 sec +Reference energy ... -132.422917754 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 132230 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 14.401 sec +AO-integral generation ... 0.246 sec +Half transformation ... 1.823 sec +K-integral sorting ... 3.181 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 367856 b 0 skpd 0.045 s ( 0.000 ms/b) +: 488704 b 0 skpd 0.049 s ( 0.000 ms/b) +: 284192 b 0 skpd 0.043 s ( 0.000 ms/b) +: 87648 b 0 skpd 0.034 s ( 0.000 ms/b) +: 175296 b 0 skpd 0.033 s ( 0.000 ms/b) +: 195216 b 0 skpd 0.048 s ( 0.000 ms/b) +: 59760 b 0 skpd 0.026 s ( 0.000 ms/b) +: 63744 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33200 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7968 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.472 sec +AO-integral generation ... 0.296 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.094 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.065182712 +EMP2(bb)= -0.049431175 +EMP2(ab)= -0.389460504 +EMP2(a) = -0.001598969 +EMP2(b) = -0.001566108 + +Initial guess performed in 0.042 sec +E(0) ... -132.422917754 +E(MP2) ... -0.507239469 +Initial E(tot) ... -132.930157223 + ... 0.176488880 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.930203034 -0.507285280 -0.000045811 0.023372771 3.80 0.027072634 + *** Turning on DIIS *** + 1 -132.938295773 -0.515378019 -0.008092739 0.009041708 2.79 0.047206941 + 2 -132.951938554 -0.529020800 -0.013642781 0.004471643 2.86 0.052127581 + 3 -132.955484201 -0.532566447 -0.003545647 0.002413542 2.89 0.057197256 + 4 -132.956553303 -0.533635549 -0.001069102 0.000752427 2.97 0.059060477 + 5 -132.956720026 -0.533802271 -0.000166723 0.000214103 2.88 0.059390210 + 6 -132.956753176 -0.533835422 -0.000033150 0.000061213 2.94 0.059364063 + 7 -132.956755776 -0.533838021 -0.000002600 0.000031640 2.96 0.059323440 + 8 -132.956755222 -0.533837468 0.000000553 0.000027044 2.92 0.059305882 + 9 -132.956754956 -0.533837202 0.000000266 0.000023069 2.92 0.059299614 + 10 -132.956754855 -0.533837101 0.000000101 0.000018714 2.94 0.059297562 + 11 -132.956754666 -0.533836912 0.000000189 0.000013918 2.93 0.059298027 + 12 -132.956754748 -0.533836994 -0.000000082 0.000008627 2.87 0.059299300 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.422917754 +E(CORR) ... -0.533836994 +E(TOT) ... -132.956754748 +Singles norm **1/2 ... 0.059299300 ( 0.032204164, 0.027095136) +T1 diagnostic ... 0.014382193 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.092194 + 10a-> 14a 9b-> 14b 0.089092 + 11a-> 15a 9b-> 14b 0.055687 + 10a-> 14a 10b-> 15b 0.055242 + 10a-> 26a 9b-> 14b 0.041483 + 10a-> 14a 9b-> 26b 0.040962 + 11a-> 15a 10b-> 24b 0.039238 + 10b-> 15b 9b-> 14b 0.033404 + 10b-> 14b 9b-> 15b 0.033404 + 11a-> 15a 10a-> 14a 0.033386 + 11a-> 14a 10a-> 15a 0.033386 + 11a-> 23a 10b-> 15b 0.031193 + 11a-> 27a 10b-> 15b 0.028127 + 6a-> 30a 7b-> 29b 0.027407 + 10a-> 26a 10b-> 15b 0.026261 + 11a-> 15a 9b-> 26b 0.026104 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.023564550 + alpha-alpha-alpha ... -0.000536175 ( 2.3%) + alpha-alpha-beta ... -0.012005907 ( 50.9%) + alpha-beta -beta ... -0.010643409 ( 45.2%) + beta -beta -beta ... -0.000379059 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.023564550 + +Final correlation energy ... -0.557401544 +E(CCSD) ... -132.956754748 +E(CCSD(T)) ... -132.980319298 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.209516884 sqrt= 1.099780380 +W(HF) = 0.826776387 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 62.303 sec + +Fock Matrix Formation ... 0.250 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.747 sec ( 2.8%) +State Vector Update ... 0.106 sec ( 0.2%) +Sigma-vector construction ... 36.815 sec ( 59.1%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.035 sec ( 0.1% of sigma) + (0-ext) ... 0.120 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.339 sec ( 3.6% of sigma) + (4-ext) ... 25.091 sec ( 68.2% of sigma) + ... 1.516 sec ( 4.1% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.013 sec ( 0.0% of sigma) + (1-ext) ... 0.111 sec ( 0.3% of sigma) + Fock-dressing ... 2.428 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.043 sec ( 13.7% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.591 sec ( 12.2% of ALL) + I/O of integral and amplitudes ... 1.214 sec ( 16.0% of (T)) + External N**7 contributions ... 4.326 sec ( 57.0% of (T)) + Internal N**7 contributions ... 0.399 sec ( 5.3% of (T)) + N**6 triples energy contributions ... 1.581 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.980319298343 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.047385839 -0.044105152 0.039484399 + 2 C : -0.047442011 0.043378575 -0.038778735 + 3 H : -0.001834266 0.002257897 -0.001923525 + 4 N : 0.033249512 -0.013450536 0.021728012 + 5 H : -0.023599641 0.018758866 0.016618279 + 6 H : -0.009997156 -0.005741901 -0.038336401 + 7 H : 0.002237723 -0.001097750 0.001207972 + +Norm of the cartesian gradient ... 0.126300913 +RMS gradient ... 0.027561119 +MAX gradient ... 0.047442011 + +------- +TIMINGS +------- + +Total numerical gradient time ... 897.112 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.980319298 Eh +Current gradient norm .... 0.126300913 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.987689519 +Lowest eigenvalues of augmented Hessian: + -0.012935101 0.000040496 0.003189364 0.004522657 0.007306724 +Length of the computed step .... 0.158376718 +The final length of the internal step .... 0.158376718 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0395941796 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0336415507 RMS(Int)= 0.0390910399 + Iter 1: RMS(Cart)= 0.0042628742 RMS(Int)= 0.0019191977 + Iter 2: RMS(Cart)= 0.0019065634 RMS(Int)= 0.0008707119 + Iter 3: RMS(Cart)= 0.0008646028 RMS(Int)= 0.0004058224 + Iter 4: RMS(Cart)= 0.0003956494 RMS(Int)= 0.0001932630 + Iter 5: RMS(Cart)= 0.0001827022 RMS(Int)= 0.0000936904 + Iter 6: RMS(Cart)= 0.0000851491 RMS(Int)= 0.0000460595 + Iter 7: RMS(Cart)= 0.0000400486 RMS(Int)= 0.0000228875 + Iter 8: RMS(Cart)= 0.0000190048 RMS(Int)= 0.0000114668 + Iter 9: RMS(Cart)= 0.0000090963 RMS(Int)= 0.0000057821 + Iter 10: RMS(Cart)= 0.0000043896 RMS(Int)= 0.0000029310 + Iter 11: RMS(Cart)= 0.0000021349 RMS(Int)= 0.0000014924 + Iter 12: RMS(Cart)= 0.0000010459 RMS(Int)= 0.0000007629 + Iter 13: RMS(Cart)= 0.0000005160 RMS(Int)= 0.0000003914 + Iter 14: RMS(Cart)= 0.0000002562 RMS(Int)= 0.0000002014 + Iter 15: RMS(Cart)= 0.0000001280 RMS(Int)= 0.0000001040 + Iter 16: RMS(Cart)= 0.0000000643 RMS(Int)= 0.0000000538 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0002672121 0.0000050000 NO + RMS gradient 0.0236880455 0.0001000000 NO + MAX gradient 0.0785322216 0.0003000000 NO + RMS step 0.0395941796 0.0020000000 NO + MAX step 0.1201930145 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0636 Max(Angles) 1.22 + Max(Dihed) 0.00 Max(Improp) 0.22 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2572 0.078532 -0.0416 1.2156 + 2. B(H 2,C 1) 1.0689 0.003470 -0.0045 1.0644 + 3. B(H 4,N 3) 0.9874 -0.034300 0.0298 1.0172 + 4. B(H 5,N 3) 0.9820 -0.039925 0.0636 1.0456 + 5. B(H 6,N 3) 2.2858 0.000046 -0.0004 2.2854 + 6. B(H 6,C 0) 1.0746 0.002705 -0.0029 1.0717 + 7. L(C 1,C 0,H 6, 2) 179.89 -0.000259 -0.48 179.40 + 8. L(C 1,C 0,H 6, 1) 181.13 0.000245 1.22 182.35 + 9. L(C 0,C 1,H 2, 1) 181.44 0.000236 -0.64 180.80 + 10. L(C 0,C 1,H 2, 2) 180.75 0.000167 -0.58 180.16 + 11. A(H 4,N 3,H 6) 125.90 0.001727 0.34 126.25 + 12. A(H 5,N 3,H 6) 125.61 0.000943 -0.07 125.55 + 13. A(H 4,N 3,H 5) 102.90 -0.003573 -0.20 102.69 + 14. L(C 0,H 6,N 3,H 4, 2) 178.70 0.000112 0.63 179.33 + 15. L(C 0,H 6,N 3,H 4, 1) 178.25 0.000031 -0.86 177.39 + 16. I(H 4,H 6,H 5,N 3) 24.64 0.001976 -0.22 24.41 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 22 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.900398 0.368295 -0.154217 + C -1.659374 1.061695 -0.802948 + H -2.316718 1.679371 -1.368028 + N 1.202320 -1.680472 1.472485 + H 1.951379 -2.218267 1.043027 + H 1.534832 -1.569390 2.457548 + H -0.246242 -0.280476 0.393232 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.701505 0.695976 -0.291429 + 1 C 6.0000 0 12.011 -3.135762 2.006312 -1.517351 + 2 H 1.0000 0 1.008 -4.377963 3.173552 -2.585198 + 3 N 7.0000 0 14.007 2.272056 -3.175633 2.782594 + 4 H 1.0000 0 1.008 3.687571 -4.191918 1.971036 + 5 H 1.0000 0 1.008 2.900412 -2.965717 4.644093 + 6 H 1.0000 0 1.008 -0.465330 -0.530023 0.743100 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.215606121320 0.00000000 0.00000000 + H 2 1 0 1.064397585632 179.29453183 0.00000000 + N 1 2 3 3.356342194059 176.37299085 228.40231524 + H 4 1 2 1.017224707718 125.41068094 34.97909704 + H 4 1 2 1.045587048881 126.22752674 183.74768913 + H 1 2 3 1.071692335077 177.47705653 201.61549734 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.297162656012 0.00000000 0.00000000 + H 2 1 0 2.011419934451 179.29453183 0.00000000 + N 1 2 3 6.342567558496 176.37299085 228.40231524 + H 4 1 2 1.922276114245 125.41068094 34.97909704 + H 4 1 2 1.975873171561 126.22752674 183.74768913 + H 1 2 3 2.025205013118 177.47705653 201.61549734 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1341 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4330 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 371 shell pairs + la=1 lb=1: 138 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.132561882153 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 1.020e-04 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4344383692 0.000000000000 0.00396182 0.00008212 0.0310955 0.7000 + 1 -132.4350819076 -0.000643538377 0.00351147 0.00006910 0.0238089 0.7000 + ***Turning on DIIS*** + 2 -132.4355517366 -0.000469829037 0.00850101 0.00016670 0.0180563 0.0000 + 3 -132.4367357444 -0.001184007823 0.00111044 0.00002974 0.0035010 0.0000 + 4 -132.4367197864 0.000015957975 0.00048044 0.00001637 0.0015998 0.0000 + 5 -132.4376744880 -0.000954701572 0.00063522 0.00001679 0.0006109 0.0000 + 6 -132.4367924828 0.000882005181 0.00036562 0.00000535 0.0002558 0.0000 + 7 -132.4367613112 0.000031171676 0.00009214 0.00000176 0.0001435 0.0000 + 8 -132.4369005603 -0.000139249151 0.00006664 0.00000173 0.0000966 0.0000 + 9 -132.4367392977 0.000161262584 0.00006605 0.00000169 0.0000745 0.0000 + 10 -132.4368130457 -0.000073747976 0.00005863 0.00000150 0.0000613 0.0000 + 11 -132.4368119904 0.000001055271 0.00004233 0.00000102 0.0000441 0.0000 + 12 -132.4368137965 -0.000001806034 0.00003093 0.00000081 0.0000273 0.0000 + 13 -132.4368162866 -0.000002490117 0.00001391 0.00000045 0.0000114 0.0000 + 14 -132.4368189331 -0.000002646492 0.00000318 0.00000012 0.0000024 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + +Total Energy : -132.43681931 Eh -3603.78907 eV + Last Energy change ... -3.7794e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.6226e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759452 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009452 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.578951 a.u. -423.925 eV + 1( 2) : -11.225121 a.u. -305.451 eV + 2( 2) : -11.221523 a.u. -305.353 eV + 3( 2) : -1.053077 a.u. -28.656 eV + 4( 2) : -1.006038 a.u. -27.376 eV + 5( 2) : -0.746329 a.u. -20.309 eV + 6( 2) : -0.658309 a.u. -17.914 eV + 7( 2) : -0.631818 a.u. -17.193 eV + 8( 2) : -0.479981 a.u. -13.061 eV + 9( 2) : -0.388437 a.u. -10.570 eV + 10( 2) : -0.388394 a.u. -10.569 eV + 11( 1) : -0.185286 a.u. -5.042 eV alpha= -14.466 beta= 4.382 + 12( 0) : 0.126140 a.u. 3.432 eV + 13( 0) : 0.168302 a.u. 4.580 eV + 14( 0) : 0.188637 a.u. 5.133 eV + 15( 0) : 0.191156 a.u. 5.202 eV + 16( 0) : 0.197980 a.u. 5.387 eV + 17( 0) : 0.261283 a.u. 7.110 eV + 18( 0) : 0.344628 a.u. 9.378 eV + 19( 0) : 0.409097 a.u. 11.132 eV + 20( 0) : 0.428122 a.u. 11.650 eV + 21( 0) : 0.446924 a.u. 12.161 eV + 22( 0) : 0.478818 a.u. 13.029 eV + 23( 0) : 0.540364 a.u. 14.704 eV + 24( 0) : 0.557805 a.u. 15.179 eV + 25( 0) : 0.565982 a.u. 15.401 eV + 26( 0) : 0.603921 a.u. 16.434 eV + 27( 0) : 0.625139 a.u. 17.011 eV + 28( 0) : 0.636930 a.u. 17.332 eV + 29( 0) : 0.670443 a.u. 18.244 eV + 30( 0) : 0.696787 a.u. 18.961 eV + 31( 0) : 0.789035 a.u. 21.471 eV + 32( 0) : 0.789437 a.u. 21.482 eV + 33( 0) : 0.795693 a.u. 21.652 eV + 34( 0) : 0.800347 a.u. 21.779 eV + 35( 0) : 0.801164 a.u. 21.801 eV + 36( 0) : 0.837365 a.u. 22.786 eV + 37( 0) : 0.850073 a.u. 23.132 eV + 38( 0) : 0.893258 a.u. 24.307 eV + 39( 0) : 0.951094 a.u. 25.881 eV + 40( 0) : 1.041745 a.u. 28.347 eV + 41( 0) : 1.079767 a.u. 29.382 eV + 42( 0) : 1.095631 a.u. 29.814 eV + 43( 0) : 1.111350 a.u. 30.241 eV + 44( 0) : 1.111866 a.u. 30.255 eV + 45( 0) : 1.142789 a.u. 31.097 eV + 46( 0) : 1.174508 a.u. 31.960 eV + 47( 0) : 1.356358 a.u. 36.908 eV + 48( 0) : 1.397734 a.u. 38.034 eV + 49( 0) : 1.425253 a.u. 38.783 eV + 50( 0) : 1.477303 a.u. 40.199 eV + 51( 0) : 1.490063 a.u. 40.547 eV + 52( 0) : 1.501571 a.u. 40.860 eV + 53( 0) : 1.552742 a.u. 42.252 eV + 54( 0) : 1.628550 a.u. 44.315 eV + 55( 0) : 1.677105 a.u. 45.636 eV + 56( 0) : 1.720922 a.u. 46.829 eV + 57( 0) : 1.740043 a.u. 47.349 eV + 58( 0) : 1.806595 a.u. 49.160 eV + 59( 0) : 1.848484 a.u. 50.300 eV + 60( 0) : 1.969163 a.u. 53.584 eV + 61( 0) : 2.076461 a.u. 56.503 eV + 62( 0) : 2.344382 a.u. 63.794 eV + 63( 0) : 2.349432 a.u. 63.931 eV + 64( 0) : 2.513816 a.u. 68.404 eV + 65( 0) : 2.566439 a.u. 69.836 eV + 66( 0) : 2.655926 a.u. 72.271 eV + 67( 0) : 2.719058 a.u. 73.989 eV + 68( 0) : 2.725799 a.u. 74.173 eV + 69( 0) : 2.726531 a.u. 74.193 eV + 70( 0) : 2.790768 a.u. 75.941 eV + 71( 0) : 2.793805 a.u. 76.023 eV + 72( 0) : 2.840143 a.u. 77.284 eV + 73( 0) : 2.840143 a.u. 77.284 eV + 74( 0) : 3.035380 a.u. 82.597 eV + 75( 0) : 3.040130 a.u. 82.726 eV + 76( 0) : 3.173286 a.u. 86.350 eV + 77( 0) : 3.176851 a.u. 86.447 eV + 78( 0) : 3.225119 a.u. 87.760 eV + 79( 0) : 3.232705 a.u. 87.966 eV + 80( 0) : 3.235647 a.u. 88.046 eV + 81( 0) : 3.242180 a.u. 88.224 eV + 82( 0) : 3.242572 a.u. 88.235 eV + 83( 0) : 3.252809 a.u. 88.513 eV + 84( 0) : 3.252862 a.u. 88.515 eV + 85( 0) : 3.278832 a.u. 89.222 eV + 86( 0) : 3.298037 a.u. 89.744 eV + 87( 0) : 3.317387 a.u. 90.271 eV + 88( 0) : 3.317432 a.u. 90.272 eV + 89( 0) : 3.433154 a.u. 93.421 eV + 90( 0) : 3.439377 a.u. 93.590 eV + 91( 0) : 3.474820 a.u. 94.555 eV + 92( 0) : 3.477060 a.u. 94.616 eV + 93( 0) : 3.497829 a.u. 95.181 eV + 94( 0) : 3.500101 a.u. 95.243 eV + 95( 0) : 3.528624 a.u. 96.019 eV + 96( 0) : 3.632165 a.u. 98.836 eV + 97( 0) : 3.670688 a.u. 99.884 eV + 98( 0) : 3.746484 a.u. 101.947 eV + 99( 0) : 3.765870 a.u. 102.475 eV + 100( 0) : 3.777285 a.u. 102.785 eV + 101( 0) : 3.888285 a.u. 105.806 eV + 102( 0) : 3.920165 a.u. 106.673 eV + 103( 0) : 3.920393 a.u. 106.679 eV + 104( 0) : 3.983600 a.u. 108.399 eV + 105( 0) : 4.052843 a.u. 110.283 eV + 106( 0) : 4.103075 a.u. 111.650 eV + 107( 0) : 4.144717 a.u. 112.783 eV + 108( 0) : 4.173867 a.u. 113.577 eV + 109( 0) : 4.184842 a.u. 113.875 eV + 110( 0) : 4.239084 a.u. 115.351 eV + 111( 0) : 4.300054 a.u. 117.010 eV + 112( 0) : 4.334102 a.u. 117.937 eV + 113( 0) : 4.362818 a.u. 118.718 eV + 114( 0) : 4.463070 a.u. 121.446 eV + 115( 0) : 4.510708 a.u. 122.743 eV + 116( 0) : 4.513366 a.u. 122.815 eV + 117( 0) : 4.515233 a.u. 122.866 eV + 118( 0) : 4.592339 a.u. 124.964 eV + 119( 0) : 4.607431 a.u. 125.375 eV + 120( 0) : 4.819304 a.u. 131.140 eV + 121( 0) : 4.908937 a.u. 133.579 eV + 122( 0) : 4.911105 a.u. 133.638 eV + 123( 0) : 4.944450 a.u. 134.545 eV + 124( 0) : 5.016231 a.u. 136.499 eV + 125( 0) : 5.019715 a.u. 136.593 eV + 126( 0) : 5.140711 a.u. 139.886 eV + 127( 0) : 5.374816 a.u. 146.256 eV + 128( 0) : 5.616391 a.u. 152.830 eV + 129( 0) : 5.763907 a.u. 156.844 eV + 130( 0) : 5.786320 a.u. 157.454 eV + 131( 0) : 5.803871 a.u. 157.931 eV + 132( 0) : 5.806396 a.u. 158.000 eV + 133( 0) : 5.836397 a.u. 158.816 eV + 134( 0) : 6.001237 a.u. 163.302 eV + 135( 0) : 6.137658 a.u. 167.014 eV + 136( 0) : 6.188498 a.u. 168.398 eV + 137( 0) : 6.243251 a.u. 169.887 eV + 138( 0) : 6.335323 a.u. 172.393 eV + 139( 0) : 6.345505 a.u. 172.670 eV + 140( 0) : 6.419477 a.u. 174.683 eV + 141( 0) : 6.860674 a.u. 186.688 eV + 142( 0) : 7.138519 a.u. 194.249 eV + 143( 0) : 9.790173 a.u. 266.404 eV + 144( 0) : 11.660690 a.u. 317.303 eV + 145( 0) : 16.645005 a.u. 452.934 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.251 sec +Reference energy ... -132.431834413 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 132091 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 14.245 sec +AO-integral generation ... 0.248 sec +Half transformation ... 2.210 sec +K-integral sorting ... 3.416 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 367579 b 0 skpd 0.043 s ( 0.000 ms/b) +: 488336 b 0 skpd 0.049 s ( 0.000 ms/b) +: 282651 b 0 skpd 0.042 s ( 0.000 ms/b) +: 87582 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176491 b 0 skpd 0.032 s ( 0.000 ms/b) +: 195069 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59715 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62369 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33175 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7962 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.658 sec +AO-integral generation ... 0.294 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.280 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.125 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064525755 +EMP2(bb)= -0.048757822 +EMP2(ab)= -0.386865955 +EMP2(a) = -0.001623375 +EMP2(b) = -0.001583313 + +Initial guess performed in 0.042 sec +E(0) ... -132.431834413 +E(MP2) ... -0.503356219 +Initial E(tot) ... -132.935190632 + ... 0.171862054 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935238157 -0.503403744 -0.000047524 0.022066263 5.29 0.027487566 + *** Turning on DIIS *** + 1 -132.945654994 -0.513820582 -0.010416838 0.008139952 2.81 0.045740193 + 2 -132.958988422 -0.527154009 -0.013333428 0.003970796 2.87 0.050861006 + 3 -132.962412298 -0.530577885 -0.003423876 0.002045242 2.86 0.055527941 + 4 -132.963369830 -0.531535417 -0.000957532 0.000602683 2.88 0.057211723 + 5 -132.963507932 -0.531673520 -0.000138103 0.000185651 2.88 0.057516809 + 6 -132.963535105 -0.531700692 -0.000027172 0.000074944 2.87 0.057502213 + 7 -132.963536750 -0.531702338 -0.000001646 0.000038405 2.90 0.057465288 + 8 -132.963535881 -0.531701469 0.000000869 0.000022160 2.90 0.057447837 + 9 -132.963535500 -0.531701087 0.000000382 0.000018286 2.86 0.057441531 + 10 -132.963535381 -0.531700968 0.000000119 0.000014879 2.88 0.057440420 + 11 -132.963535316 -0.531700903 0.000000065 0.000012101 2.94 0.057441239 + 12 -132.963535412 -0.531701000 -0.000000097 0.000008799 2.90 0.057442186 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.431834413 +E(CORR) ... -0.531701000 +E(TOT) ... -132.963535412 +Singles norm **1/2 ... 0.057442186 ( 0.031518006, 0.025924179) +T1 diagnostic ... 0.013931776 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083842 + 10a-> 14a 9b-> 14b 0.075302 + 11a-> 15a 9b-> 14b 0.050000 + 10a-> 14a 10b-> 15b 0.048375 + 10a-> 26a 9b-> 14b 0.039797 + 10a-> 14a 9b-> 26b 0.038386 + 11a-> 15a 10b-> 25b 0.035470 + 10b-> 15b 9b-> 14b 0.031245 + 10b-> 14b 9b-> 15b 0.031245 + 11a-> 14a 10a-> 15a 0.030417 + 11a-> 15a 10a-> 14a 0.030417 + 11a-> 25a 10b-> 15b 0.029172 + 11a-> 27a 10b-> 15b 0.028212 + 10a-> 16a 9b-> 14b 0.028046 + 11a-> 15a 10b-> 24b 0.026282 + 11a-> 15a 9b-> 26b 0.026217 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022769838 + alpha-alpha-alpha ... -0.000528683 ( 2.3%) + alpha-alpha-beta ... -0.011642307 ( 51.1%) + alpha-beta -beta ... -0.010229072 ( 44.9%) + beta -beta -beta ... -0.000369777 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022769838 + +Final correlation energy ... -0.554470838 +E(CCSD) ... -132.963535412 +E(CCSD(T)) ... -132.986305251 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.205675651 sqrt= 1.098032628 +W(HF) = 0.829410463 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 63.508 sec + +Fock Matrix Formation ... 0.251 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.669 sec ( 2.6%) +State Vector Update ... 0.111 sec ( 0.2%) +Sigma-vector construction ... 38.037 sec ( 59.9%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.125 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.346 sec ( 3.5% of sigma) + (4-ext) ... 26.377 sec ( 69.3% of sigma) + ... 1.423 sec ( 3.7% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.013 sec ( 0.0% of sigma) + (1-ext) ... 0.110 sec ( 0.3% of sigma) + Fock-dressing ... 2.423 sec ( 6.4% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.066 sec ( 13.3% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.573 sec ( 11.9% of ALL) + I/O of integral and amplitudes ... 1.198 sec ( 15.8% of (T)) + External N**7 contributions ... 4.336 sec ( 57.3% of (T)) + Internal N**7 contributions ... 0.394 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.579 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986305250884 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.005018029 -0.002764655 0.004764061 + 2 C : -0.005332057 0.003898210 -0.004386724 + 3 H : -0.000331277 0.000248184 -0.000515931 + 4 N : -0.000263911 -0.006659535 -0.016664841 + 5 H : -0.005102712 0.004412028 0.003111458 + 6 H : 0.004935034 0.001971186 0.013446580 + 7 H : 0.001076894 -0.001105416 0.000245398 + +Norm of the cartesian gradient ... 0.026601528 +RMS gradient ... 0.005804929 +MAX gradient ... 0.016664841 + +------- +TIMINGS +------- + +Total numerical gradient time ... 940.707 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986305251 Eh +Current gradient norm .... 0.026601528 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.864073318 +Lowest eigenvalues of augmented Hessian: + -0.005794968 0.000046324 0.003890144 0.006185941 0.007452901 +Length of the computed step .... 0.582550069 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.005795 + iter: 1 x= -0.009759 g= 62.905286 f(x)= 0.249365 + iter: 2 x= -0.014012 g= 22.901180 f(x)= 0.097403 + iter: 3 x= -0.016904 g= 10.625657 f(x)= 0.030730 + iter: 4 x= -0.017713 g= 7.038708 f(x)= 0.005689 + iter: 5 x= -0.017758 g= 6.346951 f(x)= 0.000286 + iter: 6 x= -0.017758 g= 6.311228 f(x)= 0.000001 + iter: 7 x= -0.017758 g= 6.311127 f(x)= 0.000000 + iter: 8 x= -0.017758 g= 6.311127 f(x)= 0.000000 +The output lambda is .... -0.017758 (8 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0750000000 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.1215311945 RMS(Int)= 0.0704578277 + Iter 1: RMS(Cart)= 0.0196860210 RMS(Int)= 0.0125231168 + Iter 2: RMS(Cart)= 0.0070257987 RMS(Int)= 0.0046256846 + Iter 3: RMS(Cart)= 0.0027486492 RMS(Int)= 0.0017622561 + Iter 4: RMS(Cart)= 0.0010860619 RMS(Int)= 0.0006886463 + Iter 5: RMS(Cart)= 0.0004396976 RMS(Int)= 0.0002787625 + Iter 6: RMS(Cart)= 0.0001851644 RMS(Int)= 0.0001209900 + Iter 7: RMS(Cart)= 0.0000815628 RMS(Int)= 0.0000569581 + Iter 8: RMS(Cart)= 0.0000374174 RMS(Int)= 0.0000284617 + Iter 9: RMS(Cart)= 0.0000177067 RMS(Int)= 0.0000146513 + Iter 10: RMS(Cart)= 0.0000085589 RMS(Int)= 0.0000076159 + Iter 11: RMS(Cart)= 0.0000041937 RMS(Int)= 0.0000039597 + Iter 12: RMS(Cart)= 0.0000020723 RMS(Int)= 0.0000020520 + Iter 13: RMS(Cart)= 0.0000010294 RMS(Int)= 0.0000010590 + Iter 14: RMS(Cart)= 0.0000005131 RMS(Int)= 0.0000005444 + Iter 15: RMS(Cart)= 0.0000002563 RMS(Int)= 0.0000002790 + Iter 16: RMS(Cart)= 0.0000001282 RMS(Int)= 0.0000001425 + Iter 17: RMS(Cart)= 0.0000000642 RMS(Int)= 0.0000000727 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0059859525 0.0000050000 NO + RMS gradient 0.0046225245 0.0001000000 NO + MAX gradient 0.0144524893 0.0003000000 NO + RMS step 0.0750000000 0.0020000000 NO + MAX step 0.1726982801 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0914 Max(Angles) 8.76 + Max(Dihed) 0.00 Max(Improp) 0.30 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2156 0.008518 -0.0199 1.1957 + 2. B(H 2,C 1) 1.0644 0.000623 0.0024 1.0668 + 3. B(H 4,N 3) 1.0172 -0.007408 0.0914 1.1086 + 4. B(H 5,N 3) 1.0456 0.014452 -0.0746 0.9710 + 5. B(H 6,N 3) 2.2854 -0.000155 -0.0046 2.2808 + 6. B(H 6,C 0) 1.0717 0.001301 -0.0042 1.0675 + 7. L(C 1,C 0,H 6, 2) 179.40 -0.000737 5.98 185.38 + 8. L(C 1,C 0,H 6, 1) 182.35 0.001155 -2.73 179.62 + 9. L(C 0,C 1,H 2, 1) 180.80 -0.000168 -0.81 180.00 + 10. L(C 0,C 1,H 2, 2) 180.16 0.000253 1.50 181.66 + 11. A(H 4,N 3,H 6) 126.24 0.000041 -1.09 125.15 + 12. A(H 5,N 3,H 6) 125.55 -0.000455 1.39 126.94 + 13. A(H 4,N 3,H 5) 102.69 -0.000141 -0.25 102.45 + 14. L(C 0,H 6,N 3,H 4, 2) 179.33 0.000103 -0.97 178.36 + 15. L(C 0,H 6,N 3,H 4, 1) 177.39 -0.000008 8.76 186.15 + 16. I(H 4,H 6,H 5,N 3) 24.41 0.001126 0.30 24.71 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 23 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.865540 0.306466 -0.280413 + C -1.657709 1.065304 -0.756266 + H -2.356863 1.734977 -1.204361 + N 1.176575 -1.645640 1.509017 + H 1.997741 -2.284110 1.125528 + H 1.453181 -1.476190 2.424200 + H -0.181587 -0.340052 0.223394 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.635633 0.579138 -0.529904 + 1 C 6.0000 0 12.011 -3.132616 2.013133 -1.429135 + 2 H 1.0000 0 1.008 -4.453825 3.278631 -2.275913 + 3 N 7.0000 0 14.007 2.223404 -3.109810 2.851630 + 4 H 1.0000 0 1.008 3.775184 -4.316342 2.126939 + 5 H 1.0000 0 1.008 2.746113 -2.789595 4.581075 + 6 H 1.0000 0 1.008 -0.343149 -0.642605 0.422153 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.195743388490 0.00000000 0.00000000 + H 2 1 0 1.066802725770 178.61356816 0.00000000 + N 1 2 3 3.344101167126 171.09953990 179.77477838 + H 4 1 2 1.108612700555 127.11487410 187.23468988 + H 4 1 2 0.970970583984 125.20091354 337.07100190 + H 1 2 3 1.067519934590 175.27761806 176.02266201 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.259627530694 0.00000000 0.00000000 + H 2 1 0 2.015964990626 178.61356816 0.00000000 + N 1 2 3 6.319435369994 171.09953990 179.77477838 + H 4 1 2 2.094974392636 127.11487410 187.23468988 + H 4 1 2 1.834868487824 125.20091354 337.07100190 + H 1 2 3 2.017320318877 175.27761806 176.02266201 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1343 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4338 + la=0 lb=0: 280 shell pairs + la=1 lb=0: 373 shell pairs + la=1 lb=1: 137 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.479294847994 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.826e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4130803296 0.000000000000 0.00286203 0.00012644 0.0637152 0.7000 + 1 -132.4172098874 -0.004129557816 0.00241508 0.00010383 0.0514251 0.7000 + ***Turning on DIIS*** + 2 -132.4205850990 -0.003375211580 0.00622030 0.00026615 0.0406255 0.0000 + 3 -132.4245727744 -0.003987675431 0.00206500 0.00008950 0.0121503 0.0000 + 4 -132.4351156533 -0.010542878881 0.00114488 0.00004740 0.0040591 0.0000 + 5 -132.4313098073 0.003805845929 0.00081620 0.00002883 0.0021201 0.0000 + 6 -132.4316269708 -0.000317163498 0.00043028 0.00001475 0.0011691 0.0000 + 7 -132.4316147471 0.000012223740 0.00032169 0.00001152 0.0007187 0.0000 + 8 -132.4313641422 0.000250604857 0.00019247 0.00000477 0.0004186 0.0000 + 9 -132.4314834504 -0.000119308181 0.00012377 0.00000270 0.0002413 0.0000 + 10 -132.4314506792 0.000032771236 0.00009128 0.00000200 0.0001448 0.0000 + 11 -132.4314553069 -0.000004627758 0.00007605 0.00000180 0.0000882 0.0000 + 12 -132.4314439107 0.000011396262 0.00009233 0.00000225 0.0000556 0.0000 + 13 -132.4314502890 -0.000006378314 0.00006006 0.00000148 0.0000236 0.0000 + 14 -132.4314674384 -0.000017149396 0.00001132 0.00000033 0.0000056 0.0000 + 15 -132.4314703238 -0.000002885402 0.00000292 0.00000011 0.0000022 0.0000 + 16 -132.4314700679 0.000000255914 0.00000309 0.00000010 0.0000014 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + +Total Energy : -132.43147052 Eh -3603.64352 eV + Last Energy change ... -4.5337e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9635e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.760104 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.010104 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.579867 a.u. -423.950 eV + 1( 2) : -11.218713 a.u. -305.277 eV + 2( 2) : -11.214381 a.u. -305.159 eV + 3( 2) : -1.053162 a.u. -28.658 eV + 4( 2) : -1.011705 a.u. -27.530 eV + 5( 2) : -0.743339 a.u. -20.227 eV + 6( 2) : -0.658899 a.u. -17.930 eV + 7( 2) : -0.626751 a.u. -17.055 eV + 8( 2) : -0.478808 a.u. -13.029 eV + 9( 2) : -0.392822 a.u. -10.689 eV + 10( 2) : -0.392764 a.u. -10.688 eV + 11( 1) : -0.185115 a.u. -5.037 eV alpha= -14.473 beta= 4.398 + 12( 0) : 0.124513 a.u. 3.388 eV + 13( 0) : 0.169198 a.u. 4.604 eV + 14( 0) : 0.191590 a.u. 5.213 eV + 15( 0) : 0.196372 a.u. 5.344 eV + 16( 0) : 0.198243 a.u. 5.394 eV + 17( 0) : 0.261644 a.u. 7.120 eV + 18( 0) : 0.343629 a.u. 9.351 eV + 19( 0) : 0.411658 a.u. 11.202 eV + 20( 0) : 0.431183 a.u. 11.733 eV + 21( 0) : 0.445282 a.u. 12.117 eV + 22( 0) : 0.474607 a.u. 12.915 eV + 23( 0) : 0.541777 a.u. 14.743 eV + 24( 0) : 0.554338 a.u. 15.084 eV + 25( 0) : 0.566165 a.u. 15.406 eV + 26( 0) : 0.603953 a.u. 16.434 eV + 27( 0) : 0.626993 a.u. 17.061 eV + 28( 0) : 0.642823 a.u. 17.492 eV + 29( 0) : 0.666609 a.u. 18.139 eV + 30( 0) : 0.702377 a.u. 19.113 eV + 31( 0) : 0.788576 a.u. 21.458 eV + 32( 0) : 0.789757 a.u. 21.490 eV + 33( 0) : 0.795019 a.u. 21.634 eV + 34( 0) : 0.797202 a.u. 21.693 eV + 35( 0) : 0.806776 a.u. 21.953 eV + 36( 0) : 0.836590 a.u. 22.765 eV + 37( 0) : 0.858404 a.u. 23.358 eV + 38( 0) : 0.893690 a.u. 24.319 eV + 39( 0) : 0.959305 a.u. 26.104 eV + 40( 0) : 1.037428 a.u. 28.230 eV + 41( 0) : 1.090379 a.u. 29.671 eV + 42( 0) : 1.099606 a.u. 29.922 eV + 43( 0) : 1.117543 a.u. 30.410 eV + 44( 0) : 1.118261 a.u. 30.429 eV + 45( 0) : 1.147942 a.u. 31.237 eV + 46( 0) : 1.174836 a.u. 31.969 eV + 47( 0) : 1.341338 a.u. 36.500 eV + 48( 0) : 1.365882 a.u. 37.168 eV + 49( 0) : 1.451237 a.u. 39.490 eV + 50( 0) : 1.471629 a.u. 40.045 eV + 51( 0) : 1.498882 a.u. 40.787 eV + 52( 0) : 1.520419 a.u. 41.373 eV + 53( 0) : 1.551558 a.u. 42.220 eV + 54( 0) : 1.627087 a.u. 44.275 eV + 55( 0) : 1.675210 a.u. 45.585 eV + 56( 0) : 1.732690 a.u. 47.149 eV + 57( 0) : 1.737451 a.u. 47.278 eV + 58( 0) : 1.793924 a.u. 48.815 eV + 59( 0) : 1.874837 a.u. 51.017 eV + 60( 0) : 1.974575 a.u. 53.731 eV + 61( 0) : 2.099486 a.u. 57.130 eV + 62( 0) : 2.340218 a.u. 63.681 eV + 63( 0) : 2.347346 a.u. 63.875 eV + 64( 0) : 2.522900 a.u. 68.652 eV + 65( 0) : 2.566280 a.u. 69.832 eV + 66( 0) : 2.661280 a.u. 72.417 eV + 67( 0) : 2.705409 a.u. 73.618 eV + 68( 0) : 2.728884 a.u. 74.257 eV + 69( 0) : 2.730475 a.u. 74.300 eV + 70( 0) : 2.819355 a.u. 76.719 eV + 71( 0) : 2.822137 a.u. 76.794 eV + 72( 0) : 2.836058 a.u. 77.173 eV + 73( 0) : 2.836058 a.u. 77.173 eV + 74( 0) : 3.041402 a.u. 82.761 eV + 75( 0) : 3.058453 a.u. 83.225 eV + 76( 0) : 3.167459 a.u. 86.191 eV + 77( 0) : 3.176195 a.u. 86.429 eV + 78( 0) : 3.213135 a.u. 87.434 eV + 79( 0) : 3.218698 a.u. 87.585 eV + 80( 0) : 3.236734 a.u. 88.076 eV + 81( 0) : 3.238957 a.u. 88.136 eV + 82( 0) : 3.240201 a.u. 88.170 eV + 83( 0) : 3.264024 a.u. 88.819 eV + 84( 0) : 3.264043 a.u. 88.819 eV + 85( 0) : 3.300692 a.u. 89.816 eV + 86( 0) : 3.306288 a.u. 89.969 eV + 87( 0) : 3.322259 a.u. 90.403 eV + 88( 0) : 3.322755 a.u. 90.417 eV + 89( 0) : 3.420939 a.u. 93.088 eV + 90( 0) : 3.442129 a.u. 93.665 eV + 91( 0) : 3.483358 a.u. 94.787 eV + 92( 0) : 3.487232 a.u. 94.892 eV + 93( 0) : 3.508097 a.u. 95.460 eV + 94( 0) : 3.527299 a.u. 95.983 eV + 95( 0) : 3.538242 a.u. 96.280 eV + 96( 0) : 3.615908 a.u. 98.394 eV + 97( 0) : 3.664727 a.u. 99.722 eV + 98( 0) : 3.732203 a.u. 101.558 eV + 99( 0) : 3.739858 a.u. 101.767 eV + 100( 0) : 3.776646 a.u. 102.768 eV + 101( 0) : 3.897876 a.u. 106.067 eV + 102( 0) : 3.932096 a.u. 106.998 eV + 103( 0) : 3.932144 a.u. 106.999 eV + 104( 0) : 3.994132 a.u. 108.686 eV + 105( 0) : 4.046268 a.u. 110.105 eV + 106( 0) : 4.085170 a.u. 111.163 eV + 107( 0) : 4.144371 a.u. 112.774 eV + 108( 0) : 4.162828 a.u. 113.276 eV + 109( 0) : 4.192286 a.u. 114.078 eV + 110( 0) : 4.235208 a.u. 115.246 eV + 111( 0) : 4.303453 a.u. 117.103 eV + 112( 0) : 4.345251 a.u. 118.240 eV + 113( 0) : 4.366617 a.u. 118.822 eV + 114( 0) : 4.485698 a.u. 122.062 eV + 115( 0) : 4.537319 a.u. 123.467 eV + 116( 0) : 4.537500 a.u. 123.472 eV + 117( 0) : 4.560307 a.u. 124.092 eV + 118( 0) : 4.580805 a.u. 124.650 eV + 119( 0) : 4.623367 a.u. 125.808 eV + 120( 0) : 4.823642 a.u. 131.258 eV + 121( 0) : 4.942070 a.u. 134.481 eV + 122( 0) : 4.944439 a.u. 134.545 eV + 123( 0) : 4.951066 a.u. 134.725 eV + 124( 0) : 5.008746 a.u. 136.295 eV + 125( 0) : 5.015173 a.u. 136.470 eV + 126( 0) : 5.138313 a.u. 139.821 eV + 127( 0) : 5.362583 a.u. 145.923 eV + 128( 0) : 5.598754 a.u. 152.350 eV + 129( 0) : 5.631913 a.u. 153.252 eV + 130( 0) : 5.749588 a.u. 156.454 eV + 131( 0) : 5.774560 a.u. 157.134 eV + 132( 0) : 5.846382 a.u. 159.088 eV + 133( 0) : 5.847009 a.u. 159.105 eV + 134( 0) : 6.130249 a.u. 166.813 eV + 135( 0) : 6.157244 a.u. 167.547 eV + 136( 0) : 6.219499 a.u. 169.241 eV + 137( 0) : 6.305109 a.u. 171.571 eV + 138( 0) : 6.331887 a.u. 172.299 eV + 139( 0) : 6.353923 a.u. 172.899 eV + 140( 0) : 6.439541 a.u. 175.229 eV + 141( 0) : 6.953934 a.u. 189.226 eV + 142( 0) : 7.108935 a.u. 193.444 eV + 143( 0) : 9.814181 a.u. 267.057 eV + 144( 0) : 11.589878 a.u. 315.377 eV + 145( 0) : 17.103518 a.u. 465.410 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.252 sec +Reference energy ... -132.426438584 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 132948 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 18.619 sec +AO-integral generation ... 0.248 sec +Half transformation ... 2.468 sec +K-integral sorting ... 4.045 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 368687 b 0 skpd 0.448 s ( 0.001 ms/b) +: 489808 b 0 skpd 0.054 s ( 0.000 ms/b) +: 284834 b 0 skpd 0.040 s ( 0.000 ms/b) +: 89177 b 0 skpd 0.034 s ( 0.000 ms/b) +: 179685 b 0 skpd 0.033 s ( 0.000 ms/b) +: 195657 b 0 skpd 0.051 s ( 0.000 ms/b) +: 59895 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62557 b 0 skpd 0.028 s ( 0.000 ms/b) +: 33275 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7986 b 0 skpd 0.024 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.892 sec +AO-integral generation ... 0.708 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.100 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.086 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.129 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064178147 +EMP2(bb)= -0.048417924 +EMP2(ab)= -0.385400095 +EMP2(a) = -0.001627463 +EMP2(b) = -0.001585552 + +Initial guess performed in 0.042 sec +E(0) ... -132.426438584 +E(MP2) ... -0.501209181 +Initial E(tot) ... -132.927647765 + ... 0.169369844 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.927695692 -0.501257109 -0.000047928 0.021204269 6.15 0.027554220 + *** Turning on DIIS *** + 1 -132.939162479 -0.512723896 -0.011466787 0.007471010 2.80 0.045019042 + 2 -132.952345238 -0.525906655 -0.013182759 0.003622155 2.85 0.050235194 + 3 -132.955705199 -0.529266615 -0.003359961 0.001822342 2.84 0.054755146 + 4 -132.956621465 -0.530182881 -0.000916266 0.000519034 2.85 0.056397581 + 5 -132.956749959 -0.530311375 -0.000128494 0.000201753 2.90 0.056705886 + 6 -132.956775176 -0.530336592 -0.000025217 0.000100793 2.91 0.056700609 + 7 -132.956776578 -0.530337995 -0.000001403 0.000054736 2.94 0.056665585 + 8 -132.956775557 -0.530336973 0.000001022 0.000027127 2.91 0.056648005 + 9 -132.956775184 -0.530336600 0.000000373 0.000015988 2.91 0.056641853 + 10 -132.956775102 -0.530336518 0.000000082 0.000013121 2.90 0.056641025 + 11 -132.956775089 -0.530336506 0.000000013 0.000010918 2.91 0.056641661 + 12 -132.956775205 -0.530336621 -0.000000116 0.000008358 2.92 0.056642252 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.426438584 +E(CORR) ... -0.530336621 +E(TOT) ... -132.956775205 +Singles norm **1/2 ... 0.056642252 ( 0.031237552, 0.025404700) +T1 diagnostic ... 0.013737764 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.076861 + 10a-> 14a 9b-> 14b 0.056483 + 11a-> 15a 9b-> 14b 0.042621 + 10a-> 16a 9b-> 14b 0.041591 + 11a-> 15a 10b-> 25b 0.039811 + 10a-> 14a 10b-> 15b 0.038004 + 10a-> 26a 9b-> 14b 0.034007 + 10a-> 14a 9b-> 26b 0.029695 + 11a-> 25a 10b-> 15b 0.029105 + 10b-> 14b 9b-> 15b 0.028723 + 10b-> 15b 9b-> 14b 0.028723 + 10a-> 16a 10b-> 15b 0.027902 + 11a-> 27a 10b-> 15b 0.027670 + 10a-> 14a 9b-> 16b 0.025211 + 11a-> 14a 10a-> 15a 0.025210 + 11a-> 15a 10a-> 14a 0.025210 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022360748 + alpha-alpha-alpha ... -0.000523462 ( 2.3%) + alpha-alpha-beta ... -0.011448874 ( 51.2%) + alpha-beta -beta ... -0.010023577 ( 44.8%) + beta -beta -beta ... -0.000364836 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022360748 + +Final correlation energy ... -0.552697370 +E(CCSD) ... -132.956775205 +E(CCSD(T)) ... -132.979135953 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.203568207 sqrt= 1.097072562 +W(HF) = 0.830862758 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 69.134 sec + +Fock Matrix Formation ... 0.252 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.643 sec ( 2.4%) +State Vector Update ... 0.102 sec ( 0.1%) +Sigma-vector construction ... 39.051 sec ( 56.5%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.035 sec ( 0.1% of sigma) + (0-ext) ... 0.121 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.342 sec ( 3.4% of sigma) + (4-ext) ... 27.288 sec ( 69.9% of sigma) + ... 1.493 sec ( 3.8% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.108 sec ( 0.3% of sigma) + Fock-dressing ... 2.517 sec ( 6.4% of sigma) + (ik|jl)-dressing ... 0.140 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.059 sec ( 13.0% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.627 sec ( 11.0% of ALL) + I/O of integral and amplitudes ... 1.207 sec ( 15.8% of (T)) + External N**7 contributions ... 4.346 sec ( 57.0% of (T)) + Internal N**7 contributions ... 0.424 sec ( 5.6% of (T)) + N**6 triples energy contributions ... 1.579 sec ( 20.7% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.979135953205 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.019416172 0.017676331 -0.015196247 + 2 C : 0.022348721 -0.021513614 0.015273269 + 3 H : -0.001761276 0.001855428 -0.000969034 + 4 N : -0.023226702 0.037160870 0.067955662 + 5 H : 0.037483433 -0.028623723 -0.017823711 + 6 H : -0.014961471 -0.008605475 -0.050147026 + 7 H : -0.000466534 0.002050182 0.000907089 + +Norm of the cartesian gradient ... 0.118413189 +RMS gradient ... 0.025839876 +MAX gradient ... 0.067955662 + +------- +TIMINGS +------- + +Total numerical gradient time ... 938.935 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.979135953 Eh +Current gradient norm .... 0.118413189 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.979908543 +Lowest eigenvalues of augmented Hessian: + -0.014043341 0.000039252 0.003778888 0.006232950 0.007624772 +Length of the computed step .... 0.203536705 +The final length of the internal step .... 0.203536705 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0508841761 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0675209356 RMS(Int)= 0.0488200077 + Iter 1: RMS(Cart)= 0.0086126541 RMS(Int)= 0.0050319887 + Iter 2: RMS(Cart)= 0.0037124844 RMS(Int)= 0.0021502428 + Iter 3: RMS(Cart)= 0.0016478158 RMS(Int)= 0.0010273724 + Iter 4: RMS(Cart)= 0.0007400279 RMS(Int)= 0.0004931937 + Iter 5: RMS(Cart)= 0.0003341863 RMS(Int)= 0.0002375434 + Iter 6: RMS(Cart)= 0.0001514760 RMS(Int)= 0.0001148747 + Iter 7: RMS(Cart)= 0.0000688161 RMS(Int)= 0.0000558826 + Iter 8: RMS(Cart)= 0.0000312878 RMS(Int)= 0.0000274272 + Iter 9: RMS(Cart)= 0.0000142193 RMS(Int)= 0.0000136354 + Iter 10: RMS(Cart)= 0.0000064570 RMS(Int)= 0.0000068994 + Iter 11: RMS(Cart)= 0.0000029343 RMS(Int)= 0.0000035702 + Iter 12: RMS(Cart)= 0.0000013420 RMS(Int)= 0.0000018961 + Iter 13: RMS(Cart)= 0.0000006258 RMS(Int)= 0.0000010348 + Iter 14: RMS(Cart)= 0.0000003046 RMS(Int)= 0.0000005793 + Iter 15: RMS(Cart)= 0.0000001586 RMS(Int)= 0.0000003314 + Iter 16: RMS(Cart)= 0.0000000892 RMS(Int)= 0.0000001928 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0071692977 0.0000050000 NO + RMS gradient 0.0199772711 0.0001000000 NO + MAX gradient 0.0530438435 0.0003000000 NO + RMS step 0.0508841761 0.0020000000 NO + MAX step 0.1408757516 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0745 Max(Angles) 3.57 + Max(Dihed) 0.00 Max(Improp) 0.67 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.1957 -0.031803 0.0158 1.2116 + 2. B(H 2,C 1) 1.0668 0.002728 -0.0054 1.0614 + 3. B(H 4,N 3) 1.1086 0.050423 -0.0745 1.0341 + 4. B(H 5,N 3) 0.9710 -0.053044 0.0573 1.0283 + 5. B(H 6,N 3) 2.2808 -0.000390 0.0042 2.2850 + 6. B(H 6,C 0) 1.0675 -0.001528 0.0027 1.0702 + 7. L(C 1,C 0,H 6, 2) 185.38 0.002201 -3.19 182.20 + 8. L(C 1,C 0,H 6, 1) 179.62 -0.000986 1.78 181.40 + 9. L(C 0,C 1,H 2, 1) 180.00 0.000221 0.90 180.90 + 10. L(C 0,C 1,H 2, 2) 181.66 -0.000236 -0.38 181.28 + 11. A(H 4,N 3,H 6) 125.15 -0.000316 -0.58 124.57 + 12. A(H 5,N 3,H 6) 126.94 -0.000532 0.96 127.91 + 13. A(H 4,N 3,H 5) 102.45 0.000335 0.05 102.50 + 14. L(C 0,H 6,N 3,H 4, 2) 178.36 0.000094 -0.12 178.24 + 15. L(C 0,H 6,N 3,H 4, 1) 186.15 0.000611 -3.57 182.58 + 16. I(H 4,H 6,H 5,N 3) 24.71 0.001081 -0.67 24.04 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 24 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.878257 0.338551 -0.222101 + C -1.668153 1.065585 -0.783689 + H -2.345224 1.708673 -1.288270 + N 1.196785 -1.661967 1.493721 + H 1.949740 -2.238536 1.081513 + H 1.516033 -1.539478 2.463499 + H -0.205125 -0.312072 0.296427 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.659665 0.639768 -0.419710 + 1 C 6.0000 0 12.011 -3.152353 2.013664 -1.480957 + 2 H 1.0000 0 1.008 -4.431832 3.228923 -2.434478 + 3 N 7.0000 0 14.007 2.261596 -3.140662 2.822724 + 4 H 1.0000 0 1.008 3.684475 -4.230220 2.043763 + 5 H 1.0000 0 1.008 2.864887 -2.909193 4.655338 + 6 H 1.0000 0 1.008 -0.387630 -0.589731 0.560166 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211567640875 0.00000000 0.00000000 + H 2 1 0 1.061409040886 178.89447685 0.00000000 + N 1 2 3 3.354387449728 176.64406286 154.20724865 + H 4 1 2 1.034064465077 125.38478566 166.83201243 + H 4 1 2 1.028295163025 127.11526295 317.31001971 + H 1 2 3 1.070181264578 178.16027417 176.05537537 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.289531033974 0.00000000 0.00000000 + H 2 1 0 2.005772403342 178.89447685 0.00000000 + N 1 2 3 6.338873627048 176.64406286 154.20724865 + H 4 1 2 1.954098643815 125.38478566 166.83201243 + H 4 1 2 1.943196242953 127.11526295 317.31001971 + H 1 2 3 2.022349503706 178.16027417 176.05537537 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1340 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4329 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 138 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.216001613135 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.936e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4316176814 0.000000000000 0.00156538 0.00007262 0.0333780 0.7000 + 1 -132.4330112261 -0.001393544660 0.00130433 0.00006062 0.0260001 0.7000 + ***Turning on DIIS*** + 2 -132.4341398848 -0.001128658776 0.00364868 0.00015668 0.0199970 0.0000 + 3 -132.4395645587 -0.005424673884 0.00144568 0.00005282 0.0060359 0.0000 + 4 -132.4361709125 0.003393646223 0.00072013 0.00002834 0.0023727 0.0000 + 5 -132.4376263958 -0.001455483328 0.00048066 0.00001672 0.0014552 0.0000 + 6 -132.4377706452 -0.000144249414 0.00045198 0.00001241 0.0008428 0.0000 + 7 -132.4376196526 0.000150992669 0.00012394 0.00000392 0.0004076 0.0000 + 8 -132.4377343858 -0.000114733208 0.00007665 0.00000252 0.0002376 0.0000 + 9 -132.4377245777 0.000009808123 0.00006135 0.00000182 0.0001149 0.0000 + 10 -132.4377216861 0.000002891593 0.00003634 0.00000095 0.0000618 0.0000 + 11 -132.4377329211 -0.000011235035 0.00003597 0.00000088 0.0000572 0.0000 + 12 -132.4377116604 0.000021260673 0.00004888 0.00000120 0.0000439 0.0000 + 13 -132.4377241481 -0.000012487675 0.00003309 0.00000083 0.0000212 0.0000 + 14 -132.4377285530 -0.000004404935 0.00000741 0.00000020 0.0000042 0.0000 + 15 -132.4377277719 0.000000781156 0.00000124 0.00000004 0.0000018 0.0000 + 16 -132.4377307439 -0.000002972065 0.00000080 0.00000003 0.0000015 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + +Total Energy : -132.43772991 Eh -3603.81385 eV + Last Energy change ... 8.3162e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.9514e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759412 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009412 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.578928 a.u. -423.924 eV + 1( 2) : -11.223505 a.u. -305.407 eV + 2( 2) : -11.219840 a.u. -305.307 eV + 3( 2) : -1.053122 a.u. -28.657 eV + 4( 2) : -1.007186 a.u. -27.407 eV + 5( 2) : -0.746516 a.u. -20.314 eV + 6( 2) : -0.659041 a.u. -17.933 eV + 7( 2) : -0.631475 a.u. -17.183 eV + 8( 2) : -0.480304 a.u. -13.070 eV + 9( 2) : -0.389238 a.u. -10.592 eV + 10( 2) : -0.389191 a.u. -10.590 eV + 11( 1) : -0.185247 a.u. -5.041 eV alpha= -14.465 beta= 4.383 + 12( 0) : 0.126216 a.u. 3.435 eV + 13( 0) : 0.168591 a.u. 4.588 eV + 14( 0) : 0.189634 a.u. 5.160 eV + 15( 0) : 0.192311 a.u. 5.233 eV + 16( 0) : 0.198191 a.u. 5.393 eV + 17( 0) : 0.260867 a.u. 7.099 eV + 18( 0) : 0.344543 a.u. 9.376 eV + 19( 0) : 0.410982 a.u. 11.183 eV + 20( 0) : 0.428165 a.u. 11.651 eV + 21( 0) : 0.446736 a.u. 12.156 eV + 22( 0) : 0.478916 a.u. 13.032 eV + 23( 0) : 0.542674 a.u. 14.767 eV + 24( 0) : 0.556386 a.u. 15.140 eV + 25( 0) : 0.566839 a.u. 15.424 eV + 26( 0) : 0.604701 a.u. 16.455 eV + 27( 0) : 0.625726 a.u. 17.027 eV + 28( 0) : 0.636336 a.u. 17.316 eV + 29( 0) : 0.669181 a.u. 18.209 eV + 30( 0) : 0.696801 a.u. 18.961 eV + 31( 0) : 0.789487 a.u. 21.483 eV + 32( 0) : 0.789613 a.u. 21.486 eV + 33( 0) : 0.796777 a.u. 21.681 eV + 34( 0) : 0.801207 a.u. 21.802 eV + 35( 0) : 0.804713 a.u. 21.897 eV + 36( 0) : 0.837780 a.u. 22.797 eV + 37( 0) : 0.851733 a.u. 23.177 eV + 38( 0) : 0.892841 a.u. 24.295 eV + 39( 0) : 0.952009 a.u. 25.905 eV + 40( 0) : 1.044585 a.u. 28.425 eV + 41( 0) : 1.080009 a.u. 29.389 eV + 42( 0) : 1.098829 a.u. 29.901 eV + 43( 0) : 1.111823 a.u. 30.254 eV + 44( 0) : 1.111868 a.u. 30.255 eV + 45( 0) : 1.143945 a.u. 31.128 eV + 46( 0) : 1.175431 a.u. 31.985 eV + 47( 0) : 1.356819 a.u. 36.921 eV + 48( 0) : 1.401674 a.u. 38.141 eV + 49( 0) : 1.422536 a.u. 38.709 eV + 50( 0) : 1.480104 a.u. 40.276 eV + 51( 0) : 1.493122 a.u. 40.630 eV + 52( 0) : 1.504283 a.u. 40.934 eV + 53( 0) : 1.552686 a.u. 42.251 eV + 54( 0) : 1.627669 a.u. 44.291 eV + 55( 0) : 1.680593 a.u. 45.731 eV + 56( 0) : 1.720493 a.u. 46.817 eV + 57( 0) : 1.738995 a.u. 47.320 eV + 58( 0) : 1.807230 a.u. 49.177 eV + 59( 0) : 1.846286 a.u. 50.240 eV + 60( 0) : 1.971894 a.u. 53.658 eV + 61( 0) : 2.081894 a.u. 56.651 eV + 62( 0) : 2.343860 a.u. 63.780 eV + 63( 0) : 2.348910 a.u. 63.917 eV + 64( 0) : 2.512453 a.u. 68.367 eV + 65( 0) : 2.567322 a.u. 69.860 eV + 66( 0) : 2.656335 a.u. 72.283 eV + 67( 0) : 2.722041 a.u. 74.070 eV + 68( 0) : 2.728097 a.u. 74.235 eV + 69( 0) : 2.728273 a.u. 74.240 eV + 70( 0) : 2.795720 a.u. 76.075 eV + 71( 0) : 2.798717 a.u. 76.157 eV + 72( 0) : 2.839468 a.u. 77.266 eV + 73( 0) : 2.839468 a.u. 77.266 eV + 74( 0) : 3.036317 a.u. 82.622 eV + 75( 0) : 3.039757 a.u. 82.716 eV + 76( 0) : 3.174123 a.u. 86.372 eV + 77( 0) : 3.179128 a.u. 86.508 eV + 78( 0) : 3.224162 a.u. 87.734 eV + 79( 0) : 3.230167 a.u. 87.897 eV + 80( 0) : 3.234513 a.u. 88.016 eV + 81( 0) : 3.242064 a.u. 88.221 eV + 82( 0) : 3.242253 a.u. 88.226 eV + 83( 0) : 3.254704 a.u. 88.565 eV + 84( 0) : 3.254722 a.u. 88.565 eV + 85( 0) : 3.284243 a.u. 89.369 eV + 86( 0) : 3.298731 a.u. 89.763 eV + 87( 0) : 3.317025 a.u. 90.261 eV + 88( 0) : 3.317033 a.u. 90.261 eV + 89( 0) : 3.433297 a.u. 93.425 eV + 90( 0) : 3.441007 a.u. 93.635 eV + 91( 0) : 3.479932 a.u. 94.694 eV + 92( 0) : 3.482419 a.u. 94.761 eV + 93( 0) : 3.500675 a.u. 95.258 eV + 94( 0) : 3.503719 a.u. 95.341 eV + 95( 0) : 3.530316 a.u. 96.065 eV + 96( 0) : 3.634289 a.u. 98.894 eV + 97( 0) : 3.672989 a.u. 99.947 eV + 98( 0) : 3.746938 a.u. 101.959 eV + 99( 0) : 3.766824 a.u. 102.500 eV + 100( 0) : 3.775839 a.u. 102.746 eV + 101( 0) : 3.891375 a.u. 105.890 eV + 102( 0) : 3.925110 a.u. 106.808 eV + 103( 0) : 3.925313 a.u. 106.813 eV + 104( 0) : 3.983444 a.u. 108.395 eV + 105( 0) : 4.053730 a.u. 110.308 eV + 106( 0) : 4.105083 a.u. 111.705 eV + 107( 0) : 4.143106 a.u. 112.740 eV + 108( 0) : 4.175955 a.u. 113.634 eV + 109( 0) : 4.185422 a.u. 113.891 eV + 110( 0) : 4.241380 a.u. 115.414 eV + 111( 0) : 4.304321 a.u. 117.127 eV + 112( 0) : 4.337379 a.u. 118.026 eV + 113( 0) : 4.367014 a.u. 118.832 eV + 114( 0) : 4.462739 a.u. 121.437 eV + 115( 0) : 4.512584 a.u. 122.794 eV + 116( 0) : 4.522914 a.u. 123.075 eV + 117( 0) : 4.523453 a.u. 123.089 eV + 118( 0) : 4.603354 a.u. 125.264 eV + 119( 0) : 4.610916 a.u. 125.469 eV + 120( 0) : 4.823213 a.u. 131.246 eV + 121( 0) : 4.920165 a.u. 133.884 eV + 122( 0) : 4.921857 a.u. 133.931 eV + 123( 0) : 4.946687 a.u. 134.606 eV + 124( 0) : 5.016423 a.u. 136.504 eV + 125( 0) : 5.019847 a.u. 136.597 eV + 126( 0) : 5.146909 a.u. 140.055 eV + 127( 0) : 5.381668 a.u. 146.443 eV + 128( 0) : 5.617017 a.u. 152.847 eV + 129( 0) : 5.762559 a.u. 156.807 eV + 130( 0) : 5.798315 a.u. 157.780 eV + 131( 0) : 5.820299 a.u. 158.378 eV + 132( 0) : 5.822586 a.u. 158.441 eV + 133( 0) : 5.838924 a.u. 158.885 eV + 134( 0) : 5.990299 a.u. 163.004 eV + 135( 0) : 6.146370 a.u. 167.251 eV + 136( 0) : 6.194115 a.u. 168.550 eV + 137( 0) : 6.238492 a.u. 169.758 eV + 138( 0) : 6.340670 a.u. 172.538 eV + 139( 0) : 6.350129 a.u. 172.796 eV + 140( 0) : 6.430350 a.u. 174.979 eV + 141( 0) : 6.886739 a.u. 187.398 eV + 142( 0) : 7.141421 a.u. 194.328 eV + 143( 0) : 9.827834 a.u. 267.429 eV + 144( 0) : 11.658745 a.u. 317.251 eV + 145( 0) : 16.753478 a.u. 455.885 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.246 sec +Reference energy ... -132.432747790 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131898 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.526 sec +AO-integral generation ... 0.247 sec +Half transformation ... 2.064 sec +K-integral sorting ... 3.242 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 367302 b 0 skpd 0.044 s ( 0.000 ms/b) +: 487968 b 0 skpd 0.052 s ( 0.000 ms/b) +: 281112 b 0 skpd 0.044 s ( 0.000 ms/b) +: 87516 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176358 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194922 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59670 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62322 b 0 skpd 0.029 s ( 0.000 ms/b) +: 33150 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7956 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.478 sec +AO-integral generation ... 0.303 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.093 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.087 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.127 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064449635 +EMP2(bb)= -0.048682380 +EMP2(ab)= -0.386440691 +EMP2(a) = -0.001623000 +EMP2(b) = -0.001583041 + +Initial guess performed in 0.042 sec +E(0) ... -132.432747790 +E(MP2) ... -0.502778747 +Initial E(tot) ... -132.935526537 + ... 0.171137723 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935574025 -0.502826235 -0.000047488 0.021894863 4.76 0.027479331 + *** Turning on DIIS *** + 1 -132.946221136 -0.513473346 -0.010647111 0.008041289 2.79 0.045533391 + 2 -132.959491921 -0.526744131 -0.013270785 0.003915707 2.86 0.050651923 + 3 -132.962882645 -0.530134855 -0.003390724 0.002008563 2.83 0.055263140 + 4 -132.963825129 -0.531077339 -0.000942484 0.000588343 2.86 0.056924433 + 5 -132.963960254 -0.531212464 -0.000135126 0.000195409 2.89 0.057224937 + 6 -132.963986665 -0.531238875 -0.000026411 0.000079218 2.88 0.057210591 + 7 -132.963988215 -0.531240424 -0.000001549 0.000040183 3.38 0.057174117 + 8 -132.963987343 -0.531239553 0.000000872 0.000021318 2.90 0.057156881 + 9 -132.963986968 -0.531239177 0.000000375 0.000017442 2.90 0.057150696 + 10 -132.963986856 -0.531239065 0.000000112 0.000014210 2.91 0.057149640 + 11 -132.963986796 -0.531239006 0.000000059 0.000011589 2.92 0.057150430 + 12 -132.963986890 -0.531239100 -0.000000094 0.000008472 2.91 0.057151327 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.432747790 +E(CORR) ... -0.531239100 +E(TOT) ... -132.963986890 +Singles norm **1/2 ... 0.057151327 ( 0.031369381, 0.025781947) +T1 diagnostic ... 0.013861233 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.082922 + 10a-> 14a 9b-> 14b 0.073209 + 11a-> 15a 9b-> 14b 0.049278 + 10a-> 14a 10b-> 15b 0.047298 + 10a-> 26a 9b-> 14b 0.039684 + 10a-> 14a 9b-> 26b 0.038080 + 11a-> 15a 10b-> 25b 0.035029 + 10b-> 15b 9b-> 14b 0.030965 + 10b-> 14b 9b-> 15b 0.030965 + 11a-> 15a 10a-> 14a 0.029895 + 11a-> 14a 10a-> 15a 0.029895 + 10a-> 16a 9b-> 14b 0.029863 + 11a-> 15a 10b-> 24b 0.028204 + 11a-> 27a 10b-> 15b 0.028127 + 11a-> 25a 10b-> 15b 0.027958 + 10a-> 26a 9b-> 26b 0.026321 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022658109 + alpha-alpha-alpha ... -0.000527516 ( 2.3%) + alpha-alpha-beta ... -0.011587585 ( 51.1%) + alpha-beta -beta ... -0.010174438 ( 44.9%) + beta -beta -beta ... -0.000368570 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022658109 + +Final correlation energy ... -0.553897209 +E(CCSD) ... -132.963986890 +E(CCSD(T)) ... -132.986644999 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204843490 sqrt= 1.097653629 +W(HF) = 0.829983320 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 61.628 sec + +Fock Matrix Formation ... 0.246 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.658 sec ( 2.7%) +State Vector Update ... 0.102 sec ( 0.2%) +Sigma-vector construction ... 38.005 sec ( 61.7%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.123 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (2-ext) ... 1.349 sec ( 3.6% of sigma) + (4-ext) ... 26.367 sec ( 69.4% of sigma) + ... 1.484 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.114 sec ( 0.3% of sigma) + Fock-dressing ... 2.403 sec ( 6.3% of sigma) + (ik|jl)-dressing ... 0.139 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.049 sec ( 13.3% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.594 sec ( 12.3% of ALL) + I/O of integral and amplitudes ... 1.197 sec ( 15.8% of (T)) + External N**7 contributions ... 4.339 sec ( 57.1% of (T)) + Internal N**7 contributions ... 0.412 sec ( 5.4% of (T)) + N**6 triples energy contributions ... 1.576 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986644999084 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.001140545 -0.000103086 -0.000456314 + 2 C : -0.002337632 0.001151917 -0.000578699 + 3 H : 0.001207303 -0.000905292 0.000685461 + 4 N : -0.006469486 0.002295956 0.001069515 + 5 H : 0.004736629 -0.002808795 -0.002192352 + 6 H : 0.001179928 0.000368149 0.001211856 + 7 H : 0.000542713 0.000001151 0.000260533 + +Norm of the cartesian gradient ... 0.009907204 +RMS gradient ... 0.002161929 +MAX gradient ... 0.006469486 + +------- +TIMINGS +------- + +Total numerical gradient time ... 961.419 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986644999 Eh +Current gradient norm .... 0.009907204 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.924939966 +Lowest eigenvalues of augmented Hessian: + -0.000447153 0.000103157 0.003827924 0.006273955 0.007666768 +Length of the computed step .... 0.410959882 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000447 + iter: 1 x= -0.000585 g= 572.921652 f(x)= 0.078888 + iter: 2 x= -0.000671 g= 276.179857 f(x)= 0.023783 + iter: 3 x= -0.000692 g= 190.218255 f(x)= 0.004018 + iter: 4 x= -0.000693 g= 174.917856 f(x)= 0.000165 + iter: 5 x= -0.000693 g= 174.276058 f(x)= 0.000000 + iter: 6 x= -0.000693 g= 174.274876 f(x)= 0.000000 + iter: 7 x= -0.000693 g= 174.274876 f(x)= 0.000000 +The output lambda is .... -0.000693 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0750000000 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0792169627 RMS(Int)= 0.0443408718 + Iter 1: RMS(Cart)= 0.0137058769 RMS(Int)= 0.0172741837 + Iter 2: RMS(Cart)= 0.0075449836 RMS(Int)= 0.0100938042 + Iter 3: RMS(Cart)= 0.0046835536 RMS(Int)= 0.0061451379 + Iter 4: RMS(Cart)= 0.0029845279 RMS(Int)= 0.0037942392 + Iter 5: RMS(Cart)= 0.0019053174 RMS(Int)= 0.0023452488 + Iter 6: RMS(Cart)= 0.0012068913 RMS(Int)= 0.0014451907 + Iter 7: RMS(Cart)= 0.0007573220 RMS(Int)= 0.0008871188 + Iter 8: RMS(Cart)= 0.0004713619 RMS(Int)= 0.0005427363 + Iter 9: RMS(Cart)= 0.0002915288 RMS(Int)= 0.0003312161 + Iter 10: RMS(Cart)= 0.0001794587 RMS(Int)= 0.0002017789 + Iter 11: RMS(Cart)= 0.0001100901 RMS(Int)= 0.0001227799 + Iter 12: RMS(Cart)= 0.0000673647 RMS(Int)= 0.0000746512 + Iter 13: RMS(Cart)= 0.0000411439 RMS(Int)= 0.0000453648 + Iter 14: RMS(Cart)= 0.0000250942 RMS(Int)= 0.0000275581 + Iter 15: RMS(Cart)= 0.0000152892 RMS(Int)= 0.0000167370 + Iter 16: RMS(Cart)= 0.0000093079 RMS(Int)= 0.0000101633 + Iter 17: RMS(Cart)= 0.0000056630 RMS(Int)= 0.0000061708 + Iter 18: RMS(Cart)= 0.0000034438 RMS(Int)= 0.0000037464 + Iter 19: RMS(Cart)= 0.0000020934 RMS(Int)= 0.0000022743 + Iter 20: RMS(Cart)= 0.0000012722 RMS(Int)= 0.0000013806 + Iter 21: RMS(Cart)= 0.0000007730 RMS(Int)= 0.0000008381 + Iter 22: RMS(Cart)= 0.0000004695 RMS(Int)= 0.0000005087 + Iter 23: RMS(Cart)= 0.0000002852 RMS(Int)= 0.0000003088 + Iter 24: RMS(Cart)= 0.0000001732 RMS(Int)= 0.0000001874 + Iter 25: RMS(Cart)= 0.0000001052 RMS(Int)= 0.0000001138 + Iter 26: RMS(Cart)= 0.0000000638 RMS(Int)= 0.0000000691 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0075090459 0.0000050000 NO + RMS gradient 0.0016390539 0.0001000000 NO + MAX gradient 0.0058913706 0.0003000000 NO + RMS step 0.0750000000 0.0020000000 NO + MAX step 0.2214017643 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0307 Max(Angles) 12.69 + Max(Dihed) 0.00 Max(Improp) 1.35 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2116 0.000836 -0.0061 1.2055 + 2. B(H 2,C 1) 1.0614 -0.001645 0.0149 1.0763 + 3. B(H 4,N 3) 1.0341 0.005891 -0.0205 1.0136 + 4. B(H 5,N 3) 1.0283 0.001551 -0.0053 1.0230 + 5. B(H 6,N 3) 2.2850 -0.000207 -0.0307 2.2543 + 6. B(H 6,C 0) 1.0702 0.000250 -0.0107 1.0594 + 7. L(C 1,C 0,H 6, 2) 182.20 0.000508 -4.76 177.44 + 8. L(C 1,C 0,H 6, 1) 181.40 0.000229 -1.96 179.44 + 9. L(C 0,C 1,H 2, 1) 180.90 0.000122 -4.19 176.71 + 10. L(C 0,C 1,H 2, 2) 181.28 0.000112 -3.57 177.71 + 11. A(H 4,N 3,H 6) 124.56 0.000050 1.11 125.67 + 12. A(H 5,N 3,H 6) 127.90 -0.000021 -3.86 124.04 + 13. A(H 4,N 3,H 5) 102.49 -0.000538 1.70 104.19 + 14. L(C 0,H 6,N 3,H 4, 2) 178.24 0.000076 -12.69 165.56 + 15. L(C 0,H 6,N 3,H 4, 1) 182.58 0.000537 -6.02 176.56 + 16. I(H 4,H 6,H 5,N 3) 24.04 0.001200 1.35 25.39 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 25 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.923408 0.308888 -0.137691 + C -1.608613 1.063045 -0.781893 + H -2.261812 1.703782 -1.348611 + N 1.191814 -1.670081 1.464714 + H 1.952562 -2.177387 1.027457 + H 1.516889 -1.505275 2.420577 + H -0.301634 -0.362218 0.396546 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.744988 0.583714 -0.260198 + 1 C 6.0000 0 12.011 -3.039837 2.008865 -1.477563 + 2 H 1.0000 0 1.008 -4.274206 3.219682 -2.548505 + 3 N 7.0000 0 14.007 2.252202 -3.155996 2.767909 + 4 H 1.0000 0 1.008 3.689808 -4.114665 1.941613 + 5 H 1.0000 0 1.008 2.866504 -2.844558 4.574227 + 6 H 1.0000 0 1.008 -0.570006 -0.684493 0.749363 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.205510141741 0.00000000 0.00000000 + H 2 1 0 1.076281959743 177.15768690 0.00000000 + N 1 2 3 3.310314973635 174.78292250 151.10625307 + H 4 1 2 1.013553476716 124.74976419 321.44320130 + H 4 1 2 1.022989688850 123.98934685 107.30540615 + H 1 2 3 1.059431566901 177.92539179 113.27283241 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.278084019555 0.00000000 0.00000000 + H 2 1 0 2.033878146794 177.15768690 0.00000000 + N 1 2 3 6.255588717189 174.78292250 151.10625307 + H 4 1 2 1.915338493077 124.74976419 321.44320130 + H 4 1 2 1.933170349752 123.98934685 107.30540615 + H 1 2 3 2.002035519073 177.92539179 113.27283241 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1347 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4347 + la=0 lb=0: 280 shell pairs + la=1 lb=0: 375 shell pairs + la=1 lb=1: 139 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.611307646615 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.876e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4309330528 0.000000000000 0.00222569 0.00008583 0.0447358 0.7000 + 1 -132.4325799754 -0.001646922593 0.00186852 0.00007119 0.0360868 0.7000 + ***Turning on DIIS*** + 2 -132.4339431182 -0.001363142790 0.00482660 0.00018309 0.0284961 0.0000 + 3 -132.4334238176 0.000519300588 0.00139663 0.00006246 0.0084295 0.0000 + 4 -132.4407937360 -0.007369918367 0.00092414 0.00003297 0.0039123 0.0000 + 5 -132.4391385711 0.001655164850 0.00075798 0.00002355 0.0030098 0.0000 + 6 -132.4380847936 0.001053777558 0.00062588 0.00001768 0.0023375 0.0000 + 7 -132.4392740576 -0.001189264086 0.00069925 0.00001801 0.0018788 0.0000 + 8 -132.4387085417 0.000565515920 0.00108912 0.00002643 0.0014750 0.0000 + 9 -132.4391279562 -0.000419414513 0.00152183 0.00003846 0.0009557 0.0000 + 10 -132.4388804005 0.000247555763 0.00065418 0.00001617 0.0002399 0.0000 + 11 -132.4386508378 0.000229562639 0.00006826 0.00000202 0.0001178 0.0000 + 12 -132.4386609353 -0.000010097495 0.00002432 0.00000098 0.0000722 0.0000 + 13 -132.4386340090 0.000026926381 0.00001829 0.00000057 0.0000404 0.0000 + 14 -132.4386414350 -0.000007426012 0.00000615 0.00000021 0.0000150 0.0000 + 15 -132.4386338953 0.000007539677 0.00000240 0.00000008 0.0000051 0.0000 + 16 -132.4386342783 -0.000000383013 0.00000133 0.00000004 0.0000032 0.0000 + 17 -132.4386351026 -0.000000824253 0.00000096 0.00000003 0.0000027 0.0000 + 18 -132.4386348467 0.000000255874 0.00000120 0.00000004 0.0000021 0.0000 + 19 -132.4386354770 -0.000000630341 0.00000114 0.00000004 0.0000013 0.0000 + *** Restarting incremental Fock matrix formation *** + *** Resetting DIIS *** + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 20 CYCLES * + ***************************************************** + +Total Energy : -132.43863530 Eh -3603.83848 eV + Last Energy change ... 1.7496e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.1413e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759114 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009114 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.575424 a.u. -423.829 eV + 1( 2) : -11.222142 a.u. -305.370 eV + 2( 2) : -11.217103 a.u. -305.233 eV + 3( 2) : -1.057946 a.u. -28.788 eV + 4( 2) : -1.008719 a.u. -27.449 eV + 5( 2) : -0.744392 a.u. -20.256 eV + 6( 2) : -0.658553 a.u. -17.920 eV + 7( 2) : -0.640389 a.u. -17.426 eV + 8( 2) : -0.478158 a.u. -13.011 eV + 9( 2) : -0.390493 a.u. -10.626 eV + 10( 2) : -0.390453 a.u. -10.625 eV + 11( 1) : -0.185200 a.u. -5.040 eV alpha= -14.454 beta= 4.375 + 12( 0) : 0.127764 a.u. 3.477 eV + 13( 0) : 0.168150 a.u. 4.576 eV + 14( 0) : 0.190347 a.u. 5.180 eV + 15( 0) : 0.193813 a.u. 5.274 eV + 16( 0) : 0.199879 a.u. 5.439 eV + 17( 0) : 0.260991 a.u. 7.102 eV + 18( 0) : 0.348539 a.u. 9.484 eV + 19( 0) : 0.412304 a.u. 11.219 eV + 20( 0) : 0.429117 a.u. 11.677 eV + 21( 0) : 0.445778 a.u. 12.130 eV + 22( 0) : 0.482704 a.u. 13.135 eV + 23( 0) : 0.534044 a.u. 14.532 eV + 24( 0) : 0.558510 a.u. 15.198 eV + 25( 0) : 0.568293 a.u. 15.464 eV + 26( 0) : 0.608387 a.u. 16.555 eV + 27( 0) : 0.624543 a.u. 16.995 eV + 28( 0) : 0.639084 a.u. 17.390 eV + 29( 0) : 0.673487 a.u. 18.327 eV + 30( 0) : 0.699515 a.u. 19.035 eV + 31( 0) : 0.789250 a.u. 21.477 eV + 32( 0) : 0.789558 a.u. 21.485 eV + 33( 0) : 0.794860 a.u. 21.629 eV + 34( 0) : 0.799926 a.u. 21.767 eV + 35( 0) : 0.809730 a.u. 22.034 eV + 36( 0) : 0.838691 a.u. 22.822 eV + 37( 0) : 0.854942 a.u. 23.264 eV + 38( 0) : 0.906529 a.u. 24.668 eV + 39( 0) : 0.948537 a.u. 25.811 eV + 40( 0) : 1.051636 a.u. 28.616 eV + 41( 0) : 1.081917 a.u. 29.440 eV + 42( 0) : 1.095536 a.u. 29.811 eV + 43( 0) : 1.113778 a.u. 30.307 eV + 44( 0) : 1.115717 a.u. 30.360 eV + 45( 0) : 1.148261 a.u. 31.246 eV + 46( 0) : 1.179914 a.u. 32.107 eV + 47( 0) : 1.356282 a.u. 36.906 eV + 48( 0) : 1.410079 a.u. 38.370 eV + 49( 0) : 1.429349 a.u. 38.895 eV + 50( 0) : 1.475701 a.u. 40.156 eV + 51( 0) : 1.495217 a.u. 40.687 eV + 52( 0) : 1.515887 a.u. 41.249 eV + 53( 0) : 1.559732 a.u. 42.442 eV + 54( 0) : 1.620933 a.u. 44.108 eV + 55( 0) : 1.672502 a.u. 45.511 eV + 56( 0) : 1.720624 a.u. 46.821 eV + 57( 0) : 1.755880 a.u. 47.780 eV + 58( 0) : 1.802813 a.u. 49.057 eV + 59( 0) : 1.868744 a.u. 50.851 eV + 60( 0) : 1.987647 a.u. 54.087 eV + 61( 0) : 2.096339 a.u. 57.044 eV + 62( 0) : 2.343468 a.u. 63.769 eV + 63( 0) : 2.348366 a.u. 63.902 eV + 64( 0) : 2.520008 a.u. 68.573 eV + 65( 0) : 2.566361 a.u. 69.834 eV + 66( 0) : 2.656808 a.u. 72.295 eV + 67( 0) : 2.715126 a.u. 73.882 eV + 68( 0) : 2.728801 a.u. 74.254 eV + 69( 0) : 2.729677 a.u. 74.278 eV + 70( 0) : 2.803264 a.u. 76.281 eV + 71( 0) : 2.807267 a.u. 76.390 eV + 72( 0) : 2.838250 a.u. 77.233 eV + 73( 0) : 2.838250 a.u. 77.233 eV + 74( 0) : 3.038754 a.u. 82.689 eV + 75( 0) : 3.044033 a.u. 82.832 eV + 76( 0) : 3.176108 a.u. 86.426 eV + 77( 0) : 3.186809 a.u. 86.717 eV + 78( 0) : 3.221832 a.u. 87.670 eV + 79( 0) : 3.227207 a.u. 87.817 eV + 80( 0) : 3.240625 a.u. 88.182 eV + 81( 0) : 3.241440 a.u. 88.204 eV + 82( 0) : 3.243604 a.u. 88.263 eV + 83( 0) : 3.258520 a.u. 88.669 eV + 84( 0) : 3.258688 a.u. 88.673 eV + 85( 0) : 3.279645 a.u. 89.244 eV + 86( 0) : 3.307543 a.u. 90.003 eV + 87( 0) : 3.319687 a.u. 90.333 eV + 88( 0) : 3.319908 a.u. 90.339 eV + 89( 0) : 3.432983 a.u. 93.416 eV + 90( 0) : 3.451460 a.u. 93.919 eV + 91( 0) : 3.482267 a.u. 94.757 eV + 92( 0) : 3.483955 a.u. 94.803 eV + 93( 0) : 3.509130 a.u. 95.488 eV + 94( 0) : 3.512242 a.u. 95.573 eV + 95( 0) : 3.542504 a.u. 96.396 eV + 96( 0) : 3.646240 a.u. 99.219 eV + 97( 0) : 3.675516 a.u. 100.016 eV + 98( 0) : 3.757795 a.u. 102.255 eV + 99( 0) : 3.785912 a.u. 103.020 eV + 100( 0) : 3.788437 a.u. 103.089 eV + 101( 0) : 3.897926 a.u. 106.068 eV + 102( 0) : 3.925630 a.u. 106.822 eV + 103( 0) : 3.926267 a.u. 106.839 eV + 104( 0) : 3.997603 a.u. 108.780 eV + 105( 0) : 4.056997 a.u. 110.397 eV + 106( 0) : 4.107216 a.u. 111.763 eV + 107( 0) : 4.155982 a.u. 113.090 eV + 108( 0) : 4.184522 a.u. 113.867 eV + 109( 0) : 4.202192 a.u. 114.347 eV + 110( 0) : 4.245948 a.u. 115.538 eV + 111( 0) : 4.308945 a.u. 117.252 eV + 112( 0) : 4.345762 a.u. 118.254 eV + 113( 0) : 4.374745 a.u. 119.043 eV + 114( 0) : 4.474856 a.u. 121.767 eV + 115( 0) : 4.523338 a.u. 123.086 eV + 116( 0) : 4.526389 a.u. 123.169 eV + 117( 0) : 4.529599 a.u. 123.257 eV + 118( 0) : 4.609931 a.u. 125.443 eV + 119( 0) : 4.622900 a.u. 125.796 eV + 120( 0) : 4.843308 a.u. 131.793 eV + 121( 0) : 4.923069 a.u. 133.964 eV + 122( 0) : 4.927734 a.u. 134.090 eV + 123( 0) : 4.967594 a.u. 135.175 eV + 124( 0) : 5.013203 a.u. 136.416 eV + 125( 0) : 5.025372 a.u. 136.747 eV + 126( 0) : 5.128928 a.u. 139.565 eV + 127( 0) : 5.396228 a.u. 146.839 eV + 128( 0) : 5.648893 a.u. 153.714 eV + 129( 0) : 5.815326 a.u. 158.243 eV + 130( 0) : 5.821451 a.u. 158.410 eV + 131( 0) : 5.834020 a.u. 158.752 eV + 132( 0) : 5.846979 a.u. 159.104 eV + 133( 0) : 5.900147 a.u. 160.551 eV + 134( 0) : 6.036129 a.u. 164.251 eV + 135( 0) : 6.146326 a.u. 167.250 eV + 136( 0) : 6.222745 a.u. 169.330 eV + 137( 0) : 6.276176 a.u. 170.783 eV + 138( 0) : 6.337191 a.u. 172.444 eV + 139( 0) : 6.354677 a.u. 172.920 eV + 140( 0) : 6.431906 a.u. 175.021 eV + 141( 0) : 6.917260 a.u. 188.228 eV + 142( 0) : 7.163086 a.u. 194.917 eV + 143( 0) : 9.844151 a.u. 267.873 eV + 144( 0) : 11.879921 a.u. 323.269 eV + 145( 0) : 16.888076 a.u. 459.548 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.251 sec +Reference energy ... -132.433688482 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 134072 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 13.060 sec +AO-integral generation ... 0.251 sec +Half transformation ... 1.321 sec +K-integral sorting ... 3.360 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 371686 b 0 skpd 0.045 s ( 0.000 ms/b) +: 494690 b 0 skpd 0.054 s ( 0.000 ms/b) +: 287455 b 0 skpd 0.045 s ( 0.000 ms/b) +: 89579 b 0 skpd 0.034 s ( 0.000 ms/b) +: 181832 b 0 skpd 0.032 s ( 0.000 ms/b) +: 196539 b 0 skpd 0.050 s ( 0.000 ms/b) +: 60165 b 0 skpd 0.026 s ( 0.000 ms/b) +: 64176 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33425 b 0 skpd 0.029 s ( 0.001 ms/b) +: 8022 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.603 sec +AO-integral generation ... 0.307 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.214 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.128 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064329043 +EMP2(bb)= -0.048557013 +EMP2(ab)= -0.385476956 +EMP2(a) = -0.001617012 +EMP2(b) = -0.001579268 + +Initial guess performed in 0.043 sec +E(0) ... -132.433688482 +E(MP2) ... -0.501559292 +Initial E(tot) ... -132.935247775 + ... 0.169614560 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935294938 -0.501606456 -0.000047164 0.021577572 4.29 0.027385442 + *** Turning on DIIS *** + 1 -132.946281494 -0.512593011 -0.010986555 0.007444877 2.82 0.045071667 + 2 -132.959402358 -0.525713876 -0.013120864 0.003612501 2.87 0.050126274 + 3 -132.962712811 -0.529024328 -0.003310452 0.001836883 2.88 0.054613448 + 4 -132.963627667 -0.529939185 -0.000914857 0.000530317 2.86 0.056222942 + 5 -132.963757830 -0.530069347 -0.000130163 0.000184171 2.87 0.056511308 + 6 -132.963782821 -0.530094338 -0.000024991 0.000073382 2.93 0.056496465 + 7 -132.963784264 -0.530095782 -0.000001444 0.000038299 2.93 0.056461523 + 8 -132.963783452 -0.530094970 0.000000812 0.000023746 2.94 0.056445027 + 9 -132.963783098 -0.530094615 0.000000355 0.000019806 2.89 0.056439194 + 10 -132.963782997 -0.530094514 0.000000101 0.000016233 2.89 0.056438255 + 11 -132.963782921 -0.530094439 0.000000075 0.000013129 2.94 0.056439135 + 12 -132.963783006 -0.530094523 -0.000000085 0.000009190 2.89 0.056440223 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433688482 +E(CORR) ... -0.530094523 +E(TOT) ... -132.963783006 +Singles norm **1/2 ... 0.056440223 ( 0.030892163, 0.025548060) +T1 diagnostic ... 0.013688765 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.076413 + 10a-> 14a 9b-> 14b 0.064529 + 11a-> 15a 9b-> 14b 0.043848 + 10a-> 14a 10b-> 15b 0.041292 + 11a-> 15a 10b-> 25b 0.036353 + 10a-> 26a 9b-> 14b 0.036345 + 10a-> 14a 9b-> 26b 0.034425 + 10a-> 16a 9b-> 14b 0.033258 + 10b-> 15b 9b-> 14b 0.029517 + 10b-> 14b 9b-> 15b 0.029517 + 11a-> 14a 10a-> 15a 0.028137 + 11a-> 15a 10a-> 14a 0.028137 + 6a-> 30a 7b-> 29b 0.026561 + 11a-> 27a 10b-> 15b 0.025789 + 11a-> 25a 10b-> 15b 0.025663 + 10a-> 26a 9b-> 26b 0.024808 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022447794 + alpha-alpha-alpha ... -0.000526056 ( 2.3%) + alpha-alpha-beta ... -0.011475796 ( 51.1%) + alpha-beta -beta ... -0.010078458 ( 44.9%) + beta -beta -beta ... -0.000367484 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022447794 + +Final correlation energy ... -0.552542318 +E(CCSD) ... -132.963783006 +E(CCSD(T)) ... -132.986230800 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.202896010 sqrt= 1.096766160 +W(HF) = 0.831327057 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 61.501 sec + +Fock Matrix Formation ... 0.251 sec ( 0.4%) +Initial Guess ... 0.043 sec ( 0.1%) +DIIS Solver ... 1.717 sec ( 2.8%) +State Vector Update ... 0.097 sec ( 0.2%) +Sigma-vector construction ... 37.203 sec ( 60.5%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.121 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.347 sec ( 3.6% of sigma) + (4-ext) ... 25.453 sec ( 68.4% of sigma) + ... 1.473 sec ( 4.0% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.115 sec ( 0.3% of sigma) + Fock-dressing ... 2.511 sec ( 6.7% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.048 sec ( 13.6% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.610 sec ( 12.4% of ALL) + I/O of integral and amplitudes ... 1.194 sec ( 15.7% of (T)) + External N**7 contributions ... 4.364 sec ( 57.3% of (T)) + Internal N**7 contributions ... 0.394 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.592 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986230800295 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.002493515 0.002218362 -0.000600550 + 2 C : 0.013909201 -0.011794242 0.010707672 + 3 H : -0.006599092 0.004804780 -0.005149576 + 4 N : 0.008398577 -0.005929867 -0.001766262 + 5 H : -0.007614531 0.005205393 0.002871133 + 6 H : -0.001467610 0.000845460 -0.001460411 + 7 H : -0.004133031 0.004650112 -0.004602006 + +Norm of the cartesian gradient ... 0.028616444 +RMS gradient ... 0.006244620 +MAX gradient ... 0.013909201 + +------- +TIMINGS +------- + +Total numerical gradient time ... 872.458 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986230800 Eh +Current gradient norm .... 0.028616444 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.978636079 +Lowest eigenvalues of augmented Hessian: + -0.000970045 0.000079667 0.004494415 0.006773545 0.009479802 +Length of the computed step .... 0.210088474 +The final length of the internal step .... 0.210088474 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0525221184 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0566351514 RMS(Int)= 0.0391236377 + Iter 1: RMS(Cart)= 0.0079825254 RMS(Int)= 0.0105104426 + Iter 2: RMS(Cart)= 0.0036717327 RMS(Int)= 0.0046453328 + Iter 3: RMS(Cart)= 0.0016998100 RMS(Int)= 0.0020689582 + Iter 4: RMS(Cart)= 0.0007763226 RMS(Int)= 0.0009266976 + Iter 5: RMS(Cart)= 0.0003537653 RMS(Int)= 0.0004205551 + Iter 6: RMS(Cart)= 0.0001620440 RMS(Int)= 0.0001937402 + Iter 7: RMS(Cart)= 0.0000748088 RMS(Int)= 0.0000903990 + Iter 8: RMS(Cart)= 0.0000348124 RMS(Int)= 0.0000425779 + Iter 9: RMS(Cart)= 0.0000163155 RMS(Int)= 0.0000201821 + Iter 10: RMS(Cart)= 0.0000076921 RMS(Int)= 0.0000096058 + Iter 11: RMS(Cart)= 0.0000036441 RMS(Int)= 0.0000045838 + Iter 12: RMS(Cart)= 0.0000017330 RMS(Int)= 0.0000021908 + Iter 13: RMS(Cart)= 0.0000008266 RMS(Int)= 0.0000010481 + Iter 14: RMS(Cart)= 0.0000003952 RMS(Int)= 0.0000005018 + Iter 15: RMS(Cart)= 0.0000001892 RMS(Int)= 0.0000002403 + Iter 16: RMS(Cart)= 0.0000000907 RMS(Int)= 0.0000001151 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0004141988 0.0000050000 NO + RMS gradient 0.0049861191 0.0001000000 NO + MAX gradient 0.0114958302 0.0003000000 NO + RMS step 0.0525221184 0.0020000000 NO + MAX step 0.1457378258 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0459 Max(Angles) 8.35 + Max(Dihed) 0.00 Max(Improp) 2.15 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2055 -0.011496 0.0066 1.2121 + 2. B(H 2,C 1) 1.0763 0.009577 -0.0144 1.0619 + 3. B(H 4,N 3) 1.0136 -0.009575 0.0108 1.0243 + 4. B(H 5,N 3) 1.0230 -0.001691 0.0029 1.0258 + 5. B(H 6,N 3) 2.2543 -0.000688 0.0459 2.3002 + 6. B(H 6,C 0) 1.0594 -0.008347 0.0083 1.0677 + 7. L(C 1,C 0,H 6, 2) 177.44 -0.000983 2.58 180.02 + 8. L(C 1,C 0,H 6, 1) 179.44 0.000945 2.02 181.46 + 9. L(C 0,C 1,H 2, 1) 176.71 -0.001253 3.28 179.99 + 10. L(C 0,C 1,H 2, 2) 177.71 0.000155 2.36 180.07 + 11. A(H 4,N 3,H 6) 125.68 -0.000860 0.15 125.83 + 12. A(H 5,N 3,H 6) 124.04 -0.001259 2.19 126.24 + 13. A(H 4,N 3,H 5) 104.20 0.001745 -1.16 103.04 + 14. L(C 0,H 6,N 3,H 4, 2) 165.56 0.000053 8.35 173.91 + 15. L(C 0,H 6,N 3,H 4, 1) 176.56 0.000099 2.73 179.29 + 16. I(H 4,H 6,H 5,N 3) 25.39 0.000608 -2.15 23.24 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 26 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.904380 0.348918 -0.180646 + C -1.659720 1.069884 -0.796133 + H -2.321159 1.700936 -1.336418 + N 1.211276 -1.673015 1.485492 + H 1.961436 -2.228905 1.064226 + H 1.529754 -1.550016 2.452862 + H -0.251408 -0.307049 0.351716 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.709030 0.659360 -0.341371 + 1 C 6.0000 0 12.011 -3.136416 2.021789 -1.504473 + 2 H 1.0000 0 1.008 -4.386356 3.214304 -2.525464 + 3 N 7.0000 0 14.007 2.288980 -3.161539 2.807173 + 4 H 1.0000 0 1.008 3.706576 -4.212020 2.011095 + 5 H 1.0000 0 1.008 2.890816 -2.929105 4.635237 + 6 H 1.0000 0 1.008 -0.475092 -0.580239 0.664647 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.212087032358 0.00000000 0.00000000 + H 2 1 0 1.061902484898 179.93261268 0.00000000 + N 1 2 3 3.367525265489 179.13696624 7.47303695 + H 4 1 2 1.024313925247 125.62428212 10.10873296 + H 4 1 2 1.025846458316 126.12974509 160.17710586 + H 1 2 3 1.067742941660 178.59462738 304.92978444 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.290512541634 0.00000000 0.00000000 + H 2 1 0 2.006704877388 179.93261268 0.00000000 + N 1 2 3 6.363700500836 179.13696624 7.47303695 + H 4 1 2 1.935672793878 125.62428212 10.10873296 + H 4 1 2 1.938568861670 126.12974509 160.17710586 + H 1 2 3 2.017741741164 178.59462738 304.92978444 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1340 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4323 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 138 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.200481275050 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.876e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4351844447 0.000000000000 0.00187450 0.00005780 0.0272022 0.7000 + 1 -132.4358113830 -0.000626938219 0.00165375 0.00004913 0.0219698 0.7000 + ***Turning on DIIS*** + 2 -132.4363318876 -0.000520504615 0.00418941 0.00012745 0.0173724 0.0000 + 3 -132.4400712933 -0.003739405739 0.00102725 0.00004092 0.0052033 0.0000 + 4 -132.4367457206 0.003325572677 0.00070860 0.00002290 0.0030845 0.0000 + 5 -132.4374600128 -0.000714292129 0.00060493 0.00001754 0.0023933 0.0000 + 6 -132.4384099139 -0.000949901115 0.00056293 0.00001533 0.0018711 0.0000 + 7 -132.4375764706 0.000833443315 0.00068156 0.00001713 0.0014790 0.0000 + 8 -132.4380049838 -0.000428513213 0.00099231 0.00002398 0.0011123 0.0000 + 9 -132.4378480504 0.000156933340 0.00115118 0.00002908 0.0006645 0.0000 + 10 -132.4380875846 -0.000239534139 0.00042617 0.00001013 0.0001585 0.0000 + 11 -132.4382120940 -0.000124509449 0.00003977 0.00000107 0.0000501 0.0000 + 12 -132.4382041095 0.000007984573 0.00001708 0.00000052 0.0000289 0.0000 + 13 -132.4382162354 -0.000012125991 0.00001046 0.00000031 0.0000143 0.0000 + 14 -132.4382090588 0.000007176611 0.00000234 0.00000008 0.0000072 0.0000 + 15 -132.4382131252 -0.000004066342 0.00000220 0.00000006 0.0000037 0.0000 + 16 -132.4382129398 0.000000185369 0.00000125 0.00000004 0.0000018 0.0000 + 17 -132.4382123340 0.000000605842 0.00000087 0.00000003 0.0000012 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 18 CYCLES * + ***************************************************** + +Total Energy : -132.43821252 Eh -3603.82698 eV + Last Energy change ... -1.8889e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.0786e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759277 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009277 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577216 a.u. -423.878 eV + 1( 2) : -11.223892 a.u. -305.418 eV + 2( 2) : -11.220195 a.u. -305.317 eV + 3( 2) : -1.055295 a.u. -28.716 eV + 4( 2) : -1.007306 a.u. -27.410 eV + 5( 2) : -0.747098 a.u. -20.330 eV + 6( 2) : -0.659540 a.u. -17.947 eV + 7( 2) : -0.634903 a.u. -17.277 eV + 8( 2) : -0.479609 a.u. -13.051 eV + 9( 2) : -0.389356 a.u. -10.595 eV + 10( 2) : -0.389313 a.u. -10.594 eV + 11( 1) : -0.184991 a.u. -5.034 eV alpha= -14.454 beta= 4.387 + 12( 0) : 0.126832 a.u. 3.451 eV + 13( 0) : 0.168326 a.u. 4.580 eV + 14( 0) : 0.189421 a.u. 5.154 eV + 15( 0) : 0.192040 a.u. 5.226 eV + 16( 0) : 0.198757 a.u. 5.408 eV + 17( 0) : 0.260566 a.u. 7.090 eV + 18( 0) : 0.344363 a.u. 9.371 eV + 19( 0) : 0.411635 a.u. 11.201 eV + 20( 0) : 0.428259 a.u. 11.654 eV + 21( 0) : 0.446858 a.u. 12.160 eV + 22( 0) : 0.479572 a.u. 13.050 eV + 23( 0) : 0.540877 a.u. 14.718 eV + 24( 0) : 0.558398 a.u. 15.195 eV + 25( 0) : 0.566347 a.u. 15.411 eV + 26( 0) : 0.604955 a.u. 16.462 eV + 27( 0) : 0.624995 a.u. 17.007 eV + 28( 0) : 0.638112 a.u. 17.364 eV + 29( 0) : 0.672270 a.u. 18.293 eV + 30( 0) : 0.698128 a.u. 18.997 eV + 31( 0) : 0.789287 a.u. 21.478 eV + 32( 0) : 0.789365 a.u. 21.480 eV + 33( 0) : 0.800408 a.u. 21.780 eV + 34( 0) : 0.801402 a.u. 21.807 eV + 35( 0) : 0.802726 a.u. 21.843 eV + 36( 0) : 0.838365 a.u. 22.813 eV + 37( 0) : 0.849693 a.u. 23.121 eV + 38( 0) : 0.895060 a.u. 24.356 eV + 39( 0) : 0.949031 a.u. 25.824 eV + 40( 0) : 1.045011 a.u. 28.436 eV + 41( 0) : 1.079502 a.u. 29.375 eV + 42( 0) : 1.097111 a.u. 29.854 eV + 43( 0) : 1.111705 a.u. 30.251 eV + 44( 0) : 1.112273 a.u. 30.266 eV + 45( 0) : 1.144040 a.u. 31.131 eV + 46( 0) : 1.176045 a.u. 32.002 eV + 47( 0) : 1.356130 a.u. 36.902 eV + 48( 0) : 1.405994 a.u. 38.259 eV + 49( 0) : 1.425151 a.u. 38.780 eV + 50( 0) : 1.478603 a.u. 40.235 eV + 51( 0) : 1.494554 a.u. 40.669 eV + 52( 0) : 1.504142 a.u. 40.930 eV + 53( 0) : 1.554750 a.u. 42.307 eV + 54( 0) : 1.625236 a.u. 44.225 eV + 55( 0) : 1.681691 a.u. 45.761 eV + 56( 0) : 1.715258 a.u. 46.675 eV + 57( 0) : 1.739584 a.u. 47.336 eV + 58( 0) : 1.807334 a.u. 49.180 eV + 59( 0) : 1.855630 a.u. 50.494 eV + 60( 0) : 1.968506 a.u. 53.566 eV + 61( 0) : 2.079678 a.u. 56.591 eV + 62( 0) : 2.343595 a.u. 63.772 eV + 63( 0) : 2.348605 a.u. 63.909 eV + 64( 0) : 2.512333 a.u. 68.364 eV + 65( 0) : 2.566161 a.u. 69.829 eV + 66( 0) : 2.654529 a.u. 72.233 eV + 67( 0) : 2.726143 a.u. 74.182 eV + 68( 0) : 2.729545 a.u. 74.275 eV + 69( 0) : 2.729665 a.u. 74.278 eV + 70( 0) : 2.792900 a.u. 75.999 eV + 71( 0) : 2.795945 a.u. 76.082 eV + 72( 0) : 2.839407 a.u. 77.264 eV + 73( 0) : 2.839407 a.u. 77.264 eV + 74( 0) : 3.035687 a.u. 82.605 eV + 75( 0) : 3.036947 a.u. 82.640 eV + 76( 0) : 3.177099 a.u. 86.453 eV + 77( 0) : 3.180793 a.u. 86.554 eV + 78( 0) : 3.227458 a.u. 87.824 eV + 79( 0) : 3.230672 a.u. 87.911 eV + 80( 0) : 3.236525 a.u. 88.070 eV + 81( 0) : 3.242957 a.u. 88.245 eV + 82( 0) : 3.242964 a.u. 88.246 eV + 83( 0) : 3.252279 a.u. 88.499 eV + 84( 0) : 3.252279 a.u. 88.499 eV + 85( 0) : 3.280668 a.u. 89.272 eV + 86( 0) : 3.297416 a.u. 89.727 eV + 87( 0) : 3.316784 a.u. 90.254 eV + 88( 0) : 3.316806 a.u. 90.255 eV + 89( 0) : 3.437123 a.u. 93.529 eV + 90( 0) : 3.444594 a.u. 93.732 eV + 91( 0) : 3.485159 a.u. 94.836 eV + 92( 0) : 3.485624 a.u. 94.849 eV + 93( 0) : 3.495799 a.u. 95.126 eV + 94( 0) : 3.496119 a.u. 95.134 eV + 95( 0) : 3.534931 a.u. 96.190 eV + 96( 0) : 3.631063 a.u. 98.806 eV + 97( 0) : 3.675812 a.u. 100.024 eV + 98( 0) : 3.752171 a.u. 102.102 eV + 99( 0) : 3.775046 a.u. 102.724 eV + 100( 0) : 3.776504 a.u. 102.764 eV + 101( 0) : 3.893629 a.u. 105.951 eV + 102( 0) : 3.925865 a.u. 106.828 eV + 103( 0) : 3.926133 a.u. 106.836 eV + 104( 0) : 3.986637 a.u. 108.482 eV + 105( 0) : 4.056495 a.u. 110.383 eV + 106( 0) : 4.106600 a.u. 111.746 eV + 107( 0) : 4.147668 a.u. 112.864 eV + 108( 0) : 4.178750 a.u. 113.710 eV + 109( 0) : 4.188569 a.u. 113.977 eV + 110( 0) : 4.242524 a.u. 115.445 eV + 111( 0) : 4.306745 a.u. 117.192 eV + 112( 0) : 4.336768 a.u. 118.009 eV + 113( 0) : 4.364193 a.u. 118.756 eV + 114( 0) : 4.468154 a.u. 121.585 eV + 115( 0) : 4.516956 a.u. 122.913 eV + 116( 0) : 4.523785 a.u. 123.098 eV + 117( 0) : 4.524459 a.u. 123.117 eV + 118( 0) : 4.605704 a.u. 125.328 eV + 119( 0) : 4.617301 a.u. 125.643 eV + 120( 0) : 4.830875 a.u. 131.455 eV + 121( 0) : 4.921514 a.u. 133.921 eV + 122( 0) : 4.923800 a.u. 133.983 eV + 123( 0) : 4.950054 a.u. 134.698 eV + 124( 0) : 5.014426 a.u. 136.449 eV + 125( 0) : 5.021468 a.u. 136.641 eV + 126( 0) : 5.148421 a.u. 140.096 eV + 127( 0) : 5.376419 a.u. 146.300 eV + 128( 0) : 5.630001 a.u. 153.200 eV + 129( 0) : 5.787734 a.u. 157.492 eV + 130( 0) : 5.816223 a.u. 158.267 eV + 131( 0) : 5.824424 a.u. 158.491 eV + 132( 0) : 5.828168 a.u. 158.593 eV + 133( 0) : 5.865394 a.u. 159.605 eV + 134( 0) : 6.011208 a.u. 163.573 eV + 135( 0) : 6.153819 a.u. 167.454 eV + 136( 0) : 6.208982 a.u. 168.955 eV + 137( 0) : 6.254413 a.u. 170.191 eV + 138( 0) : 6.343915 a.u. 172.627 eV + 139( 0) : 6.353851 a.u. 172.897 eV + 140( 0) : 6.432705 a.u. 175.043 eV + 141( 0) : 6.886070 a.u. 187.379 eV + 142( 0) : 7.152557 a.u. 194.631 eV + 143( 0) : 9.836916 a.u. 267.676 eV + 144( 0) : 11.756717 a.u. 319.917 eV + 145( 0) : 16.746086 a.u. 455.684 eV +Total SCF time: 0 days 0 hours 0 min 3 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.249 sec +Reference energy ... -132.433246564 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131898 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 13.432 sec +AO-integral generation ... 0.247 sec +Half transformation ... 2.076 sec +K-integral sorting ... 3.265 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 367302 b 0 skpd 0.041 s ( 0.000 ms/b) +: 487968 b 0 skpd 0.052 s ( 0.000 ms/b) +: 281112 b 0 skpd 0.043 s ( 0.000 ms/b) +: 87516 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176358 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194922 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59670 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62322 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33150 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7956 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.717 sec +AO-integral generation ... 0.295 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.314 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.085 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064418049 +EMP2(bb)= -0.048653087 +EMP2(ab)= -0.386206911 +EMP2(a) = -0.001620299 +EMP2(b) = -0.001581255 + +Initial guess performed in 0.041 sec +E(0) ... -132.433246564 +E(MP2) ... -0.502479600 +Initial E(tot) ... -132.935726164 + ... 0.170832328 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935773488 -0.502526924 -0.000047324 0.021964398 3.53 0.027438280 + *** Turning on DIIS *** + 1 -132.946430092 -0.513183528 -0.010656604 0.008119484 2.80 0.045465467 + 2 -132.959665831 -0.526419268 -0.013235739 0.003955996 2.87 0.050555294 + 3 -132.963035508 -0.529788944 -0.003369676 0.002034458 2.89 0.055143859 + 4 -132.963974242 -0.530727679 -0.000938735 0.000597767 2.89 0.056795258 + 5 -132.964109097 -0.530862533 -0.000134855 0.000183372 2.90 0.057091346 + 6 -132.964135261 -0.530888698 -0.000026165 0.000073723 2.93 0.057075243 + 7 -132.964136784 -0.530890221 -0.000001523 0.000036959 2.91 0.057038679 + 8 -132.964135941 -0.530889378 0.000000843 0.000019980 2.95 0.057021564 + 9 -132.964135579 -0.530889015 0.000000362 0.000016548 2.93 0.057015406 + 10 -132.964135471 -0.530888907 0.000000108 0.000013529 2.93 0.057014290 + 11 -132.964135411 -0.530888847 0.000000060 0.000011068 2.93 0.057015038 + 12 -132.964135500 -0.530888937 -0.000000090 0.000008182 2.94 0.057015898 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433246564 +E(CORR) ... -0.530888937 +E(TOT) ... -132.964135500 +Singles norm **1/2 ... 0.057015898 ( 0.031256658, 0.025759240) +T1 diagnostic ... 0.013828387 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083774 + 10a-> 14a 9b-> 14b 0.074637 + 11a-> 15a 9b-> 14b 0.050102 + 10a-> 14a 10b-> 15b 0.048270 + 10a-> 26a 9b-> 14b 0.040015 + 10a-> 14a 9b-> 26b 0.038532 + 11a-> 15a 10b-> 25b 0.035776 + 10b-> 15b 9b-> 14b 0.031033 + 10b-> 14b 9b-> 15b 0.031033 + 11a-> 15a 10a-> 14a 0.030142 + 11a-> 14a 10a-> 15a 0.030142 + 11a-> 25a 10b-> 15b 0.029411 + 10a-> 16a 9b-> 14b 0.029151 + 11a-> 27a 10b-> 15b 0.028418 + 10a-> 26a 9b-> 26b 0.026349 + 10a-> 26a 10b-> 15b 0.026297 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022613086 + alpha-alpha-alpha ... -0.000526558 ( 2.3%) + alpha-alpha-beta ... -0.011561962 ( 51.1%) + alpha-beta -beta ... -0.010156494 ( 44.9%) + beta -beta -beta ... -0.000368072 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022613086 + +Final correlation energy ... -0.553502023 +E(CCSD) ... -132.964135500 +E(CCSD(T)) ... -132.986748587 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204357228 sqrt= 1.097432107 +W(HF) = 0.830318427 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 61.434 sec + +Fock Matrix Formation ... 0.249 sec ( 0.4%) +Initial Guess ... 0.041 sec ( 0.1%) +DIIS Solver ... 1.717 sec ( 2.8%) +State Vector Update ... 0.101 sec ( 0.2%) +Sigma-vector construction ... 36.592 sec ( 59.6%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.122 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.037 sec ( 0.1% of sigma) + (2-ext) ... 1.344 sec ( 3.7% of sigma) + (4-ext) ... 24.762 sec ( 67.7% of sigma) + ... 1.557 sec ( 4.3% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.110 sec ( 0.3% of sigma) + Fock-dressing ... 2.480 sec ( 6.8% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.073 sec ( 13.9% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.597 sec ( 12.4% of ALL) + I/O of integral and amplitudes ... 1.215 sec ( 16.0% of (T)) + External N**7 contributions ... 4.343 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.389 sec ( 5.1% of (T)) + N**6 triples energy contributions ... 1.587 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986748586685 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.002536418 -0.001297428 0.002169213 + 2 C : -0.002157386 0.001787094 -0.001628252 + 3 H : 0.000692886 -0.000967199 0.000505985 + 4 N : 0.000134879 -0.001856912 -0.000153498 + 5 H : -0.000696465 0.001148642 0.000381900 + 6 H : 0.000235934 0.000442107 -0.000192752 + 7 H : -0.000746266 0.000743697 -0.001082596 + +Norm of the cartesian gradient ... 0.005744866 +RMS gradient ... 0.001253632 +MAX gradient ... 0.002536418 + +------- +TIMINGS +------- + +Total numerical gradient time ... 902.544 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986748587 Eh +Current gradient norm .... 0.005744866 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.903087377 +Lowest eigenvalues of augmented Hessian: + -0.000067759 0.000086020 0.004526755 0.006810591 0.009320795 +Length of the computed step .... 0.475542971 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000068 + iter: 1 x= -0.000106 g= 3596.212895 f(x)= 0.136141 + iter: 2 x= -0.000132 g= 1630.482250 f(x)= 0.043684 + iter: 3 x= -0.000141 g= 1033.792705 f(x)= 0.008802 + iter: 4 x= -0.000142 g= 906.487411 f(x)= 0.000558 + iter: 5 x= -0.000142 g= 898.109733 f(x)= 0.000003 + iter: 6 x= -0.000142 g= 898.070399 f(x)= 0.000000 + iter: 7 x= -0.000142 g= 898.070396 f(x)= 0.000000 +The output lambda is .... -0.000142 (7 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0750000000 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0196930827 RMS(Int)= 0.0272451047 + Iter 1: RMS(Cart)= 0.0143382783 RMS(Int)= 0.0230744995 + Iter 2: RMS(Cart)= 0.0087962239 RMS(Int)= 0.0129177964 + Iter 3: RMS(Cart)= 0.0051460382 RMS(Int)= 0.0070679334 + Iter 4: RMS(Cart)= 0.0028466325 RMS(Int)= 0.0037156402 + Iter 5: RMS(Cart)= 0.0015022029 RMS(Int)= 0.0018802462 + Iter 6: RMS(Cart)= 0.0007657584 RMS(Int)= 0.0009244694 + Iter 7: RMS(Cart)= 0.0003815767 RMS(Int)= 0.0004462369 + Iter 8: RMS(Cart)= 0.0001875843 RMS(Int)= 0.0002132440 + Iter 9: RMS(Cart)= 0.0000915364 RMS(Int)= 0.0001014603 + Iter 10: RMS(Cart)= 0.0000444986 RMS(Int)= 0.0000482279 + Iter 11: RMS(Cart)= 0.0000215926 RMS(Int)= 0.0000229445 + Iter 12: RMS(Cart)= 0.0000104689 RMS(Int)= 0.0000109350 + Iter 13: RMS(Cart)= 0.0000050739 RMS(Int)= 0.0000052225 + Iter 14: RMS(Cart)= 0.0000024587 RMS(Int)= 0.0000024997 + Iter 15: RMS(Cart)= 0.0000011914 RMS(Int)= 0.0000011991 + Iter 16: RMS(Cart)= 0.0000005773 RMS(Int)= 0.0000005763 + Iter 17: RMS(Cart)= 0.0000002798 RMS(Int)= 0.0000002775 + Iter 18: RMS(Cart)= 0.0000001356 RMS(Int)= 0.0000001338 + Iter 19: RMS(Cart)= 0.0000000657 RMS(Int)= 0.0000000646 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0005177864 0.0000050000 NO + RMS gradient 0.0008458872 0.0001000000 NO + MAX gradient 0.0019700782 0.0003000000 NO + RMS step 0.0750000000 0.0020000000 NO + MAX step 0.2932551403 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0167 Max(Angles) 16.80 + Max(Dihed) 0.00 Max(Improp) 1.13 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2121 0.001970 -0.0010 1.2111 + 2. B(H 2,C 1) 1.0619 -0.001264 0.0039 1.0658 + 3. B(H 4,N 3) 1.0243 -0.001296 -0.0000 1.0243 + 4. B(H 5,N 3) 1.0258 -0.000053 0.0004 1.0262 + 5. B(H 6,N 3) 2.3002 -0.000030 0.0167 2.3169 + 6. B(H 6,C 0) 1.0677 -0.001471 0.0051 1.0729 + 7. L(C 1,C 0,H 6, 2) 180.02 -0.000342 1.36 181.37 + 8. L(C 1,C 0,H 6, 1) 181.46 0.000803 -0.90 180.57 + 9. L(C 0,C 1,H 2, 1) 179.99 -0.000305 0.99 180.98 + 10. L(C 0,C 1,H 2, 2) 180.07 0.000180 0.47 180.54 + 11. A(H 4,N 3,H 6) 125.82 -0.000082 1.14 126.96 + 12. A(H 5,N 3,H 6) 126.23 -0.000401 -0.63 125.60 + 13. A(H 4,N 3,H 5) 103.03 0.000026 -0.10 102.94 + 14. L(C 0,H 6,N 3,H 4, 2) 173.91 0.000063 16.80 190.71 + 15. L(C 0,H 6,N 3,H 4, 1) 179.29 0.000216 -1.58 177.71 + 16. I(H 4,H 6,H 5,N 3) 23.23 0.001007 -1.13 22.10 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 27 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.891122 0.372727 -0.193381 + C -1.677677 1.061778 -0.804394 + H -2.358698 1.679176 -1.343806 + N 1.220154 -1.678090 1.484729 + H 1.958209 -2.256996 1.073213 + H 1.522642 -1.579846 2.460443 + H -0.207709 -0.237995 0.364296 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.683977 0.704353 -0.365437 + 1 C 6.0000 0 12.011 -3.170350 2.006469 -1.520084 + 2 H 1.0000 0 1.008 -4.457293 3.173183 -2.539425 + 3 N 7.0000 0 14.007 2.305756 -3.171130 2.805730 + 4 H 1.0000 0 1.008 3.700478 -4.265105 2.028078 + 5 H 1.0000 0 1.008 2.877376 -2.985477 4.649563 + 6 H 1.0000 0 1.008 -0.392512 -0.449745 0.688420 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211113564439 0.00000000 0.00000000 + H 2 1 0 1.065802504862 179.15172775 0.00000000 + N 1 2 3 3.388124283917 177.37493806 200.14197807 + H 4 1 2 1.024306470670 126.30680569 82.72823616 + H 4 1 2 1.026240113907 126.62917621 235.87306781 + H 1 2 3 1.072864831790 178.86984972 122.76599344 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288672953866 0.00000000 0.00000000 + H 2 1 0 2.014074847037 179.15172775 0.00000000 + N 1 2 3 6.402627004291 177.37493806 200.14197807 + H 4 1 2 1.935658706770 126.30680569 82.72823616 + H 4 1 2 1.939312762928 126.62917621 235.87306781 + H 1 2 3 2.027420710798 178.86984972 122.76599344 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1339 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4319 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 137 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.087890267711 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.856e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4368425152 0.000000000000 0.00146973 0.00004995 0.0201596 0.7000 + 1 -132.4371141930 -0.000271677796 0.00121550 0.00004220 0.0163060 0.7000 + ***Turning on DIIS*** + 2 -132.4373416191 -0.000227426081 0.00287782 0.00010530 0.0129170 0.0000 + 3 -132.4383378916 -0.000996272464 0.00063763 0.00002716 0.0039364 0.0000 + 4 -132.4380157399 0.000322151680 0.00055027 0.00002045 0.0018260 0.0000 + 5 -132.4380818652 -0.000066125321 0.00043852 0.00001509 0.0013987 0.0000 + 6 -132.4380696397 0.000012225504 0.00036229 0.00001022 0.0010826 0.0000 + 7 -132.4380503580 0.000019281659 0.00062476 0.00001574 0.0008706 0.0000 + 8 -132.4379568226 0.000093535474 0.00080324 0.00001981 0.0005562 0.0000 + 9 -132.4380772513 -0.000120428738 0.00036570 0.00000864 0.0001944 0.0000 + 10 -132.4381390465 -0.000061795165 0.00010741 0.00000244 0.0000637 0.0000 + 11 -132.4381627105 -0.000023664041 0.00004674 0.00000105 0.0000304 0.0000 + 12 -132.4381712099 -0.000008499344 0.00000766 0.00000019 0.0000098 0.0000 + 13 -132.4381697495 0.000001460322 0.00000188 0.00000007 0.0000028 0.0000 + 14 -132.4381716538 -0.000001904245 0.00000066 0.00000002 0.0000011 0.0000 + 15 -132.4381717806 -0.000000126875 0.00000024 0.00000001 0.0000010 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 16 CYCLES * + ***************************************************** + +Total Energy : -132.43817110 Eh -3603.82585 eV + Last Energy change ... 6.8435e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.1006e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759266 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009266 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577186 a.u. -423.877 eV + 1( 2) : -11.224016 a.u. -305.421 eV + 2( 2) : -11.220342 a.u. -305.321 eV + 3( 2) : -1.055125 a.u. -28.711 eV + 4( 2) : -1.007363 a.u. -27.412 eV + 5( 2) : -0.745165 a.u. -20.277 eV + 6( 2) : -0.657966 a.u. -17.904 eV + 7( 2) : -0.634453 a.u. -17.264 eV + 8( 2) : -0.479637 a.u. -13.052 eV + 9( 2) : -0.389532 a.u. -10.600 eV + 10( 2) : -0.389474 a.u. -10.598 eV + 11( 1) : -0.184874 a.u. -5.031 eV alpha= -14.451 beta= 4.389 + 12( 0) : 0.126726 a.u. 3.448 eV + 13( 0) : 0.168196 a.u. 4.577 eV + 14( 0) : 0.189785 a.u. 5.164 eV + 15( 0) : 0.192338 a.u. 5.234 eV + 16( 0) : 0.198727 a.u. 5.408 eV + 17( 0) : 0.260552 a.u. 7.090 eV + 18( 0) : 0.342267 a.u. 9.314 eV + 19( 0) : 0.410865 a.u. 11.180 eV + 20( 0) : 0.428652 a.u. 11.664 eV + 21( 0) : 0.446964 a.u. 12.163 eV + 22( 0) : 0.478987 a.u. 13.034 eV + 23( 0) : 0.544735 a.u. 14.823 eV + 24( 0) : 0.553539 a.u. 15.063 eV + 25( 0) : 0.568295 a.u. 15.464 eV + 26( 0) : 0.604528 a.u. 16.450 eV + 27( 0) : 0.625101 a.u. 17.010 eV + 28( 0) : 0.637960 a.u. 17.360 eV + 29( 0) : 0.669840 a.u. 18.227 eV + 30( 0) : 0.698529 a.u. 19.008 eV + 31( 0) : 0.789467 a.u. 21.482 eV + 32( 0) : 0.789496 a.u. 21.483 eV + 33( 0) : 0.796095 a.u. 21.663 eV + 34( 0) : 0.801667 a.u. 21.814 eV + 35( 0) : 0.807114 a.u. 21.963 eV + 36( 0) : 0.836083 a.u. 22.751 eV + 37( 0) : 0.850930 a.u. 23.155 eV + 38( 0) : 0.889975 a.u. 24.217 eV + 39( 0) : 0.951704 a.u. 25.897 eV + 40( 0) : 1.040742 a.u. 28.320 eV + 41( 0) : 1.078275 a.u. 29.341 eV + 42( 0) : 1.096731 a.u. 29.844 eV + 43( 0) : 1.111805 a.u. 30.254 eV + 44( 0) : 1.112234 a.u. 30.265 eV + 45( 0) : 1.144148 a.u. 31.134 eV + 46( 0) : 1.174869 a.u. 31.970 eV + 47( 0) : 1.352017 a.u. 36.790 eV + 48( 0) : 1.406108 a.u. 38.262 eV + 49( 0) : 1.421465 a.u. 38.680 eV + 50( 0) : 1.481149 a.u. 40.304 eV + 51( 0) : 1.493274 a.u. 40.634 eV + 52( 0) : 1.500869 a.u. 40.841 eV + 53( 0) : 1.553697 a.u. 42.278 eV + 54( 0) : 1.627185 a.u. 44.278 eV + 55( 0) : 1.679128 a.u. 45.691 eV + 56( 0) : 1.712217 a.u. 46.592 eV + 57( 0) : 1.731061 a.u. 47.105 eV + 58( 0) : 1.807723 a.u. 49.191 eV + 59( 0) : 1.854615 a.u. 50.467 eV + 60( 0) : 1.958271 a.u. 53.287 eV + 61( 0) : 2.077258 a.u. 56.525 eV + 62( 0) : 2.343155 a.u. 63.760 eV + 63( 0) : 2.347913 a.u. 63.890 eV + 64( 0) : 2.509705 a.u. 68.293 eV + 65( 0) : 2.567922 a.u. 69.877 eV + 66( 0) : 2.653905 a.u. 72.216 eV + 67( 0) : 2.728908 a.u. 74.257 eV + 68( 0) : 2.729201 a.u. 74.265 eV + 69( 0) : 2.730743 a.u. 74.307 eV + 70( 0) : 2.793500 a.u. 76.015 eV + 71( 0) : 2.796171 a.u. 76.088 eV + 72( 0) : 2.839277 a.u. 77.261 eV + 73( 0) : 2.839277 a.u. 77.261 eV + 74( 0) : 3.037142 a.u. 82.645 eV + 75( 0) : 3.038658 a.u. 82.686 eV + 76( 0) : 3.178265 a.u. 86.485 eV + 77( 0) : 3.179950 a.u. 86.531 eV + 78( 0) : 3.226660 a.u. 87.802 eV + 79( 0) : 3.231902 a.u. 87.945 eV + 80( 0) : 3.235086 a.u. 88.031 eV + 81( 0) : 3.243674 a.u. 88.265 eV + 82( 0) : 3.243707 a.u. 88.266 eV + 83( 0) : 3.253543 a.u. 88.533 eV + 84( 0) : 3.253547 a.u. 88.534 eV + 85( 0) : 3.276316 a.u. 89.153 eV + 86( 0) : 3.299506 a.u. 89.784 eV + 87( 0) : 3.316809 a.u. 90.255 eV + 88( 0) : 3.316851 a.u. 90.256 eV + 89( 0) : 3.428098 a.u. 93.283 eV + 90( 0) : 3.438747 a.u. 93.573 eV + 91( 0) : 3.482437 a.u. 94.762 eV + 92( 0) : 3.485445 a.u. 94.844 eV + 93( 0) : 3.495048 a.u. 95.105 eV + 94( 0) : 3.498906 a.u. 95.210 eV + 95( 0) : 3.534338 a.u. 96.174 eV + 96( 0) : 3.624534 a.u. 98.629 eV + 97( 0) : 3.676937 a.u. 100.055 eV + 98( 0) : 3.752084 a.u. 102.099 eV + 99( 0) : 3.773444 a.u. 102.681 eV + 100( 0) : 3.774474 a.u. 102.709 eV + 101( 0) : 3.889390 a.u. 105.836 eV + 102( 0) : 3.920605 a.u. 106.685 eV + 103( 0) : 3.920772 a.u. 106.690 eV + 104( 0) : 3.983714 a.u. 108.402 eV + 105( 0) : 4.052093 a.u. 110.263 eV + 106( 0) : 4.107068 a.u. 111.759 eV + 107( 0) : 4.147256 a.u. 112.853 eV + 108( 0) : 4.178064 a.u. 113.691 eV + 109( 0) : 4.182798 a.u. 113.820 eV + 110( 0) : 4.240090 a.u. 115.379 eV + 111( 0) : 4.301057 a.u. 117.038 eV + 112( 0) : 4.332433 a.u. 117.891 eV + 113( 0) : 4.364864 a.u. 118.774 eV + 114( 0) : 4.467844 a.u. 121.576 eV + 115( 0) : 4.515847 a.u. 122.882 eV + 116( 0) : 4.518295 a.u. 122.949 eV + 117( 0) : 4.519464 a.u. 122.981 eV + 118( 0) : 4.602345 a.u. 125.236 eV + 119( 0) : 4.617503 a.u. 125.649 eV + 120( 0) : 4.821820 a.u. 131.208 eV + 121( 0) : 4.910819 a.u. 133.630 eV + 122( 0) : 4.912264 a.u. 133.669 eV + 123( 0) : 4.941574 a.u. 134.467 eV + 124( 0) : 5.013014 a.u. 136.411 eV + 125( 0) : 5.021065 a.u. 136.630 eV + 126( 0) : 5.144166 a.u. 139.980 eV + 127( 0) : 5.356759 a.u. 145.765 eV + 128( 0) : 5.626016 a.u. 153.092 eV + 129( 0) : 5.786095 a.u. 157.448 eV + 130( 0) : 5.805881 a.u. 157.986 eV + 131( 0) : 5.808638 a.u. 158.061 eV + 132( 0) : 5.821867 a.u. 158.421 eV + 133( 0) : 5.863940 a.u. 159.566 eV + 134( 0) : 6.010699 a.u. 163.559 eV + 135( 0) : 6.142815 a.u. 167.155 eV + 136( 0) : 6.202444 a.u. 168.777 eV + 137( 0) : 6.253503 a.u. 170.166 eV + 138( 0) : 6.335901 a.u. 172.409 eV + 139( 0) : 6.345787 a.u. 172.678 eV + 140( 0) : 6.427235 a.u. 174.894 eV + 141( 0) : 6.872095 a.u. 186.999 eV + 142( 0) : 7.152863 a.u. 194.639 eV + 143( 0) : 9.747654 a.u. 265.247 eV + 144( 0) : 11.737304 a.u. 319.388 eV + 145( 0) : 16.752109 a.u. 455.848 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.242 sec +Reference energy ... -132.433207784 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 15.897 sec +AO-integral generation ... 0.245 sec +Half transformation ... 2.542 sec +K-integral sorting ... 3.753 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 366748 b 0 skpd 0.046 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.054 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.046 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.052 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.494 sec +AO-integral generation ... 0.308 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.103 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.085 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.130 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064394331 +EMP2(bb)= -0.048631618 +EMP2(ab)= -0.386189650 +EMP2(a) = -0.001619646 +EMP2(b) = -0.001580636 + +Initial guess performed in 0.043 sec +E(0) ... -132.433207784 +E(MP2) ... -0.502415881 +Initial E(tot) ... -132.935623665 + ... 0.170835307 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935670957 -0.502463173 -0.000047292 0.021644109 4.10 0.027425033 + *** Turning on DIIS *** + 1 -132.946363895 -0.513156111 -0.010692938 0.007923013 2.81 0.045406386 + 2 -132.959607040 -0.526399256 -0.013243145 0.003856444 2.88 0.050484871 + 3 -132.962982429 -0.529774645 -0.003375389 0.001975204 2.89 0.055057663 + 4 -132.963920597 -0.530712813 -0.000938168 0.000576741 2.87 0.056699522 + 5 -132.964055050 -0.530847266 -0.000134453 0.000187753 2.89 0.056994198 + 6 -132.964081136 -0.530873353 -0.000026087 0.000075583 2.93 0.056978521 + 7 -132.964082652 -0.530874869 -0.000001516 0.000037626 2.94 0.056942276 + 8 -132.964081807 -0.530874024 0.000000845 0.000020147 2.92 0.056925267 + 9 -132.964081447 -0.530873664 0.000000360 0.000015836 2.91 0.056919113 + 10 -132.964081342 -0.530873559 0.000000105 0.000012934 2.92 0.056917978 + 11 -132.964081286 -0.530873502 0.000000056 0.000010615 2.93 0.056918698 + 12 -132.964081376 -0.530873592 -0.000000090 0.000007931 2.91 0.056919515 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433207784 +E(CORR) ... -0.530873592 +E(TOT) ... -132.964081376 +Singles norm **1/2 ... 0.056919515 ( 0.031222073, 0.025697442) +T1 diagnostic ... 0.013805010 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.081521 + 10a-> 14a 9b-> 14b 0.072846 + 11a-> 15a 9b-> 14b 0.048197 + 10a-> 14a 10b-> 15b 0.046499 + 10a-> 26a 9b-> 14b 0.039305 + 10a-> 14a 9b-> 26b 0.037825 + 11a-> 15a 10b-> 25b 0.034474 + 10b-> 15b 9b-> 14b 0.031001 + 10b-> 14b 9b-> 15b 0.031001 + 11a-> 14a 10a-> 15a 0.030026 + 11a-> 15a 10a-> 14a 0.030026 + 11a-> 15a 10b-> 24b 0.028447 + 10a-> 16a 9b-> 14b 0.028285 + 11a-> 27a 10b-> 15b 0.028038 + 11a-> 25a 10b-> 15b 0.027059 + 10a-> 26a 9b-> 26b 0.025984 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022603965 + alpha-alpha-alpha ... -0.000526133 ( 2.3%) + alpha-alpha-beta ... -0.011557816 ( 51.1%) + alpha-beta -beta ... -0.010152272 ( 44.9%) + beta -beta -beta ... -0.000367744 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022603965 + +Final correlation energy ... -0.553477557 +E(CCSD) ... -132.964081376 +E(CCSD(T)) ... -132.986685341 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204439397 sqrt= 1.097469543 +W(HF) = 0.830261782 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 64.230 sec + +Fock Matrix Formation ... 0.242 sec ( 0.4%) +Initial Guess ... 0.043 sec ( 0.1%) +DIIS Solver ... 1.745 sec ( 2.7%) +State Vector Update ... 0.106 sec ( 0.2%) +Sigma-vector construction ... 37.056 sec ( 57.7%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.121 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.038 sec ( 0.1% of sigma) + (2-ext) ... 1.344 sec ( 3.6% of sigma) + (4-ext) ... 25.345 sec ( 68.4% of sigma) + ... 1.545 sec ( 4.2% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.114 sec ( 0.3% of sigma) + Fock-dressing ... 2.395 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.051 sec ( 13.6% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.581 sec ( 11.8% of ALL) + I/O of integral and amplitudes ... 1.211 sec ( 16.0% of (T)) + External N**7 contributions ... 4.322 sec ( 57.0% of (T)) + Internal N**7 contributions ... 0.391 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.588 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986685341124 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001347700 0.001031705 -0.002193306 + 2 C : 0.000589593 -0.001520352 0.001047415 + 3 H : -0.000958278 0.001352230 -0.000760320 + 4 N : -0.000147201 -0.002202876 -0.000546121 + 5 H : -0.000566331 0.001217433 0.000551312 + 6 H : 0.000410792 0.000460518 -0.000009594 + 7 H : 0.002019125 -0.000338658 0.001910614 + +Norm of the cartesian gradient ... 0.005502245 +RMS gradient ... 0.001200688 +MAX gradient ... 0.002202876 + +------- +TIMINGS +------- + +Total numerical gradient time ... 934.721 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986685341 Eh +Current gradient norm .... 0.005502245 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.935729380 +Lowest eigenvalues of augmented Hessian: + -0.000150857 0.000386457 0.004490021 0.007221535 0.008108280 +Length of the computed step .... 0.376945272 +Warning: the length of the step is outside the trust region - taking restricted step instead +The input lambda is .... -0.000151 + iter: 1 x= -0.000239 g= 588.085914 f(x)= 0.052088 + iter: 2 x= -0.000273 g= 351.386327 f(x)= 0.011678 + iter: 3 x= -0.000276 g= 295.747898 f(x)= 0.000960 + iter: 4 x= -0.000276 g= 290.962054 f(x)= 0.000008 + iter: 5 x= -0.000276 g= 290.922957 f(x)= 0.000000 + iter: 6 x= -0.000276 g= 290.922954 f(x)= 0.000000 +The output lambda is .... -0.000276 (6 iterations) +The final length of the internal step .... 0.300000000 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0750000000 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0395180826 RMS(Int)= 0.0471402757 + Iter 1: RMS(Cart)= 0.0107199209 RMS(Int)= 0.0179012207 + Iter 2: RMS(Cart)= 0.0049691332 RMS(Int)= 0.0077333181 + Iter 3: RMS(Cart)= 0.0021514279 RMS(Int)= 0.0030455872 + Iter 4: RMS(Cart)= 0.0008598412 RMS(Int)= 0.0010966327 + Iter 5: RMS(Cart)= 0.0003300283 RMS(Int)= 0.0003764018 + Iter 6: RMS(Cart)= 0.0001275327 RMS(Int)= 0.0001314258 + Iter 7: RMS(Cart)= 0.0000514703 RMS(Int)= 0.0000501474 + Iter 8: RMS(Cart)= 0.0000219986 RMS(Int)= 0.0000214764 + Iter 9: RMS(Cart)= 0.0000098953 RMS(Int)= 0.0000099767 + Iter 10: RMS(Cart)= 0.0000046182 RMS(Int)= 0.0000048138 + Iter 11: RMS(Cart)= 0.0000022071 RMS(Int)= 0.0000023556 + Iter 12: RMS(Cart)= 0.0000010702 RMS(Int)= 0.0000011581 + Iter 13: RMS(Cart)= 0.0000005234 RMS(Int)= 0.0000005703 + Iter 14: RMS(Cart)= 0.0000002573 RMS(Int)= 0.0000002810 + Iter 15: RMS(Cart)= 0.0000001268 RMS(Int)= 0.0000001385 + Iter 16: RMS(Cart)= 0.0000000626 RMS(Int)= 0.0000000683 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change 0.0000632456 0.0000050000 NO + RMS gradient 0.0009279871 0.0001000000 NO + MAX gradient 0.0025755697 0.0003000000 NO + RMS step 0.0750000000 0.0020000000 NO + MAX step 0.2835232971 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0287 Max(Angles) 16.24 + Max(Dihed) 0.00 Max(Improp) 0.73 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2111 -0.000001 -0.0010 1.2101 + 2. B(H 2,C 1) 1.0658 0.001780 0.0013 1.0671 + 3. B(H 4,N 3) 1.0243 -0.001295 0.0098 1.0341 + 4. B(H 5,N 3) 1.0262 0.000155 0.0013 1.0275 + 5. B(H 6,N 3) 2.3169 0.000128 -0.0287 2.2882 + 6. B(H 6,C 0) 1.0729 0.002576 -0.0007 1.0721 + 7. L(C 1,C 0,H 6, 2) 181.37 0.000554 0.18 181.55 + 8. L(C 1,C 0,H 6, 1) 180.57 -0.000204 0.06 180.63 + 9. L(C 0,C 1,H 2, 1) 180.98 0.000431 -0.85 180.13 + 10. L(C 0,C 1,H 2, 2) 180.54 -0.000184 0.08 180.62 + 11. A(H 4,N 3,H 6) 126.95 0.000054 -1.38 125.57 + 12. A(H 5,N 3,H 6) 125.59 -0.000428 2.26 127.85 + 13. A(H 4,N 3,H 5) 102.93 -0.000134 -0.32 102.61 + 14. L(C 0,H 6,N 3,H 4, 2) 190.71 0.000164 -16.24 174.47 + 15. L(C 0,H 6,N 3,H 4, 1) 177.71 -0.000383 3.51 181.22 + 16. I(H 4,H 6,H 5,N 3) 22.09 0.001146 -0.73 21.37 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 28 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.894846 0.333450 -0.213412 + C -1.663933 1.069814 -0.788414 + H -2.337544 1.717602 -1.303557 + N 1.210692 -1.655691 1.489302 + H 1.960179 -2.238650 1.079698 + H 1.519020 -1.546374 2.463373 + H -0.227771 -0.319395 0.314110 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.691013 0.630128 -0.403291 + 1 C 6.0000 0 12.011 -3.144378 2.021655 -1.489886 + 2 H 1.0000 0 1.008 -4.417317 3.245796 -2.463367 + 3 N 7.0000 0 14.007 2.287877 -3.128802 2.814374 + 4 H 1.0000 0 1.008 3.704202 -4.230436 2.040333 + 5 H 1.0000 0 1.008 2.870532 -2.922223 4.655100 + 6 H 1.0000 0 1.008 -0.430425 -0.603569 0.593582 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.210104946279 0.00000000 0.00000000 + H 2 1 0 1.067123964071 179.49350969 0.00000000 + N 1 2 3 3.359941599228 177.89472083 158.42064358 + H 4 1 2 1.034092762614 125.95855189 195.45158318 + H 4 1 2 1.027535626246 127.26167864 348.35512546 + H 1 2 3 1.072135610674 178.76703054 193.74992690 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.286766941770 0.00000000 0.00000000 + H 2 1 0 2.016572043038 179.49350969 0.00000000 + N 1 2 3 6.349369448511 177.89472083 158.42064358 + H 4 1 2 1.954152118410 125.95855189 195.45158318 + H 4 1 2 1.941760926451 127.26167864 348.35512546 + H 1 2 3 2.026042682598 178.76703054 193.74992690 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1339 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4326 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 137 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.186007563979 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.789e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4361542991 0.000000000000 0.00141167 0.00005150 0.0214282 0.7000 + 1 -132.4365460093 -0.000391710168 0.00112014 0.00004185 0.0173243 0.7000 + ***Turning on DIIS*** + 2 -132.4368711983 -0.000325188995 0.00259075 0.00010263 0.0137176 0.0000 + 3 -132.4383560328 -0.001484834496 0.00063160 0.00002659 0.0041639 0.0000 + 4 -132.4377991275 0.000556905264 0.00053299 0.00001902 0.0012737 0.0000 + 5 -132.4381148859 -0.000315758385 0.00051011 0.00001714 0.0004706 0.0000 + 6 -132.4379383575 0.000176528356 0.00009776 0.00000367 0.0002396 0.0000 + 7 -132.4379514378 -0.000013080270 0.00008602 0.00000234 0.0002082 0.0000 + 8 -132.4380293068 -0.000077868946 0.00015643 0.00000394 0.0001783 0.0000 + 9 -132.4379402279 0.000089078826 0.00015425 0.00000376 0.0001228 0.0000 + 10 -132.4379606059 -0.000020377999 0.00008432 0.00000206 0.0000649 0.0000 + 11 -132.4379531403 0.000007465666 0.00003471 0.00000084 0.0000307 0.0000 + 12 -132.4379464780 0.000006662215 0.00001413 0.00000031 0.0000133 0.0000 + 13 -132.4379411259 0.000005352104 0.00000396 0.00000011 0.0000051 0.0000 + 14 -132.4379425737 -0.000001447719 0.00000088 0.00000004 0.0000013 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 15 CYCLES * + ***************************************************** + +Total Energy : -132.43794246 Eh -3603.81963 eV + Last Energy change ... 1.0917e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.3294e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759425 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009425 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.578825 a.u. -423.921 eV + 1( 2) : -11.223269 a.u. -305.401 eV + 2( 2) : -11.219492 a.u. -305.298 eV + 3( 2) : -1.053183 a.u. -28.659 eV + 4( 2) : -1.007271 a.u. -27.409 eV + 5( 2) : -0.744560 a.u. -20.261 eV + 6( 2) : -0.657712 a.u. -17.897 eV + 7( 2) : -0.631824 a.u. -17.193 eV + 8( 2) : -0.480185 a.u. -13.066 eV + 9( 2) : -0.389400 a.u. -10.596 eV + 10( 2) : -0.389355 a.u. -10.595 eV + 11( 1) : -0.185159 a.u. -5.038 eV alpha= -14.463 beta= 4.386 + 12( 0) : 0.126214 a.u. 3.434 eV + 13( 0) : 0.168359 a.u. 4.581 eV + 14( 0) : 0.190212 a.u. 5.176 eV + 15( 0) : 0.192993 a.u. 5.252 eV + 16( 0) : 0.198226 a.u. 5.394 eV + 17( 0) : 0.260782 a.u. 7.096 eV + 18( 0) : 0.344492 a.u. 9.374 eV + 19( 0) : 0.410977 a.u. 11.183 eV + 20( 0) : 0.427908 a.u. 11.644 eV + 21( 0) : 0.447073 a.u. 12.165 eV + 22( 0) : 0.478896 a.u. 13.031 eV + 23( 0) : 0.543209 a.u. 14.781 eV + 24( 0) : 0.557017 a.u. 15.157 eV + 25( 0) : 0.565564 a.u. 15.390 eV + 26( 0) : 0.605032 a.u. 16.464 eV + 27( 0) : 0.625513 a.u. 17.021 eV + 28( 0) : 0.636271 a.u. 17.314 eV + 29( 0) : 0.669280 a.u. 18.212 eV + 30( 0) : 0.696925 a.u. 18.964 eV + 31( 0) : 0.789777 a.u. 21.491 eV + 32( 0) : 0.789834 a.u. 21.492 eV + 33( 0) : 0.799783 a.u. 21.763 eV + 34( 0) : 0.801212 a.u. 21.802 eV + 35( 0) : 0.804296 a.u. 21.886 eV + 36( 0) : 0.837721 a.u. 22.796 eV + 37( 0) : 0.850353 a.u. 23.139 eV + 38( 0) : 0.894196 a.u. 24.332 eV + 39( 0) : 0.952422 a.u. 25.917 eV + 40( 0) : 1.043590 a.u. 28.398 eV + 41( 0) : 1.078836 a.u. 29.357 eV + 42( 0) : 1.097673 a.u. 29.869 eV + 43( 0) : 1.112364 a.u. 30.269 eV + 44( 0) : 1.112470 a.u. 30.272 eV + 45( 0) : 1.143651 a.u. 31.120 eV + 46( 0) : 1.175089 a.u. 31.976 eV + 47( 0) : 1.356738 a.u. 36.919 eV + 48( 0) : 1.401612 a.u. 38.140 eV + 49( 0) : 1.424457 a.u. 38.761 eV + 50( 0) : 1.475510 a.u. 40.151 eV + 51( 0) : 1.495067 a.u. 40.683 eV + 52( 0) : 1.509113 a.u. 41.065 eV + 53( 0) : 1.551604 a.u. 42.221 eV + 54( 0) : 1.618275 a.u. 44.036 eV + 55( 0) : 1.675920 a.u. 45.604 eV + 56( 0) : 1.718126 a.u. 46.753 eV + 57( 0) : 1.737160 a.u. 47.271 eV + 58( 0) : 1.806450 a.u. 49.156 eV + 59( 0) : 1.847021 a.u. 50.260 eV + 60( 0) : 1.974822 a.u. 53.738 eV + 61( 0) : 2.083470 a.u. 56.694 eV + 62( 0) : 2.343067 a.u. 63.758 eV + 63( 0) : 2.348123 a.u. 63.896 eV + 64( 0) : 2.512457 a.u. 68.367 eV + 65( 0) : 2.568579 a.u. 69.895 eV + 66( 0) : 2.655943 a.u. 72.272 eV + 67( 0) : 2.729720 a.u. 74.279 eV + 68( 0) : 2.729882 a.u. 74.284 eV + 69( 0) : 2.732422 a.u. 74.353 eV + 70( 0) : 2.794966 a.u. 76.055 eV + 71( 0) : 2.798148 a.u. 76.141 eV + 72( 0) : 2.839430 a.u. 77.265 eV + 73( 0) : 2.839430 a.u. 77.265 eV + 74( 0) : 3.037659 a.u. 82.659 eV + 75( 0) : 3.039915 a.u. 82.720 eV + 76( 0) : 3.173920 a.u. 86.367 eV + 77( 0) : 3.180092 a.u. 86.535 eV + 78( 0) : 3.227398 a.u. 87.822 eV + 79( 0) : 3.231304 a.u. 87.928 eV + 80( 0) : 3.235334 a.u. 88.038 eV + 81( 0) : 3.244114 a.u. 88.277 eV + 82( 0) : 3.244138 a.u. 88.277 eV + 83( 0) : 3.254439 a.u. 88.558 eV + 84( 0) : 3.254440 a.u. 88.558 eV + 85( 0) : 3.277119 a.u. 89.175 eV + 86( 0) : 3.291238 a.u. 89.559 eV + 87( 0) : 3.317203 a.u. 90.266 eV + 88( 0) : 3.317208 a.u. 90.266 eV + 89( 0) : 3.435861 a.u. 93.495 eV + 90( 0) : 3.444731 a.u. 93.736 eV + 91( 0) : 3.483119 a.u. 94.780 eV + 92( 0) : 3.484419 a.u. 94.816 eV + 93( 0) : 3.495863 a.u. 95.127 eV + 94( 0) : 3.496568 a.u. 95.146 eV + 95( 0) : 3.530062 a.u. 96.058 eV + 96( 0) : 3.632840 a.u. 98.855 eV + 97( 0) : 3.672205 a.u. 99.926 eV + 98( 0) : 3.747036 a.u. 101.962 eV + 99( 0) : 3.767400 a.u. 102.516 eV + 100( 0) : 3.772350 a.u. 102.651 eV + 101( 0) : 3.889012 a.u. 105.825 eV + 102( 0) : 3.920930 a.u. 106.694 eV + 103( 0) : 3.921175 a.u. 106.701 eV + 104( 0) : 3.978480 a.u. 108.260 eV + 105( 0) : 4.055892 a.u. 110.366 eV + 106( 0) : 4.105545 a.u. 111.718 eV + 107( 0) : 4.142478 a.u. 112.723 eV + 108( 0) : 4.173744 a.u. 113.573 eV + 109( 0) : 4.188674 a.u. 113.980 eV + 110( 0) : 4.241190 a.u. 115.409 eV + 111( 0) : 4.304598 a.u. 117.134 eV + 112( 0) : 4.335163 a.u. 117.966 eV + 113( 0) : 4.361579 a.u. 118.685 eV + 114( 0) : 4.463213 a.u. 121.450 eV + 115( 0) : 4.511024 a.u. 122.751 eV + 116( 0) : 4.519627 a.u. 122.985 eV + 117( 0) : 4.520373 a.u. 123.006 eV + 118( 0) : 4.605727 a.u. 125.328 eV + 119( 0) : 4.610174 a.u. 125.449 eV + 120( 0) : 4.823006 a.u. 131.241 eV + 121( 0) : 4.911418 a.u. 133.646 eV + 122( 0) : 4.913602 a.u. 133.706 eV + 123( 0) : 4.938499 a.u. 134.383 eV + 124( 0) : 5.012872 a.u. 136.407 eV + 125( 0) : 5.019074 a.u. 136.576 eV + 126( 0) : 5.135447 a.u. 139.743 eV + 127( 0) : 5.378500 a.u. 146.356 eV + 128( 0) : 5.616023 a.u. 152.820 eV + 129( 0) : 5.764327 a.u. 156.855 eV + 130( 0) : 5.796710 a.u. 157.737 eV + 131( 0) : 5.809463 a.u. 158.084 eV + 132( 0) : 5.812253 a.u. 158.159 eV + 133( 0) : 5.839534 a.u. 158.902 eV + 134( 0) : 5.991598 a.u. 163.040 eV + 135( 0) : 6.138301 a.u. 167.032 eV + 136( 0) : 6.193462 a.u. 168.533 eV + 137( 0) : 6.238768 a.u. 169.765 eV + 138( 0) : 6.335863 a.u. 172.408 eV + 139( 0) : 6.346559 a.u. 172.699 eV + 140( 0) : 6.429271 a.u. 174.949 eV + 141( 0) : 6.880528 a.u. 187.229 eV + 142( 0) : 7.141435 a.u. 194.328 eV + 143( 0) : 9.767656 a.u. 265.791 eV + 144( 0) : 11.674495 a.u. 317.679 eV + 145( 0) : 16.785236 a.u. 456.749 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.252 sec +Reference energy ... -132.432957543 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131713 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.164 sec +AO-integral generation ... 0.248 sec +Half transformation ... 1.516 sec +K-integral sorting ... 3.564 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 367025 b 0 skpd 0.045 s ( 0.000 ms/b) +: 486275 b 0 skpd 0.052 s ( 0.000 ms/b) +: 280900 b 0 skpd 0.043 s ( 0.000 ms/b) +: 87450 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176225 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194775 b 0 skpd 0.052 s ( 0.000 ms/b) +: 59625 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62275 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33125 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7950 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.533 sec +AO-integral generation ... 0.303 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.101 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.099 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.127 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064422531 +EMP2(bb)= -0.048656645 +EMP2(ab)= -0.386335722 +EMP2(a) = -0.001623429 +EMP2(b) = -0.001583413 + +Initial guess performed in 0.042 sec +E(0) ... -132.432957543 +E(MP2) ... -0.502621740 +Initial E(tot) ... -132.935579284 + ... 0.171001310 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935626813 -0.502669269 -0.000047529 0.021950656 4.19 0.027488860 + *** Turning on DIIS *** + 1 -132.946341138 -0.513383595 -0.010714326 0.008063077 2.81 0.045464086 + 2 -132.959604013 -0.526646470 -0.013262875 0.003925200 2.88 0.050572170 + 3 -132.962992170 -0.530034627 -0.003388157 0.002011595 2.90 0.055159480 + 4 -132.963931490 -0.530973947 -0.000939320 0.000589040 2.89 0.056808575 + 5 -132.964065783 -0.531108239 -0.000134293 0.000193988 2.91 0.057106703 + 6 -132.964092001 -0.531134457 -0.000026218 0.000078713 2.92 0.057092498 + 7 -132.964093536 -0.531135993 -0.000001535 0.000039939 2.92 0.057056206 + 8 -132.964092660 -0.531135116 0.000000877 0.000021168 2.95 0.057038958 + 9 -132.964092283 -0.531134739 0.000000377 0.000015962 2.95 0.057032745 + 10 -132.964092176 -0.531134633 0.000000107 0.000013041 2.92 0.057031661 + 11 -132.964092124 -0.531134581 0.000000052 0.000010704 2.91 0.057032405 + 12 -132.964092218 -0.531134674 -0.000000094 0.000007993 2.91 0.057033228 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.432957543 +E(CORR) ... -0.531134674 +E(TOT) ... -132.964092218 +Singles norm **1/2 ... 0.057033228 ( 0.031297681, 0.025735547) +T1 diagnostic ... 0.013832590 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083194 + 10a-> 14a 9b-> 14b 0.073060 + 11a-> 15a 9b-> 14b 0.049607 + 10a-> 14a 10b-> 15b 0.047365 + 10a-> 26a 9b-> 14b 0.039843 + 10a-> 14a 9b-> 26b 0.038041 + 11a-> 15a 10b-> 25b 0.036826 + 10b-> 14b 9b-> 15b 0.030871 + 10b-> 15b 9b-> 14b 0.030871 + 10a-> 16a 9b-> 14b 0.030842 + 11a-> 25a 10b-> 15b 0.029762 + 11a-> 14a 10a-> 15a 0.029700 + 11a-> 15a 10a-> 14a 0.029700 + 11a-> 27a 10b-> 15b 0.028229 + 10a-> 26a 9b-> 26b 0.026422 + 11a-> 21a 10b-> 21b 0.026309 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022632996 + alpha-alpha-alpha ... -0.000527172 ( 2.3%) + alpha-alpha-beta ... -0.011575141 ( 51.1%) + alpha-beta -beta ... -0.010162337 ( 44.9%) + beta -beta -beta ... -0.000368346 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022632996 + +Final correlation energy ... -0.553767670 +E(CCSD) ... -132.964092218 +E(CCSD(T)) ... -132.986725214 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204740450 sqrt= 1.097606692 +W(HF) = 0.830054307 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 60.578 sec + +Fock Matrix Formation ... 0.252 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.730 sec ( 2.9%) +State Vector Update ... 0.099 sec ( 0.2%) +Sigma-vector construction ... 37.232 sec ( 61.5%) + <0|H|D> ... 0.007 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.036 sec ( 0.1% of sigma) + (0-ext) ... 0.120 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.039 sec ( 0.1% of sigma) + (2-ext) ... 1.351 sec ( 3.6% of sigma) + (4-ext) ... 25.443 sec ( 68.3% of sigma) + ... 1.475 sec ( 4.0% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.013 sec ( 0.0% of sigma) + (1-ext) ... 0.115 sec ( 0.3% of sigma) + Fock-dressing ... 2.462 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.141 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 5.112 sec ( 13.7% of sigma) + Pair energies ... 0.009 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.592 sec ( 12.5% of ALL) + I/O of integral and amplitudes ... 1.200 sec ( 15.8% of (T)) + External N**7 contributions ... 4.349 sec ( 57.3% of (T)) + Internal N**7 contributions ... 0.385 sec ( 5.1% of (T)) + N**6 triples energy contributions ... 1.588 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986725213704 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001985390 0.002286743 -0.002489626 + 2 C : 0.002797706 -0.002993301 0.002749392 + 3 H : -0.001768671 0.001675172 -0.001372245 + 4 N : -0.005995522 0.002542315 0.001564506 + 5 H : 0.004733014 -0.002991302 -0.002254286 + 6 H : 0.000861331 0.000290314 0.000757797 + 7 H : 0.001357532 -0.000809941 0.001044462 + +Norm of the cartesian gradient ... 0.011567692 +RMS gradient ... 0.002524277 +MAX gradient ... 0.005995522 + +------- +TIMINGS +------- + +Total numerical gradient time ... 869.902 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986725214 Eh +Current gradient norm .... 0.011567692 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.997209123 +Lowest eigenvalues of augmented Hessian: + -0.000208267 0.000619683 0.004776387 0.007216117 0.009862679 +Length of the computed step .... 0.074867945 +The final length of the internal step .... 0.074867945 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0187169863 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0194298360 RMS(Int)= 0.0139797822 + Iter 1: RMS(Cart)= 0.0064742731 RMS(Int)= 0.0036834371 + Iter 2: RMS(Cart)= 0.0027939457 RMS(Int)= 0.0017383206 + Iter 3: RMS(Cart)= 0.0012304484 RMS(Int)= 0.0008312079 + Iter 4: RMS(Cart)= 0.0005501576 RMS(Int)= 0.0004005522 + Iter 5: RMS(Cart)= 0.0002495413 RMS(Int)= 0.0001940514 + Iter 6: RMS(Cart)= 0.0001147207 RMS(Int)= 0.0000944074 + Iter 7: RMS(Cart)= 0.0000533991 RMS(Int)= 0.0000461016 + Iter 8: RMS(Cart)= 0.0000251376 RMS(Int)= 0.0000225920 + Iter 9: RMS(Cart)= 0.0000119537 RMS(Int)= 0.0000111088 + Iter 10: RMS(Cart)= 0.0000057353 RMS(Int)= 0.0000054802 + Iter 11: RMS(Cart)= 0.0000027734 RMS(Int)= 0.0000027119 + Iter 12: RMS(Cart)= 0.0000013503 RMS(Int)= 0.0000013458 + Iter 13: RMS(Cart)= 0.0000006613 RMS(Int)= 0.0000006697 + Iter 14: RMS(Cart)= 0.0000003254 RMS(Int)= 0.0000003340 + Iter 15: RMS(Cart)= 0.0000001609 RMS(Int)= 0.0000001669 + Iter 16: RMS(Cart)= 0.0000000798 RMS(Int)= 0.0000000836 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000398726 0.0000050000 NO + RMS gradient 0.0018357769 0.0001000000 NO + MAX gradient 0.0060078635 0.0003000000 NO + RMS step 0.0187169863 0.0020000000 NO + MAX step 0.0468768444 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0100 Max(Angles) 2.69 + Max(Dihed) 0.00 Max(Improp) 1.74 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2101 -0.002110 0.0011 1.2113 + 2. B(H 2,C 1) 1.0671 0.002796 -0.0089 1.0582 + 3. B(H 4,N 3) 1.0341 0.006008 -0.0069 1.0272 + 4. B(H 5,N 3) 1.0275 0.001005 -0.0018 1.0258 + 5. B(H 6,N 3) 2.2882 -0.000123 0.0100 2.2982 + 6. B(H 6,C 0) 1.0721 0.001732 -0.0059 1.0663 + 7. L(C 1,C 0,H 6, 2) 181.55 0.000455 -2.69 178.87 + 8. L(C 1,C 0,H 6, 1) 180.63 0.000077 0.54 181.17 + 9. L(C 0,C 1,H 2, 1) 180.13 -0.000030 0.27 180.40 + 10. L(C 0,C 1,H 2, 2) 180.62 0.000022 -0.29 180.33 + 11. A(H 4,N 3,H 6) 125.55 0.000065 0.78 126.33 + 12. A(H 5,N 3,H 6) 127.83 -0.000030 -0.31 127.52 + 13. A(H 4,N 3,H 5) 102.59 -0.000418 0.27 102.86 + 14. L(C 0,H 6,N 3,H 4, 2) 174.47 0.000059 1.89 176.35 + 15. L(C 0,H 6,N 3,H 4, 1) 181.22 0.000348 -0.50 180.72 + 16. I(H 4,H 6,H 5,N 3) 21.36 0.001006 -1.74 19.62 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 29 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.903167 0.356283 -0.179592 + C -1.666871 1.067315 -0.794670 + H -2.328831 1.692215 -1.334205 + N 1.220715 -1.654900 1.482547 + H 1.956089 -2.241610 1.070063 + H 1.521850 -1.565745 2.459060 + H -0.233986 -0.292803 0.337897 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.706739 0.673277 -0.339379 + 1 C 6.0000 0 12.011 -3.149930 2.016933 -1.501709 + 2 H 1.0000 0 1.008 -4.400853 3.197823 -2.521282 + 3 N 7.0000 0 14.007 2.306818 -3.127307 2.801607 + 4 H 1.0000 0 1.008 3.696472 -4.236029 2.022126 + 5 H 1.0000 0 1.008 2.875880 -2.958829 4.646949 + 6 H 1.0000 0 1.008 -0.442170 -0.553318 0.638533 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211252426396 0.00000000 0.00000000 + H 2 1 0 1.058200469378 179.63269539 0.00000000 + N 1 2 3 3.364288443390 178.99783194 267.13712418 + H 4 1 2 1.027202858927 126.51302827 30.13756413 + H 4 1 2 1.025772102574 127.13543194 185.19176693 + H 1 2 3 1.066260228733 178.20112936 257.24732719 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288935364937 0.00000000 0.00000000 + H 2 1 0 1.999709081911 179.63269539 0.00000000 + N 1 2 3 6.357583793524 178.99783194 267.13712418 + H 4 1 2 1.941132087353 126.51302827 30.13756413 + H 4 1 2 1.938428349681 127.13543194 185.19176693 + H 1 2 3 2.014939819798 178.20112936 257.24732719 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1339 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4326 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 137 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.226848597362 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.868e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4374274173 0.000000000000 0.00076624 0.00002773 0.0170960 0.7000 + 1 -132.4376238559 -0.000196438602 0.00061895 0.00002353 0.0138013 0.7000 + ***Turning on DIIS*** + 2 -132.4377860037 -0.000162147852 0.00156556 0.00006120 0.0109032 0.0000 + 3 -132.4370927073 0.000693296390 0.00054170 0.00002072 0.0032302 0.0000 + 4 -132.4385517919 -0.001459084539 0.00032911 0.00001382 0.0009355 0.0000 + 5 -132.4382546655 0.000297126426 0.00021464 0.00000706 0.0005502 0.0000 + 6 -132.4382613806 -0.000006715131 0.00015217 0.00000417 0.0004294 0.0000 + 7 -132.4384172544 -0.000155873791 0.00022378 0.00000570 0.0003603 0.0000 + 8 -132.4381450100 0.000272244411 0.00032575 0.00000806 0.0002672 0.0000 + 9 -132.4383052314 -0.000160221405 0.00021493 0.00000519 0.0001383 0.0000 + 10 -132.4383153504 -0.000010118983 0.00007381 0.00000178 0.0000529 0.0000 + 11 -132.4383145821 0.000000768270 0.00002514 0.00000059 0.0000223 0.0000 + 12 -132.4383250048 -0.000010422675 0.00000771 0.00000019 0.0000112 0.0000 + 13 -132.4383254056 -0.000000400817 0.00000209 0.00000007 0.0000042 0.0000 + 14 -132.4383261341 -0.000000728543 0.00000084 0.00000003 0.0000022 0.0000 + 15 -132.4383246434 0.000001490696 0.00000083 0.00000003 0.0000016 0.0000 + 16 -132.4383254074 -0.000000763985 0.00000082 0.00000003 0.0000011 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + +Total Energy : -132.43832499 Eh -3603.83004 eV + Last Energy change ... 4.1267e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.0071e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759322 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009322 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577630 a.u. -423.889 eV + 1( 2) : -11.223057 a.u. -305.395 eV + 2( 2) : -11.219385 a.u. -305.295 eV + 3( 2) : -1.054840 a.u. -28.704 eV + 4( 2) : -1.007404 a.u. -27.413 eV + 5( 2) : -0.747763 a.u. -20.348 eV + 6( 2) : -0.660135 a.u. -17.963 eV + 7( 2) : -0.633895 a.u. -17.249 eV + 8( 2) : -0.479975 a.u. -13.061 eV + 9( 2) : -0.389282 a.u. -10.593 eV + 10( 2) : -0.389238 a.u. -10.592 eV + 11( 1) : -0.184980 a.u. -5.034 eV alpha= -14.456 beta= 4.389 + 12( 0) : 0.126638 a.u. 3.446 eV + 13( 0) : 0.168661 a.u. 4.589 eV + 14( 0) : 0.189891 a.u. 5.167 eV + 15( 0) : 0.192557 a.u. 5.240 eV + 16( 0) : 0.198518 a.u. 5.402 eV + 17( 0) : 0.260204 a.u. 7.081 eV + 18( 0) : 0.344869 a.u. 9.384 eV + 19( 0) : 0.412131 a.u. 11.215 eV + 20( 0) : 0.428449 a.u. 11.659 eV + 21( 0) : 0.447241 a.u. 12.170 eV + 22( 0) : 0.479377 a.u. 13.045 eV + 23( 0) : 0.544467 a.u. 14.816 eV + 24( 0) : 0.557573 a.u. 15.172 eV + 25( 0) : 0.565473 a.u. 15.387 eV + 26( 0) : 0.605067 a.u. 16.465 eV + 27( 0) : 0.625534 a.u. 17.022 eV + 28( 0) : 0.637327 a.u. 17.343 eV + 29( 0) : 0.670077 a.u. 18.234 eV + 30( 0) : 0.698057 a.u. 18.995 eV + 31( 0) : 0.789492 a.u. 21.483 eV + 32( 0) : 0.789581 a.u. 21.486 eV + 33( 0) : 0.801327 a.u. 21.805 eV + 34( 0) : 0.802218 a.u. 21.829 eV + 35( 0) : 0.805986 a.u. 21.932 eV + 36( 0) : 0.839124 a.u. 22.834 eV + 37( 0) : 0.850906 a.u. 23.154 eV + 38( 0) : 0.894701 a.u. 24.346 eV + 39( 0) : 0.950206 a.u. 25.856 eV + 40( 0) : 1.043931 a.u. 28.407 eV + 41( 0) : 1.081002 a.u. 29.416 eV + 42( 0) : 1.098803 a.u. 29.900 eV + 43( 0) : 1.112278 a.u. 30.267 eV + 44( 0) : 1.113158 a.u. 30.291 eV + 45( 0) : 1.144174 a.u. 31.135 eV + 46( 0) : 1.176729 a.u. 32.020 eV + 47( 0) : 1.357021 a.u. 36.926 eV + 48( 0) : 1.404552 a.u. 38.220 eV + 49( 0) : 1.425855 a.u. 38.799 eV + 50( 0) : 1.477599 a.u. 40.208 eV + 51( 0) : 1.499202 a.u. 40.795 eV + 52( 0) : 1.511965 a.u. 41.143 eV + 53( 0) : 1.553069 a.u. 42.261 eV + 54( 0) : 1.616933 a.u. 43.999 eV + 55( 0) : 1.685187 a.u. 45.856 eV + 56( 0) : 1.715909 a.u. 46.692 eV + 57( 0) : 1.736975 a.u. 47.266 eV + 58( 0) : 1.806540 a.u. 49.158 eV + 59( 0) : 1.852988 a.u. 50.422 eV + 60( 0) : 1.977180 a.u. 53.802 eV + 61( 0) : 2.081523 a.u. 56.641 eV + 62( 0) : 2.344057 a.u. 63.785 eV + 63( 0) : 2.349099 a.u. 63.922 eV + 64( 0) : 2.510985 a.u. 68.327 eV + 65( 0) : 2.566132 a.u. 69.828 eV + 66( 0) : 2.655035 a.u. 72.247 eV + 67( 0) : 2.721916 a.u. 74.067 eV + 68( 0) : 2.729971 a.u. 74.286 eV + 69( 0) : 2.730194 a.u. 74.292 eV + 70( 0) : 2.795200 a.u. 76.061 eV + 71( 0) : 2.798529 a.u. 76.152 eV + 72( 0) : 2.839472 a.u. 77.266 eV + 73( 0) : 2.839472 a.u. 77.266 eV + 74( 0) : 3.035303 a.u. 82.595 eV + 75( 0) : 3.038121 a.u. 82.671 eV + 76( 0) : 3.176886 a.u. 86.447 eV + 77( 0) : 3.180766 a.u. 86.553 eV + 78( 0) : 3.225791 a.u. 87.778 eV + 79( 0) : 3.228990 a.u. 87.865 eV + 80( 0) : 3.237381 a.u. 88.094 eV + 81( 0) : 3.242179 a.u. 88.224 eV + 82( 0) : 3.242258 a.u. 88.226 eV + 83( 0) : 3.253220 a.u. 88.525 eV + 84( 0) : 3.253221 a.u. 88.525 eV + 85( 0) : 3.284696 a.u. 89.381 eV + 86( 0) : 3.294996 a.u. 89.661 eV + 87( 0) : 3.317476 a.u. 90.273 eV + 88( 0) : 3.317514 a.u. 90.274 eV + 89( 0) : 3.437820 a.u. 93.548 eV + 90( 0) : 3.450698 a.u. 93.898 eV + 91( 0) : 3.485442 a.u. 94.844 eV + 92( 0) : 3.486930 a.u. 94.884 eV + 93( 0) : 3.499753 a.u. 95.233 eV + 94( 0) : 3.501085 a.u. 95.269 eV + 95( 0) : 3.534471 a.u. 96.178 eV + 96( 0) : 3.632457 a.u. 98.844 eV + 97( 0) : 3.675958 a.u. 100.028 eV + 98( 0) : 3.750813 a.u. 102.065 eV + 99( 0) : 3.771380 a.u. 102.624 eV + 100( 0) : 3.773078 a.u. 102.671 eV + 101( 0) : 3.895562 a.u. 106.004 eV + 102( 0) : 3.930062 a.u. 106.942 eV + 103( 0) : 3.930317 a.u. 106.949 eV + 104( 0) : 3.982972 a.u. 108.382 eV + 105( 0) : 4.059011 a.u. 110.451 eV + 106( 0) : 4.107483 a.u. 111.770 eV + 107( 0) : 4.144878 a.u. 112.788 eV + 108( 0) : 4.175630 a.u. 113.625 eV + 109( 0) : 4.189551 a.u. 114.003 eV + 110( 0) : 4.244528 a.u. 115.499 eV + 111( 0) : 4.312574 a.u. 117.351 eV + 112( 0) : 4.340058 a.u. 118.099 eV + 113( 0) : 4.364760 a.u. 118.771 eV + 114( 0) : 4.467754 a.u. 121.574 eV + 115( 0) : 4.517695 a.u. 122.933 eV + 116( 0) : 4.528805 a.u. 123.235 eV + 117( 0) : 4.529355 a.u. 123.250 eV + 118( 0) : 4.615854 a.u. 125.604 eV + 119( 0) : 4.619303 a.u. 125.698 eV + 120( 0) : 4.835399 a.u. 131.578 eV + 121( 0) : 4.930188 a.u. 134.157 eV + 122( 0) : 4.932927 a.u. 134.232 eV + 123( 0) : 4.946778 a.u. 134.609 eV + 124( 0) : 5.011470 a.u. 136.369 eV + 125( 0) : 5.019933 a.u. 136.599 eV + 126( 0) : 5.152814 a.u. 140.215 eV + 127( 0) : 5.386802 a.u. 146.582 eV + 128( 0) : 5.625561 a.u. 153.079 eV + 129( 0) : 5.781065 a.u. 157.311 eV + 130( 0) : 5.814329 a.u. 158.216 eV + 131( 0) : 5.836214 a.u. 158.811 eV + 132( 0) : 5.836980 a.u. 158.832 eV + 133( 0) : 5.858272 a.u. 159.412 eV + 134( 0) : 6.006179 a.u. 163.436 eV + 135( 0) : 6.158512 a.u. 167.582 eV + 136( 0) : 6.211768 a.u. 169.031 eV + 137( 0) : 6.250495 a.u. 170.085 eV + 138( 0) : 6.347071 a.u. 172.713 eV + 139( 0) : 6.358897 a.u. 173.034 eV + 140( 0) : 6.437861 a.u. 175.183 eV + 141( 0) : 6.899054 a.u. 187.733 eV + 142( 0) : 7.151183 a.u. 194.594 eV + 143( 0) : 9.881345 a.u. 268.885 eV + 144( 0) : 11.741217 a.u. 319.495 eV + 145( 0) : 16.774404 a.u. 456.455 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.250 sec +Reference energy ... -132.433353964 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131898 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 11.195 sec +AO-integral generation ... 0.245 sec +Half transformation ... 1.764 sec +K-integral sorting ... 3.240 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 367302 b 0 skpd 0.046 s ( 0.000 ms/b) +: 487968 b 0 skpd 0.058 s ( 0.000 ms/b) +: 281112 b 0 skpd 0.043 s ( 0.000 ms/b) +: 87516 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176358 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194922 b 0 skpd 0.055 s ( 0.000 ms/b) +: 59670 b 0 skpd 0.029 s ( 0.000 ms/b) +: 62322 b 0 skpd 0.074 s ( 0.001 ms/b) +: 33150 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7956 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.638 sec +AO-integral generation ... 0.363 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.190 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.092 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.138 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064404562 +EMP2(bb)= -0.048641166 +EMP2(ab)= -0.386134674 +EMP2(a) = -0.001621195 +EMP2(b) = -0.001581873 + +Initial guess performed in 0.042 sec +E(0) ... -132.433353964 +E(MP2) ... -0.502383470 +Initial E(tot) ... -132.935737435 + ... 0.170689377 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935784825 -0.502430861 -0.000047391 0.021920628 3.33 0.027452612 + *** Turning on DIIS *** + 1 -132.946494091 -0.513140126 -0.010709265 0.008103109 2.84 0.045446750 + 2 -132.959717847 -0.526363883 -0.013223756 0.003946359 2.87 0.050546959 + 3 -132.963080894 -0.529726930 -0.003363047 0.002027424 2.85 0.055130081 + 4 -132.964016638 -0.530662673 -0.000935744 0.000594557 3.37 0.056780709 + 5 -132.964150932 -0.530796967 -0.000134294 0.000195877 2.87 0.057076660 + 6 -132.964176961 -0.530822996 -0.000026029 0.000078969 2.92 0.057060612 + 7 -132.964178464 -0.530824499 -0.000001503 0.000039361 2.97 0.057023937 + 8 -132.964177610 -0.530823646 0.000000853 0.000020989 2.92 0.057006755 + 9 -132.964177245 -0.530823281 0.000000365 0.000014463 2.89 0.057000582 + 10 -132.964177141 -0.530823176 0.000000104 0.000011842 2.89 0.056999466 + 11 -132.964177091 -0.530823126 0.000000050 0.000009762 3.05 0.057000166 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433353964 +E(CORR) ... -0.530823126 +E(TOT) ... -132.964177091 +Singles norm **1/2 ... 0.057000166 ( 0.031253921, 0.025746244) +T1 diagnostic ... 0.013824571 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083630 + 10a-> 14a 9b-> 14b 0.074699 + 11a-> 15a 9b-> 14b 0.050094 + 10a-> 14a 10b-> 15b 0.048235 + 10a-> 26a 9b-> 14b 0.039913 + 10a-> 14a 9b-> 26b 0.038399 + 11a-> 15a 10b-> 25b 0.036410 + 10b-> 15b 9b-> 14b 0.031091 + 10b-> 14b 9b-> 15b 0.031091 + 11a-> 14a 10a-> 15a 0.030161 + 11a-> 15a 10a-> 14a 0.030161 + 11a-> 25a 10b-> 15b 0.029507 + 10a-> 16a 9b-> 14b 0.028748 + 11a-> 27a 10b-> 15b 0.028360 + 11a-> 15a 10b-> 24b 0.026974 + 11a-> 21a 10b-> 21b 0.026266 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022591233 + alpha-alpha-alpha ... -0.000526272 ( 2.3%) + alpha-alpha-beta ... -0.011552411 ( 51.1%) + alpha-beta -beta ... -0.010144810 ( 44.9%) + beta -beta -beta ... -0.000367740 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022591233 + +Final correlation energy ... -0.553414360 +E(CCSD) ... -132.964177091 +E(CCSD(T)) ... -132.986768324 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204198615 sqrt= 1.097359838 +W(HF) = 0.830427795 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 56.533 sec + +Fock Matrix Formation ... 0.250 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.525 sec ( 2.7%) +State Vector Update ... 0.097 sec ( 0.2%) +Sigma-vector construction ... 34.158 sec ( 60.4%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.033 sec ( 0.1% of sigma) + (0-ext) ... 0.114 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.035 sec ( 0.1% of sigma) + (2-ext) ... 1.238 sec ( 3.6% of sigma) + (4-ext) ... 23.147 sec ( 67.8% of sigma) + ... 1.363 sec ( 4.0% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.103 sec ( 0.3% of sigma) + Fock-dressing ... 2.271 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.130 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.848 sec ( 14.2% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.621 sec ( 13.5% of ALL) + I/O of integral and amplitudes ... 1.198 sec ( 15.7% of (T)) + External N**7 contributions ... 4.356 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.395 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.604 sec ( 21.0% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986768324096 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.001858346 -0.000917170 0.002620382 + 2 C : -0.003125387 0.002378414 -0.002319282 + 3 H : 0.002749326 -0.002605647 0.001806184 + 4 N : -0.001710100 -0.000244440 0.000700234 + 5 H : 0.000971211 -0.000136532 -0.000258106 + 6 H : 0.000399074 0.000192238 -0.000375887 + 7 H : -0.001142470 0.001333136 -0.002173525 + +Norm of the cartesian gradient ... 0.007888139 +RMS gradient ... 0.001721333 +MAX gradient ... 0.003125387 + +------- +TIMINGS +------- + +Total numerical gradient time ... 847.030 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986768324 Eh +Current gradient norm .... 0.007888139 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998787261 +Lowest eigenvalues of augmented Hessian: + -0.000090658 0.000617239 0.004721869 0.007500328 0.009862166 +Length of the computed step .... 0.049293989 +The final length of the internal step .... 0.049293989 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0123234972 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0081558883 RMS(Int)= 0.0093530348 + Iter 1: RMS(Cart)= 0.0035218618 RMS(Int)= 0.0022192873 + Iter 2: RMS(Cart)= 0.0015049643 RMS(Int)= 0.0010643130 + Iter 3: RMS(Cart)= 0.0006537447 RMS(Int)= 0.0005236514 + Iter 4: RMS(Cart)= 0.0002923550 RMS(Int)= 0.0002622257 + Iter 5: RMS(Cart)= 0.0001349704 RMS(Int)= 0.0001330224 + Iter 6: RMS(Cart)= 0.0000643354 RMS(Int)= 0.0000681544 + Iter 7: RMS(Cart)= 0.0000315703 RMS(Int)= 0.0000351986 + Iter 8: RMS(Cart)= 0.0000158696 RMS(Int)= 0.0000182976 + Iter 9: RMS(Cart)= 0.0000081261 RMS(Int)= 0.0000095630 + Iter 10: RMS(Cart)= 0.0000042170 RMS(Int)= 0.0000050200 + Iter 11: RMS(Cart)= 0.0000022089 RMS(Int)= 0.0000026445 + Iter 12: RMS(Cart)= 0.0000011643 RMS(Int)= 0.0000013970 + Iter 13: RMS(Cart)= 0.0000006163 RMS(Int)= 0.0000007397 + Iter 14: RMS(Cart)= 0.0000003271 RMS(Int)= 0.0000003923 + Iter 15: RMS(Cart)= 0.0000001739 RMS(Int)= 0.0000002083 + Iter 16: RMS(Cart)= 0.0000000926 RMS(Int)= 0.0000001107 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000431104 0.0000050000 NO + RMS gradient 0.0013268585 0.0001000000 NO + MAX gradient 0.0041794628 0.0003000000 NO + RMS step 0.0123234972 0.0020000000 NO + MAX step 0.0332255365 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0061 Max(Angles) 1.90 + Max(Dihed) 0.00 Max(Improp) 0.62 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2113 0.000364 0.0005 1.2117 + 2. B(H 2,C 1) 1.0582 -0.004179 0.0048 1.0630 + 3. B(H 4,N 3) 1.0272 0.000872 -0.0012 1.0260 + 4. B(H 5,N 3) 1.0258 -0.000221 0.0004 1.0262 + 5. B(H 6,N 3) 2.2982 -0.000069 0.0061 2.3043 + 6. B(H 6,C 0) 1.0663 -0.002650 0.0019 1.0682 + 7. L(C 1,C 0,H 6, 2) 178.87 -0.000854 1.90 180.77 + 8. L(C 1,C 0,H 6, 1) 181.17 0.000808 0.31 181.48 + 9. L(C 0,C 1,H 2, 1) 180.40 -0.000195 0.18 180.58 + 10. L(C 0,C 1,H 2, 2) 180.33 0.000424 0.13 180.47 + 11. A(H 4,N 3,H 6) 126.28 0.000073 0.42 126.69 + 12. A(H 5,N 3,H 6) 127.48 -0.000090 -0.26 127.22 + 13. A(H 4,N 3,H 5) 102.81 -0.000317 0.09 102.90 + 14. L(C 0,H 6,N 3,H 4, 2) 176.35 0.000056 1.12 177.48 + 15. L(C 0,H 6,N 3,H 4, 1) 180.72 0.000390 -1.25 179.48 + 16. I(H 4,H 6,H 5,N 3) 19.60 0.000929 -0.62 18.98 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 30 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.897462 0.357300 -0.191960 + C -1.669800 1.067493 -0.798069 + H -2.339794 1.696122 -1.332715 + N 1.225967 -1.656724 1.483679 + H 1.957869 -2.247740 1.074278 + H 1.522554 -1.570120 2.462217 + H -0.233537 -0.285576 0.343669 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.695957 0.675199 -0.362753 + 1 C 6.0000 0 12.011 -3.155464 2.017269 -1.508132 + 2 H 1.0000 0 1.008 -4.421569 3.205206 -2.518466 + 3 N 7.0000 0 14.007 2.316742 -3.130754 2.803747 + 4 H 1.0000 0 1.008 3.699837 -4.247614 2.030092 + 5 H 1.0000 0 1.008 2.877210 -2.967097 4.652917 + 6 H 1.0000 0 1.008 -0.441320 -0.539660 0.649441 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211712353347 0.00000000 0.00000000 + H 2 1 0 1.062974008403 179.46920813 0.00000000 + N 1 2 3 3.372388892204 179.20120790 216.12950220 + H 4 1 2 1.025958338570 126.50847055 78.95385862 + H 4 1 2 1.026158720655 127.25733793 234.66894093 + H 1 2 3 1.068168706316 178.71854495 196.27869822 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.289804500914 0.00000000 0.00000000 + H 2 1 0 2.008729763357 179.46920813 0.00000000 + N 1 2 3 6.372891423343 179.20120790 216.12950220 + H 4 1 2 1.938780284710 126.50847055 78.95385862 + H 4 1 2 1.939158951973 127.25733793 234.66894093 + H 1 2 3 2.018546319763 178.71854495 196.27869822 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1339 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4321 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 137 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.162745889313 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.870e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4381933412 0.000000000000 0.00051480 0.00001646 0.0047725 0.7000 + 1 -132.4382133778 -0.000020036616 0.00047317 0.00001480 0.0038529 0.7000 + ***Turning on DIIS*** + 2 -132.4382297946 -0.000016416743 0.00119998 0.00003774 0.0030414 0.0000 + 3 -132.4386214988 -0.000391704220 0.00018144 0.00000881 0.0008903 0.0000 + 4 -132.4382758666 0.000345632244 0.00013388 0.00000386 0.0003172 0.0000 + 5 -132.4382358872 0.000039979395 0.00005938 0.00000184 0.0002403 0.0000 + 6 -132.4383023067 -0.000066419549 0.00008839 0.00000221 0.0001985 0.0000 + 7 -132.4382358328 0.000066473927 0.00011342 0.00000275 0.0001428 0.0000 + 8 -132.4382662338 -0.000030400964 0.00011983 0.00000292 0.0000812 0.0000 + 9 -132.4382701447 -0.000003910962 0.00006268 0.00000150 0.0000294 0.0000 + 10 -132.4382767849 -0.000006640130 0.00001915 0.00000045 0.0000122 0.0000 + 11 -132.4382845045 -0.000007719626 0.00000346 0.00000009 0.0000035 0.0000 + 12 -132.4382827900 0.000001714489 0.00000066 0.00000002 0.0000012 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 13 CYCLES * + ***************************************************** + +Total Energy : -132.43828326 Eh -3603.82890 eV + Last Energy change ... -4.6576e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.7346e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759319 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009319 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577495 a.u. -423.885 eV + 1( 2) : -11.223567 a.u. -305.409 eV + 2( 2) : -11.219858 a.u. -305.308 eV + 3( 2) : -1.054930 a.u. -28.706 eV + 4( 2) : -1.007120 a.u. -27.405 eV + 5( 2) : -0.746471 a.u. -20.313 eV + 6( 2) : -0.659045 a.u. -17.934 eV + 7( 2) : -0.634181 a.u. -17.257 eV + 8( 2) : -0.479854 a.u. -13.057 eV + 9( 2) : -0.389175 a.u. -10.590 eV + 10( 2) : -0.389131 a.u. -10.589 eV + 11( 1) : -0.184921 a.u. -5.032 eV alpha= -14.454 beta= 4.390 + 12( 0) : 0.126656 a.u. 3.446 eV + 13( 0) : 0.168455 a.u. 4.584 eV + 14( 0) : 0.189923 a.u. 5.168 eV + 15( 0) : 0.192433 a.u. 5.236 eV + 16( 0) : 0.198545 a.u. 5.403 eV + 17( 0) : 0.260392 a.u. 7.086 eV + 18( 0) : 0.344285 a.u. 9.368 eV + 19( 0) : 0.411811 a.u. 11.206 eV + 20( 0) : 0.428128 a.u. 11.650 eV + 21( 0) : 0.447286 a.u. 12.171 eV + 22( 0) : 0.479311 a.u. 13.043 eV + 23( 0) : 0.544400 a.u. 14.814 eV + 24( 0) : 0.557422 a.u. 15.168 eV + 25( 0) : 0.565197 a.u. 15.380 eV + 26( 0) : 0.604973 a.u. 16.462 eV + 27( 0) : 0.625385 a.u. 17.018 eV + 28( 0) : 0.637404 a.u. 17.345 eV + 29( 0) : 0.670225 a.u. 18.238 eV + 30( 0) : 0.698217 a.u. 18.999 eV + 31( 0) : 0.789616 a.u. 21.487 eV + 32( 0) : 0.789640 a.u. 21.487 eV + 33( 0) : 0.801702 a.u. 21.815 eV + 34( 0) : 0.801801 a.u. 21.818 eV + 35( 0) : 0.804764 a.u. 21.899 eV + 36( 0) : 0.838460 a.u. 22.816 eV + 37( 0) : 0.849760 a.u. 23.123 eV + 38( 0) : 0.894121 a.u. 24.330 eV + 39( 0) : 0.950145 a.u. 25.855 eV + 40( 0) : 1.043713 a.u. 28.401 eV + 41( 0) : 1.079384 a.u. 29.372 eV + 42( 0) : 1.098297 a.u. 29.886 eV + 43( 0) : 1.111860 a.u. 30.255 eV + 44( 0) : 1.112024 a.u. 30.260 eV + 45( 0) : 1.143422 a.u. 31.114 eV + 46( 0) : 1.175958 a.u. 31.999 eV + 47( 0) : 1.356414 a.u. 36.910 eV + 48( 0) : 1.404906 a.u. 38.229 eV + 49( 0) : 1.425116 a.u. 38.779 eV + 50( 0) : 1.476884 a.u. 40.188 eV + 51( 0) : 1.498061 a.u. 40.764 eV + 52( 0) : 1.511162 a.u. 41.121 eV + 53( 0) : 1.552732 a.u. 42.252 eV + 54( 0) : 1.615657 a.u. 43.964 eV + 55( 0) : 1.680061 a.u. 45.717 eV + 56( 0) : 1.714230 a.u. 46.647 eV + 57( 0) : 1.734745 a.u. 47.205 eV + 58( 0) : 1.806338 a.u. 49.153 eV + 59( 0) : 1.853804 a.u. 50.445 eV + 60( 0) : 1.974743 a.u. 53.735 eV + 61( 0) : 2.079659 a.u. 56.590 eV + 62( 0) : 2.343857 a.u. 63.780 eV + 63( 0) : 2.348621 a.u. 63.909 eV + 64( 0) : 2.510619 a.u. 68.317 eV + 65( 0) : 2.567098 a.u. 69.854 eV + 66( 0) : 2.654901 a.u. 72.244 eV + 67( 0) : 2.726262 a.u. 74.185 eV + 68( 0) : 2.729493 a.u. 74.273 eV + 69( 0) : 2.729526 a.u. 74.274 eV + 70( 0) : 2.793970 a.u. 76.028 eV + 71( 0) : 2.797012 a.u. 76.111 eV + 72( 0) : 2.839597 a.u. 77.269 eV + 73( 0) : 2.839597 a.u. 77.269 eV + 74( 0) : 3.036978 a.u. 82.640 eV + 75( 0) : 3.037085 a.u. 82.643 eV + 76( 0) : 3.177224 a.u. 86.457 eV + 77( 0) : 3.180401 a.u. 86.543 eV + 78( 0) : 3.226818 a.u. 87.806 eV + 79( 0) : 3.231239 a.u. 87.926 eV + 80( 0) : 3.237863 a.u. 88.107 eV + 81( 0) : 3.243113 a.u. 88.250 eV + 82( 0) : 3.243130 a.u. 88.250 eV + 83( 0) : 3.253403 a.u. 88.530 eV + 84( 0) : 3.253405 a.u. 88.530 eV + 85( 0) : 3.279583 a.u. 89.242 eV + 86( 0) : 3.291122 a.u. 89.556 eV + 87( 0) : 3.316818 a.u. 90.255 eV + 88( 0) : 3.316823 a.u. 90.255 eV + 89( 0) : 3.437796 a.u. 93.547 eV + 90( 0) : 3.451276 a.u. 93.914 eV + 91( 0) : 3.483500 a.u. 94.791 eV + 92( 0) : 3.483892 a.u. 94.802 eV + 93( 0) : 3.497078 a.u. 95.160 eV + 94( 0) : 3.497345 a.u. 95.168 eV + 95( 0) : 3.534236 a.u. 96.171 eV + 96( 0) : 3.629523 a.u. 98.764 eV + 97( 0) : 3.675642 a.u. 100.019 eV + 98( 0) : 3.751142 a.u. 102.074 eV + 99( 0) : 3.770738 a.u. 102.607 eV + 100( 0) : 3.773544 a.u. 102.683 eV + 101( 0) : 3.892667 a.u. 105.925 eV + 102( 0) : 3.925347 a.u. 106.814 eV + 103( 0) : 3.925583 a.u. 106.821 eV + 104( 0) : 3.980716 a.u. 108.321 eV + 105( 0) : 4.058836 a.u. 110.447 eV + 106( 0) : 4.107676 a.u. 111.776 eV + 107( 0) : 4.145061 a.u. 112.793 eV + 108( 0) : 4.175048 a.u. 113.609 eV + 109( 0) : 4.187960 a.u. 113.960 eV + 110( 0) : 4.242993 a.u. 115.458 eV + 111( 0) : 4.309921 a.u. 117.279 eV + 112( 0) : 4.336737 a.u. 118.009 eV + 113( 0) : 4.362391 a.u. 118.707 eV + 114( 0) : 4.467976 a.u. 121.580 eV + 115( 0) : 4.516158 a.u. 122.891 eV + 116( 0) : 4.523576 a.u. 123.093 eV + 117( 0) : 4.524211 a.u. 123.110 eV + 118( 0) : 4.614101 a.u. 125.556 eV + 119( 0) : 4.615954 a.u. 125.606 eV + 120( 0) : 4.832780 a.u. 131.507 eV + 121( 0) : 4.920000 a.u. 133.880 eV + 122( 0) : 4.922341 a.u. 133.944 eV + 123( 0) : 4.940727 a.u. 134.444 eV + 124( 0) : 5.009873 a.u. 136.326 eV + 125( 0) : 5.019951 a.u. 136.600 eV + 126( 0) : 5.146198 a.u. 140.035 eV + 127( 0) : 5.377758 a.u. 146.336 eV + 128( 0) : 5.625549 a.u. 153.079 eV + 129( 0) : 5.782938 a.u. 157.362 eV + 130( 0) : 5.813073 a.u. 158.182 eV + 131( 0) : 5.822666 a.u. 158.443 eV + 132( 0) : 5.825968 a.u. 158.533 eV + 133( 0) : 5.860105 a.u. 159.462 eV + 134( 0) : 6.007643 a.u. 163.476 eV + 135( 0) : 6.151751 a.u. 167.398 eV + 136( 0) : 6.208425 a.u. 168.940 eV + 137( 0) : 6.251185 a.u. 170.103 eV + 138( 0) : 6.342396 a.u. 172.585 eV + 139( 0) : 6.352146 a.u. 172.851 eV + 140( 0) : 6.432092 a.u. 175.026 eV + 141( 0) : 6.885203 a.u. 187.356 eV + 142( 0) : 7.151235 a.u. 194.595 eV + 143( 0) : 9.823784 a.u. 267.319 eV + 144( 0) : 11.749444 a.u. 319.719 eV + 145( 0) : 16.752650 a.u. 455.863 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.251 sec +Reference energy ... -132.433312708 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131713 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.272 sec +AO-integral generation ... 0.245 sec +Half transformation ... 1.400 sec +K-integral sorting ... 3.532 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 367025 b 0 skpd 0.046 s ( 0.000 ms/b) +: 486275 b 0 skpd 0.048 s ( 0.000 ms/b) +: 280900 b 0 skpd 0.042 s ( 0.000 ms/b) +: 87450 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176225 b 0 skpd 0.035 s ( 0.000 ms/b) +: 194775 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59625 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62275 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33125 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7950 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.796 sec +AO-integral generation ... 0.298 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.297 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.087 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.141 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064410131 +EMP2(bb)= -0.048647506 +EMP2(ab)= -0.386207641 +EMP2(a) = -0.001621133 +EMP2(b) = -0.001581836 + +Initial guess performed in 0.042 sec +E(0) ... -132.433312708 +E(MP2) ... -0.502468247 +Initial E(tot) ... -132.935780955 + ... 0.170840328 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935828344 -0.502515637 -0.000047389 0.021977117 4.08 0.027452995 + *** Turning on DIIS *** + 1 -132.946502653 -0.513189945 -0.010674308 0.008123215 2.84 0.045463141 + 2 -132.959741817 -0.526429109 -0.013239164 0.003957297 2.87 0.050554736 + 3 -132.963113883 -0.529801176 -0.003372067 0.002033918 2.87 0.055139577 + 4 -132.964052431 -0.530739723 -0.000938547 0.000597191 2.92 0.056788851 + 5 -132.964187150 -0.530874443 -0.000134720 0.000194285 2.93 0.057084526 + 6 -132.964213290 -0.530900582 -0.000026140 0.000078232 2.97 0.057068431 + 7 -132.964214809 -0.530902102 -0.000001520 0.000038949 2.94 0.057031781 + 8 -132.964213957 -0.530901250 0.000000852 0.000020807 2.95 0.057014581 + 9 -132.964213591 -0.530900884 0.000000366 0.000014240 2.93 0.057008369 + 10 -132.964213487 -0.530900780 0.000000104 0.000011666 2.92 0.057007219 + 11 -132.964213438 -0.530900730 0.000000050 0.000009626 2.96 0.057007907 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433312708 +E(CORR) ... -0.530900730 +E(TOT) ... -132.964213438 +Singles norm **1/2 ... 0.057007907 ( 0.031253712, 0.025754195) +T1 diagnostic ... 0.013826448 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083820 + 10a-> 14a 9b-> 14b 0.075006 + 11a-> 15a 9b-> 14b 0.050251 + 10a-> 14a 10b-> 15b 0.048417 + 10a-> 26a 9b-> 14b 0.040159 + 10a-> 14a 9b-> 26b 0.038660 + 11a-> 15a 10b-> 25b 0.036706 + 10b-> 15b 9b-> 14b 0.031134 + 10b-> 14b 9b-> 15b 0.031134 + 11a-> 14a 10a-> 15a 0.030215 + 11a-> 15a 10a-> 14a 0.030215 + 11a-> 25a 10b-> 15b 0.030082 + 10a-> 16a 9b-> 14b 0.028682 + 11a-> 27a 10b-> 15b 0.028593 + 11a-> 15a 10b-> 24b 0.026722 + 10a-> 26a 9b-> 26b 0.026375 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022610838 + alpha-alpha-alpha ... -0.000526366 ( 2.3%) + alpha-alpha-beta ... -0.011561769 ( 51.1%) + alpha-beta -beta ... -0.010154777 ( 44.9%) + beta -beta -beta ... -0.000367926 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022610838 + +Final correlation energy ... -0.553511568 +E(CCSD) ... -132.964213438 +E(CCSD(T)) ... -132.986824275 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204400281 sqrt= 1.097451721 +W(HF) = 0.830288747 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 58.036 sec + +Fock Matrix Formation ... 0.251 sec ( 0.4%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.540 sec ( 2.7%) +State Vector Update ... 0.092 sec ( 0.2%) +Sigma-vector construction ... 34.532 sec ( 59.5%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.033 sec ( 0.1% of sigma) + (0-ext) ... 0.111 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.035 sec ( 0.1% of sigma) + (2-ext) ... 1.244 sec ( 3.6% of sigma) + (4-ext) ... 23.679 sec ( 68.6% of sigma) + ... 1.441 sec ( 4.2% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.012 sec ( 0.0% of sigma) + (1-ext) ... 0.104 sec ( 0.3% of sigma) + Fock-dressing ... 2.235 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.133 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.658 sec ( 13.5% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.573 sec ( 13.0% of ALL) + I/O of integral and amplitudes ... 1.220 sec ( 16.1% of (T)) + External N**7 contributions ... 4.309 sec ( 56.9% of (T)) + Internal N**7 contributions ... 0.393 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.582 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986824275380 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.002074013 -0.000794733 0.001106177 + 2 C : -0.001444661 0.000608716 -0.000679849 + 3 H : 0.000298340 -0.000264059 0.000147697 + 4 N : -0.000950152 -0.000913213 0.000000834 + 5 H : 0.000283891 0.000380483 0.000073519 + 6 H : 0.000417082 0.000266675 -0.000027729 + 7 H : -0.000678513 0.000716131 -0.000620649 + +Norm of the cartesian gradient ... 0.003581740 +RMS gradient ... 0.000781600 +MAX gradient ... 0.002074013 + +------- +TIMINGS +------- + +Total numerical gradient time ... 809.030 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986824275 Eh +Current gradient norm .... 0.003581740 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998264991 +Lowest eigenvalues of augmented Hessian: + -0.000042811 0.000611800 0.004900074 0.008265974 0.009848936 +Length of the computed step .... 0.058983642 +The final length of the internal step .... 0.058983642 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0147459105 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0072769672 RMS(Int)= 0.0109224278 + Iter 1: RMS(Cart)= 0.0007810852 RMS(Int)= 0.0028466107 + Iter 2: RMS(Cart)= 0.0003779964 RMS(Int)= 0.0013794608 + Iter 3: RMS(Cart)= 0.0001926684 RMS(Int)= 0.0006679648 + Iter 4: RMS(Cart)= 0.0001003307 RMS(Int)= 0.0003230948 + Iter 5: RMS(Cart)= 0.0000525956 RMS(Int)= 0.0001562285 + Iter 6: RMS(Cart)= 0.0000275609 RMS(Int)= 0.0000755507 + Iter 7: RMS(Cart)= 0.0000143937 RMS(Int)= 0.0000365488 + Iter 8: RMS(Cart)= 0.0000074838 RMS(Int)= 0.0000176898 + Iter 9: RMS(Cart)= 0.0000038732 RMS(Int)= 0.0000085669 + Iter 10: RMS(Cart)= 0.0000019958 RMS(Int)= 0.0000041514 + Iter 11: RMS(Cart)= 0.0000010243 RMS(Int)= 0.0000020130 + Iter 12: RMS(Cart)= 0.0000005238 RMS(Int)= 0.0000009768 + Iter 13: RMS(Cart)= 0.0000002670 RMS(Int)= 0.0000004743 + Iter 14: RMS(Cart)= 0.0000001357 RMS(Int)= 0.0000002305 + Iter 15: RMS(Cart)= 0.0000000688 RMS(Int)= 0.0000001121 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000559513 0.0000050000 NO + RMS gradient 0.0005053749 0.0001000000 NO + MAX gradient 0.0011987676 0.0003000000 NO + RMS step 0.0147459105 0.0020000000 NO + MAX step 0.0434723991 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0060 Max(Angles) 2.49 + Max(Dihed) 0.00 Max(Improp) 1.81 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2117 0.001199 -0.0005 1.2112 + 2. B(H 2,C 1) 1.0630 -0.000419 0.0015 1.0645 + 3. B(H 4,N 3) 1.0260 -0.000047 0.0005 1.0264 + 4. B(H 5,N 3) 1.0262 0.000117 0.0001 1.0262 + 5. B(H 6,N 3) 2.3043 0.000024 -0.0060 2.2983 + 6. B(H 6,C 0) 1.0682 -0.001136 0.0028 1.0709 + 7. L(C 1,C 0,H 6, 2) 180.77 0.000007 -0.44 180.33 + 8. L(C 1,C 0,H 6, 1) 181.48 0.000527 -0.87 180.60 + 9. L(C 0,C 1,H 2, 1) 180.58 -0.000029 -0.12 180.46 + 10. L(C 0,C 1,H 2, 2) 180.47 0.000080 -0.05 180.42 + 11. A(H 4,N 3,H 6) 126.67 0.000064 0.25 126.92 + 12. A(H 5,N 3,H 6) 127.20 -0.000159 0.47 127.68 + 13. A(H 4,N 3,H 5) 102.88 -0.000222 0.05 102.94 + 14. L(C 0,H 6,N 3,H 4, 2) 177.48 0.000062 2.49 179.97 + 15. L(C 0,H 6,N 3,H 4, 1) 179.48 0.000085 0.35 179.83 + 16. I(H 4,H 6,H 5,N 3) 18.97 0.000891 -1.81 17.16 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 31 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.898790 0.354908 -0.193707 + C -1.671191 1.066312 -0.797332 + H -2.343713 1.695764 -1.330842 + N 1.230812 -1.647328 1.481785 + H 1.953412 -2.252984 1.076120 + H 1.518116 -1.574952 2.464306 + H -0.222849 -0.280966 0.340770 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.698466 0.670679 -0.366052 + 1 C 6.0000 0 12.011 -3.158092 2.015037 -1.506739 + 2 H 1.0000 0 1.008 -4.428975 3.204530 -2.514927 + 3 N 7.0000 0 14.007 2.325898 -3.112998 2.800168 + 4 H 1.0000 0 1.008 3.691413 -4.257522 2.033571 + 5 H 1.0000 0 1.008 2.868824 -2.976228 4.656863 + 6 H 1.0000 0 1.008 -0.421124 -0.530949 0.643962 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211223520057 0.00000000 0.00000000 + H 2 1 0 1.064485618415 179.56027794 0.00000000 + N 1 2 3 3.369187437716 179.48490185 212.99447175 + H 4 1 2 1.026418009805 126.80591218 85.77562473 + H 4 1 2 1.026220199252 127.67410962 244.13723298 + H 1 2 3 1.070932374466 179.47382819 200.00589605 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288880739872 0.00000000 0.00000000 + H 2 1 0 2.011586292303 179.56027794 0.00000000 + N 1 2 3 6.366841551130 179.48490185 212.99447175 + H 4 1 2 1.939648937455 126.80591218 85.77562473 + H 4 1 2 1.939275129684 127.67410962 244.13723298 + H 1 2 3 2.023768895691 179.47382819 200.00589605 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1339 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4323 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 137 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.167101796368 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.787e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4381895514 0.000000000000 0.00041231 0.00001511 0.0036799 0.7000 + 1 -132.4382060014 -0.000016450014 0.00035778 0.00001337 0.0031239 0.7000 + ***Turning on DIIS*** + 2 -132.4382202272 -0.000014225825 0.00090624 0.00003425 0.0026748 0.0000 + 3 -132.4383443116 -0.000124084417 0.00035745 0.00001000 0.0014570 0.0000 + 4 -132.4383188256 0.000025486031 0.00032410 0.00000829 0.0010957 0.0000 + 5 -132.4382394582 0.000079367339 0.00039078 0.00001012 0.0008161 0.0000 + 6 -132.4382368174 0.000002640868 0.00030481 0.00000746 0.0005190 0.0000 + 7 -132.4382604601 -0.000023642704 0.00034175 0.00000825 0.0003515 0.0000 + 8 -132.4382078961 0.000052563945 0.00037856 0.00000907 0.0001958 0.0000 + 9 -132.4382617409 -0.000053844747 0.00014949 0.00000348 0.0000628 0.0000 + 10 -132.4382918186 -0.000030077679 0.00001916 0.00000046 0.0000142 0.0000 + 11 -132.4382953145 -0.000003495915 0.00000337 0.00000011 0.0000035 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -132.43829486 Eh -3603.82922 eV + Last Energy change ... 4.5527e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 9.6799e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759331 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009331 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577707 a.u. -423.891 eV + 1( 2) : -11.223316 a.u. -305.402 eV + 2( 2) : -11.219617 a.u. -305.301 eV + 3( 2) : -1.054967 a.u. -28.707 eV + 4( 2) : -1.006925 a.u. -27.400 eV + 5( 2) : -0.745369 a.u. -20.283 eV + 6( 2) : -0.658157 a.u. -17.909 eV + 7( 2) : -0.634220 a.u. -17.258 eV + 8( 2) : -0.479986 a.u. -13.061 eV + 9( 2) : -0.389041 a.u. -10.586 eV + 10( 2) : -0.388994 a.u. -10.585 eV + 11( 1) : -0.185053 a.u. -5.036 eV alpha= -14.458 beta= 4.387 + 12( 0) : 0.126541 a.u. 3.443 eV + 13( 0) : 0.168474 a.u. 4.584 eV + 14( 0) : 0.190249 a.u. 5.177 eV + 15( 0) : 0.192863 a.u. 5.248 eV + 16( 0) : 0.198440 a.u. 5.400 eV + 17( 0) : 0.260516 a.u. 7.089 eV + 18( 0) : 0.344323 a.u. 9.369 eV + 19( 0) : 0.411677 a.u. 11.202 eV + 20( 0) : 0.428003 a.u. 11.647 eV + 21( 0) : 0.447577 a.u. 12.179 eV + 22( 0) : 0.479383 a.u. 13.045 eV + 23( 0) : 0.546161 a.u. 14.862 eV + 24( 0) : 0.556172 a.u. 15.134 eV + 25( 0) : 0.564925 a.u. 15.372 eV + 26( 0) : 0.605284 a.u. 16.471 eV + 27( 0) : 0.625571 a.u. 17.023 eV + 28( 0) : 0.636678 a.u. 17.325 eV + 29( 0) : 0.668812 a.u. 18.199 eV + 30( 0) : 0.698168 a.u. 18.998 eV + 31( 0) : 0.789891 a.u. 21.494 eV + 32( 0) : 0.789899 a.u. 21.494 eV + 33( 0) : 0.800726 a.u. 21.789 eV + 34( 0) : 0.801604 a.u. 21.813 eV + 35( 0) : 0.808318 a.u. 21.995 eV + 36( 0) : 0.838596 a.u. 22.819 eV + 37( 0) : 0.850925 a.u. 23.155 eV + 38( 0) : 0.894298 a.u. 24.335 eV + 39( 0) : 0.951409 a.u. 25.889 eV + 40( 0) : 1.042697 a.u. 28.373 eV + 41( 0) : 1.078921 a.u. 29.359 eV + 42( 0) : 1.098574 a.u. 29.894 eV + 43( 0) : 1.112145 a.u. 30.263 eV + 44( 0) : 1.112155 a.u. 30.263 eV + 45( 0) : 1.143199 a.u. 31.108 eV + 46( 0) : 1.176078 a.u. 32.003 eV + 47( 0) : 1.356762 a.u. 36.919 eV + 48( 0) : 1.404355 a.u. 38.214 eV + 49( 0) : 1.425611 a.u. 38.793 eV + 50( 0) : 1.474729 a.u. 40.129 eV + 51( 0) : 1.499177 a.u. 40.795 eV + 52( 0) : 1.514937 a.u. 41.224 eV + 53( 0) : 1.551974 a.u. 42.231 eV + 54( 0) : 1.610917 a.u. 43.835 eV + 55( 0) : 1.678949 a.u. 45.687 eV + 56( 0) : 1.714557 a.u. 46.655 eV + 57( 0) : 1.733567 a.u. 47.173 eV + 58( 0) : 1.805400 a.u. 49.127 eV + 59( 0) : 1.853256 a.u. 50.430 eV + 60( 0) : 1.978059 a.u. 53.826 eV + 61( 0) : 2.081002 a.u. 56.627 eV + 62( 0) : 2.343688 a.u. 63.775 eV + 63( 0) : 2.348503 a.u. 63.906 eV + 64( 0) : 2.510364 a.u. 68.310 eV + 65( 0) : 2.568210 a.u. 69.885 eV + 66( 0) : 2.655242 a.u. 72.253 eV + 67( 0) : 2.730296 a.u. 74.295 eV + 68( 0) : 2.730307 a.u. 74.295 eV + 69( 0) : 2.731930 a.u. 74.340 eV + 70( 0) : 2.793629 a.u. 76.019 eV + 71( 0) : 2.796807 a.u. 76.105 eV + 72( 0) : 2.839783 a.u. 77.274 eV + 73( 0) : 2.839783 a.u. 77.274 eV + 74( 0) : 3.037090 a.u. 82.643 eV + 75( 0) : 3.038026 a.u. 82.669 eV + 76( 0) : 3.177445 a.u. 86.463 eV + 77( 0) : 3.180506 a.u. 86.546 eV + 78( 0) : 3.228668 a.u. 87.857 eV + 79( 0) : 3.232336 a.u. 87.956 eV + 80( 0) : 3.237994 a.u. 88.110 eV + 81( 0) : 3.244275 a.u. 88.281 eV + 82( 0) : 3.244280 a.u. 88.281 eV + 83( 0) : 3.253445 a.u. 88.531 eV + 84( 0) : 3.253445 a.u. 88.531 eV + 85( 0) : 3.276875 a.u. 89.168 eV + 86( 0) : 3.288657 a.u. 89.489 eV + 87( 0) : 3.316961 a.u. 90.259 eV + 88( 0) : 3.316962 a.u. 90.259 eV + 89( 0) : 3.437583 a.u. 93.541 eV + 90( 0) : 3.451596 a.u. 93.923 eV + 91( 0) : 3.486342 a.u. 94.868 eV + 92( 0) : 3.486515 a.u. 94.873 eV + 93( 0) : 3.493471 a.u. 95.062 eV + 94( 0) : 3.493976 a.u. 95.076 eV + 95( 0) : 3.533888 a.u. 96.162 eV + 96( 0) : 3.631589 a.u. 98.821 eV + 97( 0) : 3.675099 a.u. 100.005 eV + 98( 0) : 3.750695 a.u. 102.062 eV + 99( 0) : 3.768156 a.u. 102.537 eV + 100( 0) : 3.773285 a.u. 102.676 eV + 101( 0) : 3.891359 a.u. 105.889 eV + 102( 0) : 3.923030 a.u. 106.751 eV + 103( 0) : 3.923264 a.u. 106.757 eV + 104( 0) : 3.978420 a.u. 108.258 eV + 105( 0) : 4.059784 a.u. 110.472 eV + 106( 0) : 4.107935 a.u. 111.783 eV + 107( 0) : 4.144081 a.u. 112.766 eV + 108( 0) : 4.173655 a.u. 113.571 eV + 109( 0) : 4.188891 a.u. 113.986 eV + 110( 0) : 4.243400 a.u. 115.469 eV + 111( 0) : 4.309842 a.u. 117.277 eV + 112( 0) : 4.335990 a.u. 117.988 eV + 113( 0) : 4.361561 a.u. 118.684 eV + 114( 0) : 4.467877 a.u. 121.577 eV + 115( 0) : 4.515802 a.u. 122.881 eV + 116( 0) : 4.521494 a.u. 123.036 eV + 117( 0) : 4.522460 a.u. 123.062 eV + 118( 0) : 4.615109 a.u. 125.583 eV + 119( 0) : 4.617750 a.u. 125.655 eV + 120( 0) : 4.832745 a.u. 131.506 eV + 121( 0) : 4.915040 a.u. 133.745 eV + 122( 0) : 4.917285 a.u. 133.806 eV + 123( 0) : 4.935432 a.u. 134.300 eV + 124( 0) : 5.007872 a.u. 136.271 eV + 125( 0) : 5.019359 a.u. 136.584 eV + 126( 0) : 5.139543 a.u. 139.854 eV + 127( 0) : 5.378528 a.u. 146.357 eV + 128( 0) : 5.624460 a.u. 153.049 eV + 129( 0) : 5.781531 a.u. 157.323 eV + 130( 0) : 5.808376 a.u. 158.054 eV + 131( 0) : 5.815698 a.u. 158.253 eV + 132( 0) : 5.822180 a.u. 158.430 eV + 133( 0) : 5.858701 a.u. 159.423 eV + 134( 0) : 6.006518 a.u. 163.446 eV + 135( 0) : 6.146677 a.u. 167.260 eV + 136( 0) : 6.207193 a.u. 168.906 eV + 137( 0) : 6.250062 a.u. 170.073 eV + 138( 0) : 6.339434 a.u. 172.505 eV + 139( 0) : 6.350572 a.u. 172.808 eV + 140( 0) : 6.431687 a.u. 175.015 eV + 141( 0) : 6.880800 a.u. 187.236 eV + 142( 0) : 7.150708 a.u. 194.581 eV + 143( 0) : 9.791584 a.u. 266.443 eV + 144( 0) : 11.748783 a.u. 319.701 eV + 145( 0) : 16.762512 a.u. 456.131 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.364 sec +Reference energy ... -132.433322753 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131713 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 8.953 sec +AO-integral generation ... 0.247 sec +Half transformation ... 0.984 sec +K-integral sorting ... 3.232 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 367025 b 0 skpd 0.047 s ( 0.000 ms/b) +: 486275 b 0 skpd 0.050 s ( 0.000 ms/b) +: 280900 b 0 skpd 0.042 s ( 0.000 ms/b) +: 87450 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176225 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194775 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59625 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62275 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33125 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7950 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.583 sec +AO-integral generation ... 0.295 sec +Half transformation ... 0.065 sec +J-integral sorting ... 0.201 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.087 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.130 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064410987 +EMP2(bb)= -0.048648304 +EMP2(ab)= -0.386210169 +EMP2(a) = -0.001621376 +EMP2(b) = -0.001582022 + +Initial guess performed in 0.042 sec +E(0) ... -132.433322753 +E(MP2) ... -0.502472858 +Initial E(tot) ... -132.935795611 + ... 0.170846524 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935843029 -0.502520276 -0.000047418 0.021993146 2.89 0.027457126 + *** Turning on DIIS *** + 1 -132.946530865 -0.513208112 -0.010687836 0.008109097 2.80 0.045445752 + 2 -132.959771301 -0.526448548 -0.013240436 0.003949624 2.85 0.050534902 + 3 -132.963144883 -0.529822130 -0.003373582 0.002028683 2.85 0.055114157 + 4 -132.964082800 -0.530760047 -0.000937917 0.000595409 2.86 0.056760147 + 5 -132.964217259 -0.530894506 -0.000134459 0.000193216 2.86 0.057055560 + 6 -132.964243369 -0.530920616 -0.000026110 0.000077897 2.93 0.057039816 + 7 -132.964244902 -0.530922149 -0.000001532 0.000038900 2.93 0.057003295 + 8 -132.964244047 -0.530921294 0.000000855 0.000020759 2.93 0.056986069 + 9 -132.964243678 -0.530920925 0.000000370 0.000013315 2.89 0.056979838 + 10 -132.964243576 -0.530920823 0.000000101 0.000010913 2.88 0.056978675 + 11 -132.964243530 -0.530920777 0.000000046 0.000009034 2.87 0.056979344 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433322753 +E(CORR) ... -0.530920777 +E(TOT) ... -132.964243530 +Singles norm **1/2 ... 0.056979344 ( 0.031235258, 0.025744087) +T1 diagnostic ... 0.013819521 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083680 + 10a-> 14a 9b-> 14b 0.074560 + 11a-> 15a 9b-> 14b 0.050147 + 10a-> 14a 10b-> 15b 0.048180 + 10a-> 26a 9b-> 14b 0.040096 + 10a-> 14a 9b-> 26b 0.038487 + 11a-> 15a 10b-> 25b 0.037750 + 10b-> 15b 9b-> 14b 0.031078 + 10b-> 14b 9b-> 15b 0.031078 + 11a-> 14a 10a-> 15a 0.030069 + 11a-> 15a 10a-> 14a 0.030069 + 11a-> 25a 10b-> 15b 0.029902 + 10a-> 16a 9b-> 14b 0.029310 + 11a-> 27a 10b-> 15b 0.028557 + 11a-> 21a 10b-> 21b 0.026406 + 10a-> 26a 9b-> 26b 0.026369 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022612836 + alpha-alpha-alpha ... -0.000526573 ( 2.3%) + alpha-alpha-beta ... -0.011562893 ( 51.1%) + alpha-beta -beta ... -0.010155292 ( 44.9%) + beta -beta -beta ... -0.000368078 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022612836 + +Final correlation energy ... -0.553533613 +E(CCSD) ... -132.964243530 +E(CCSD(T)) ... -132.986856366 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204431704 sqrt= 1.097466038 +W(HF) = 0.830267085 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 52.965 sec + +Fock Matrix Formation ... 0.364 sec ( 0.7%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.541 sec ( 2.9%) +State Vector Update ... 0.088 sec ( 0.2%) +Sigma-vector construction ... 32.904 sec ( 62.1%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.033 sec ( 0.1% of sigma) + (0-ext) ... 0.112 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.034 sec ( 0.1% of sigma) + (2-ext) ... 1.238 sec ( 3.8% of sigma) + (4-ext) ... 22.100 sec ( 67.2% of sigma) + ... 1.288 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.105 sec ( 0.3% of sigma) + Fock-dressing ... 2.269 sec ( 6.9% of sigma) + (ik|jl)-dressing ... 0.128 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.692 sec ( 14.3% of sigma) + Pair energies ... 0.012 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.592 sec ( 14.3% of ALL) + I/O of integral and amplitudes ... 1.196 sec ( 15.7% of (T)) + External N**7 contributions ... 4.339 sec ( 57.1% of (T)) + Internal N**7 contributions ... 0.394 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.597 sec ( 21.0% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986856366399 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000303293 0.000563684 -0.000373160 + 2 C : 0.000052627 -0.000600267 0.000431739 + 3 H : -0.000372002 0.000510132 -0.000455903 + 4 N : -0.001235308 -0.000600890 0.000060413 + 5 H : 0.000532302 0.000133612 -0.000057254 + 6 H : 0.000431340 0.000228820 0.000036271 + 7 H : 0.000894334 -0.000235090 0.000357893 + +Norm of the cartesian gradient ... 0.002263411 +RMS gradient ... 0.000493917 +MAX gradient ... 0.001235308 + +------- +TIMINGS +------- + +Total numerical gradient time ... 837.436 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986856366 Eh +Current gradient norm .... 0.002263411 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.992862068 +Lowest eigenvalues of augmented Hessian: + -0.000095609 0.000669607 0.004849459 0.006395313 0.010133613 +Length of the computed step .... 0.120125692 +The final length of the internal step .... 0.120125692 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0300314229 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0189314844 RMS(Int)= 0.0299080041 + Iter 1: RMS(Cart)= 0.0020926719 RMS(Int)= 0.0013353491 + Iter 2: RMS(Cart)= 0.0008728889 RMS(Int)= 0.0004013110 + Iter 3: RMS(Cart)= 0.0003873029 RMS(Int)= 0.0001919131 + Iter 4: RMS(Cart)= 0.0001754187 RMS(Int)= 0.0000931297 + Iter 5: RMS(Cart)= 0.0000804766 RMS(Int)= 0.0000456340 + Iter 6: RMS(Cart)= 0.0000373398 RMS(Int)= 0.0000225171 + Iter 7: RMS(Cart)= 0.0000175068 RMS(Int)= 0.0000111673 + Iter 8: RMS(Cart)= 0.0000082856 RMS(Int)= 0.0000055595 + Iter 9: RMS(Cart)= 0.0000039543 RMS(Int)= 0.0000027756 + Iter 10: RMS(Cart)= 0.0000019010 RMS(Int)= 0.0000013887 + Iter 11: RMS(Cart)= 0.0000009197 RMS(Int)= 0.0000006960 + Iter 12: RMS(Cart)= 0.0000004474 RMS(Int)= 0.0000003492 + Iter 13: RMS(Cart)= 0.0000002187 RMS(Int)= 0.0000001754 + Iter 14: RMS(Cart)= 0.0000001073 RMS(Int)= 0.0000000881 + Iter 15: RMS(Cart)= 0.0000000529 RMS(Int)= 0.0000000443 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000320910 0.0000050000 NO + RMS gradient 0.0003806905 0.0001000000 NO + MAX gradient 0.0008723201 0.0003000000 NO + RMS step 0.0300314229 0.0020000000 NO + MAX step 0.1142381155 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0089 Max(Angles) 1.17 + Max(Dihed) 0.00 Max(Improp) 6.55 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2112 0.000163 -0.0006 1.2107 + 2. B(H 2,C 1) 1.0645 0.000765 0.0011 1.0656 + 3. B(H 4,N 3) 1.0264 0.000319 0.0011 1.0275 + 4. B(H 5,N 3) 1.0262 0.000172 0.0000 1.0262 + 5. B(H 6,N 3) 2.2983 -0.000011 -0.0089 2.2894 + 6. B(H 6,C 0) 1.0709 0.000872 0.0008 1.0717 + 7. L(C 1,C 0,H 6, 2) 180.33 -0.000018 0.48 180.81 + 8. L(C 1,C 0,H 6, 1) 180.60 0.000182 -0.54 180.07 + 9. L(C 0,C 1,H 2, 1) 180.46 0.000076 -0.04 180.42 + 10. L(C 0,C 1,H 2, 2) 180.42 0.000092 -0.05 180.37 + 11. A(H 4,N 3,H 6) 126.86 0.000064 1.17 128.03 + 12. A(H 5,N 3,H 6) 127.62 -0.000096 0.97 128.60 + 13. A(H 4,N 3,H 5) 102.88 -0.000229 0.13 103.01 + 14. L(C 0,H 6,N 3,H 4, 2) 179.97 0.000073 -0.70 179.26 + 15. L(C 0,H 6,N 3,H 4, 1) 179.83 0.000094 -0.47 179.35 + 16. I(H 4,H 6,H 5,N 3) 17.14 0.000829 -6.55 10.60 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 32 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.897597 0.351217 -0.199174 + C -1.672254 1.063770 -0.797381 + H -2.348374 1.694983 -1.326520 + N 1.250604 -1.618778 1.474350 + H 1.943871 -2.266996 1.080669 + H 1.506912 -1.587447 2.467567 + H -0.217363 -0.275995 0.341590 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.696213 0.663704 -0.376385 + 1 C 6.0000 0 12.011 -3.160102 2.010235 -1.506832 + 2 H 1.0000 0 1.008 -4.437784 3.203053 -2.506760 + 3 N 7.0000 0 14.007 2.363299 -3.059047 2.786117 + 4 H 1.0000 0 1.008 3.673384 -4.284001 2.042168 + 5 H 1.0000 0 1.008 2.847652 -2.999839 4.663026 + 6 H 1.0000 0 1.008 -0.410757 -0.521555 0.645511 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.210651203594 0.00000000 0.00000000 + H 2 1 0 1.065624553560 179.59838064 0.00000000 + N 1 2 3 3.361001617618 179.73794437 97.00094040 + H 4 1 2 1.027516390065 127.60631124 196.05449146 + H 4 1 2 1.026234278891 128.58263500 2.53519730 + H 1 2 3 1.071699278931 179.30532638 118.57022568 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.287799218495 0.00000000 0.00000000 + H 2 1 0 2.013738567810 179.59838064 0.00000000 + N 1 2 3 6.351372592964 179.73794437 97.00094040 + H 4 1 2 1.941724575337 127.60631124 196.05449146 + H 4 1 2 1.939301736346 128.58263500 2.53519730 + H 1 2 3 2.025218135101 179.30532638 118.57022568 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1339 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4325 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 137 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.195705015673 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.769e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4375978277 0.000000000000 0.00081527 0.00002042 0.0106967 0.7000 + 1 -132.4377070840 -0.000109256270 0.00082595 0.00001919 0.0090785 0.7000 + ***Turning on DIIS*** + 2 -132.4378030510 -0.000095966983 0.00237682 0.00005366 0.0077072 0.0000 + 3 -132.4382031967 -0.000400145777 0.00102932 0.00002693 0.0042443 0.0000 + 4 -132.4380841505 0.000119046186 0.00104517 0.00002359 0.0031993 0.0000 + 5 -132.4382445113 -0.000160360734 0.00094940 0.00002105 0.0023318 0.0000 + 6 -132.4381319198 0.000112591445 0.00085544 0.00001929 0.0016623 0.0000 + 7 -132.4382292276 -0.000097307761 0.00107314 0.00002432 0.0011953 0.0000 + 8 -132.4381032025 0.000126025103 0.00140326 0.00003364 0.0007355 0.0000 + 9 -132.4383188189 -0.000215616447 0.00040071 0.00000950 0.0001638 0.0000 + 10 -132.4383801065 -0.000061287604 0.00003657 0.00000111 0.0000550 0.0000 + 11 -132.4383504845 0.000029622023 0.00002342 0.00000074 0.0000274 0.0000 + 12 -132.4383685052 -0.000018020727 0.00001311 0.00000038 0.0000099 0.0000 + 13 -132.4383639662 0.000004539065 0.00000172 0.00000007 0.0000019 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -132.43836419 Eh -3603.83110 eV + Last Energy change ... -2.2754e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.5173e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759368 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009368 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.578019 a.u. -423.899 eV + 1( 2) : -11.222745 a.u. -305.386 eV + 2( 2) : -11.219015 a.u. -305.285 eV + 3( 2) : -1.054941 a.u. -28.706 eV + 4( 2) : -1.006641 a.u. -27.392 eV + 5( 2) : -0.744521 a.u. -20.259 eV + 6( 2) : -0.657525 a.u. -17.892 eV + 7( 2) : -0.633997 a.u. -17.252 eV + 8( 2) : -0.480280 a.u. -13.069 eV + 9( 2) : -0.388759 a.u. -10.579 eV + 10( 2) : -0.388712 a.u. -10.577 eV + 11( 1) : -0.185150 a.u. -5.038 eV alpha= -14.463 beta= 4.387 + 12( 0) : 0.126380 a.u. 3.439 eV + 13( 0) : 0.168637 a.u. 4.589 eV + 14( 0) : 0.190778 a.u. 5.191 eV + 15( 0) : 0.193463 a.u. 5.264 eV + 16( 0) : 0.198249 a.u. 5.395 eV + 17( 0) : 0.260427 a.u. 7.087 eV + 18( 0) : 0.345079 a.u. 9.390 eV + 19( 0) : 0.411592 a.u. 11.200 eV + 20( 0) : 0.427904 a.u. 11.644 eV + 21( 0) : 0.448090 a.u. 12.193 eV + 22( 0) : 0.479516 a.u. 13.048 eV + 23( 0) : 0.549086 a.u. 14.941 eV + 24( 0) : 0.556566 a.u. 15.145 eV + 25( 0) : 0.562669 a.u. 15.311 eV + 26( 0) : 0.605764 a.u. 16.484 eV + 27( 0) : 0.625965 a.u. 17.033 eV + 28( 0) : 0.635622 a.u. 17.296 eV + 29( 0) : 0.666764 a.u. 18.144 eV + 30( 0) : 0.698234 a.u. 19.000 eV + 31( 0) : 0.790264 a.u. 21.504 eV + 32( 0) : 0.790285 a.u. 21.505 eV + 33( 0) : 0.801508 a.u. 21.810 eV + 34( 0) : 0.801753 a.u. 21.817 eV + 35( 0) : 0.811904 a.u. 22.093 eV + 36( 0) : 0.839070 a.u. 22.832 eV + 37( 0) : 0.852045 a.u. 23.185 eV + 38( 0) : 0.895642 a.u. 24.372 eV + 39( 0) : 0.952724 a.u. 25.925 eV + 40( 0) : 1.042202 a.u. 28.360 eV + 41( 0) : 1.078915 a.u. 29.359 eV + 42( 0) : 1.099028 a.u. 29.906 eV + 43( 0) : 1.112713 a.u. 30.278 eV + 44( 0) : 1.112811 a.u. 30.281 eV + 45( 0) : 1.142888 a.u. 31.100 eV + 46( 0) : 1.176873 a.u. 32.024 eV + 47( 0) : 1.357575 a.u. 36.941 eV + 48( 0) : 1.403139 a.u. 38.181 eV + 49( 0) : 1.427312 a.u. 38.839 eV + 50( 0) : 1.470668 a.u. 40.019 eV + 51( 0) : 1.504140 a.u. 40.930 eV + 52( 0) : 1.529312 a.u. 41.615 eV + 53( 0) : 1.549672 a.u. 42.169 eV + 54( 0) : 1.594316 a.u. 43.384 eV + 55( 0) : 1.677158 a.u. 45.638 eV + 56( 0) : 1.715413 a.u. 46.679 eV + 57( 0) : 1.732281 a.u. 47.138 eV + 58( 0) : 1.803113 a.u. 49.065 eV + 59( 0) : 1.852171 a.u. 50.400 eV + 60( 0) : 1.989921 a.u. 54.149 eV + 61( 0) : 2.083464 a.u. 56.694 eV + 62( 0) : 2.344035 a.u. 63.784 eV + 63( 0) : 2.348774 a.u. 63.913 eV + 64( 0) : 2.509928 a.u. 68.299 eV + 65( 0) : 2.568942 a.u. 69.904 eV + 66( 0) : 2.656045 a.u. 72.275 eV + 67( 0) : 2.730813 a.u. 74.309 eV + 68( 0) : 2.730857 a.u. 74.310 eV + 69( 0) : 2.733547 a.u. 74.384 eV + 70( 0) : 2.794475 a.u. 76.042 eV + 71( 0) : 2.798019 a.u. 76.138 eV + 72( 0) : 2.840085 a.u. 77.283 eV + 73( 0) : 2.840085 a.u. 77.283 eV + 74( 0) : 3.037708 a.u. 82.660 eV + 75( 0) : 3.039340 a.u. 82.705 eV + 76( 0) : 3.176996 a.u. 86.450 eV + 77( 0) : 3.180904 a.u. 86.557 eV + 78( 0) : 3.229520 a.u. 87.880 eV + 79( 0) : 3.232597 a.u. 87.963 eV + 80( 0) : 3.241054 a.u. 88.194 eV + 81( 0) : 3.244900 a.u. 88.298 eV + 82( 0) : 3.244947 a.u. 88.300 eV + 83( 0) : 3.254143 a.u. 88.550 eV + 84( 0) : 3.254143 a.u. 88.550 eV + 85( 0) : 3.273357 a.u. 89.073 eV + 86( 0) : 3.281717 a.u. 89.300 eV + 87( 0) : 3.317607 a.u. 90.277 eV + 88( 0) : 3.317612 a.u. 90.277 eV + 89( 0) : 3.437898 a.u. 93.550 eV + 90( 0) : 3.464696 a.u. 94.279 eV + 91( 0) : 3.484658 a.u. 94.822 eV + 92( 0) : 3.487070 a.u. 94.888 eV + 93( 0) : 3.493030 a.u. 95.050 eV + 94( 0) : 3.494393 a.u. 95.087 eV + 95( 0) : 3.533808 a.u. 96.160 eV + 96( 0) : 3.634166 a.u. 98.891 eV + 97( 0) : 3.674741 a.u. 99.995 eV + 98( 0) : 3.749848 a.u. 102.039 eV + 99( 0) : 3.761993 a.u. 102.369 eV + 100( 0) : 3.772715 a.u. 102.661 eV + 101( 0) : 3.890942 a.u. 105.878 eV + 102( 0) : 3.922527 a.u. 106.737 eV + 103( 0) : 3.922790 a.u. 106.745 eV + 104( 0) : 3.972746 a.u. 108.104 eV + 105( 0) : 4.062771 a.u. 110.554 eV + 106( 0) : 4.109215 a.u. 111.817 eV + 107( 0) : 4.140742 a.u. 112.675 eV + 108( 0) : 4.169819 a.u. 113.467 eV + 109( 0) : 4.192576 a.u. 114.086 eV + 110( 0) : 4.245037 a.u. 115.513 eV + 111( 0) : 4.316577 a.u. 117.460 eV + 112( 0) : 4.337395 a.u. 118.027 eV + 113( 0) : 4.357955 a.u. 118.586 eV + 114( 0) : 4.468081 a.u. 121.583 eV + 115( 0) : 4.515703 a.u. 122.879 eV + 116( 0) : 4.521179 a.u. 123.028 eV + 117( 0) : 4.522484 a.u. 123.063 eV + 118( 0) : 4.614056 a.u. 125.555 eV + 119( 0) : 4.631212 a.u. 126.022 eV + 120( 0) : 4.842245 a.u. 131.764 eV + 121( 0) : 4.912637 a.u. 133.680 eV + 122( 0) : 4.916334 a.u. 133.780 eV + 123( 0) : 4.921115 a.u. 133.910 eV + 124( 0) : 5.004135 a.u. 136.169 eV + 125( 0) : 5.017908 a.u. 136.544 eV + 126( 0) : 5.133047 a.u. 139.677 eV + 127( 0) : 5.386578 a.u. 146.576 eV + 128( 0) : 5.622423 a.u. 152.994 eV + 129( 0) : 5.778387 a.u. 157.238 eV + 130( 0) : 5.804779 a.u. 157.956 eV + 131( 0) : 5.813769 a.u. 158.201 eV + 132( 0) : 5.821293 a.u. 158.405 eV + 133( 0) : 5.855614 a.u. 159.339 eV + 134( 0) : 6.004313 a.u. 163.386 eV + 135( 0) : 6.143377 a.u. 167.170 eV + 136( 0) : 6.208634 a.u. 168.946 eV + 137( 0) : 6.248000 a.u. 170.017 eV + 138( 0) : 6.338202 a.u. 172.471 eV + 139( 0) : 6.350679 a.u. 172.811 eV + 140( 0) : 6.431891 a.u. 175.021 eV + 141( 0) : 6.881840 a.u. 187.264 eV + 142( 0) : 7.150441 a.u. 194.573 eV + 143( 0) : 9.783755 a.u. 266.230 eV + 144( 0) : 11.755531 a.u. 319.884 eV + 145( 0) : 16.777948 a.u. 456.551 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.252 sec +Reference energy ... -132.433386729 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131713 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 9.894 sec +AO-integral generation ... 0.246 sec +Half transformation ... 1.166 sec +K-integral sorting ... 3.537 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 367025 b 0 skpd 0.046 s ( 0.000 ms/b) +: 486275 b 0 skpd 0.049 s ( 0.000 ms/b) +: 280900 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87450 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176225 b 0 skpd 0.034 s ( 0.000 ms/b) +: 194775 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59625 b 0 skpd 0.026 s ( 0.000 ms/b) +: 62275 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33125 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7950 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.912 sec +AO-integral generation ... 0.304 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.407 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.136 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064411272 +EMP2(bb)= -0.048649423 +EMP2(ab)= -0.386195913 +EMP2(a) = -0.001622249 +EMP2(b) = -0.001582716 + +Initial guess performed in 0.041 sec +E(0) ... -132.433386729 +E(MP2) ... -0.502461573 +Initial E(tot) ... -132.935848302 + ... 0.170816870 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935895797 -0.502509068 -0.000047495 0.021986000 5.39 0.027473486 + *** Turning on DIIS *** + 1 -132.946605698 -0.513218969 -0.010709901 0.008093802 2.97 0.045435540 + 2 -132.959843311 -0.526456581 -0.013237613 0.003940924 2.88 0.050526209 + 3 -132.963215956 -0.529829227 -0.003372645 0.002022594 2.84 0.055099766 + 4 -132.964152625 -0.530765896 -0.000936669 0.000593041 2.86 0.056743155 + 5 -132.964286754 -0.530900025 -0.000134129 0.000206067 2.90 0.057038190 + 6 -132.964312806 -0.530926077 -0.000026051 0.000083178 2.93 0.057022608 + 7 -132.964314346 -0.530927617 -0.000001541 0.000041512 2.89 0.056986065 + 8 -132.964313485 -0.530926756 0.000000861 0.000022098 2.95 0.056968728 + 9 -132.964313110 -0.530926381 0.000000375 0.000010335 2.89 0.056962436 + 10 -132.964313016 -0.530926287 0.000000094 0.000007088 2.90 0.056961226 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433386729 +E(CORR) ... -0.530926287 +E(TOT) ... -132.964313016 +Singles norm **1/2 ... 0.056961226 ( 0.031217305, 0.025743920) +T1 diagnostic ... 0.013815126 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083524 + 10a-> 14a 9b-> 14b 0.074271 + 11a-> 15a 9b-> 14b 0.050095 + 10a-> 14a 10b-> 15b 0.047957 + 11a-> 15a 10b-> 25b 0.041028 + 10a-> 26a 9b-> 14b 0.040013 + 10a-> 14a 9b-> 26b 0.038284 + 11a-> 25a 10b-> 15b 0.031939 + 10b-> 14b 9b-> 15b 0.031061 + 10b-> 15b 9b-> 14b 0.031061 + 11a-> 15a 10a-> 14a 0.029965 + 11a-> 14a 10a-> 15a 0.029965 + 10a-> 16a 9b-> 14b 0.029695 + 11a-> 27a 10b-> 15b 0.028629 + 11a-> 21a 10b-> 21b 0.026476 + 10a-> 26a 9b-> 26b 0.026274 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022610745 + alpha-alpha-alpha ... -0.000526723 ( 2.3%) + alpha-alpha-beta ... -0.011562367 ( 51.1%) + alpha-beta -beta ... -0.010153477 ( 44.9%) + beta -beta -beta ... -0.000368179 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022610745 + +Final correlation energy ... -0.553537032 +E(CCSD) ... -132.964313016 +E(CCSD(T)) ... -132.986923761 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204413286 sqrt= 1.097457647 +W(HF) = 0.830279781 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 54.073 sec + +Fock Matrix Formation ... 0.252 sec ( 0.5%) +Initial Guess ... 0.041 sec ( 0.1%) +DIIS Solver ... 1.373 sec ( 2.5%) +State Vector Update ... 0.093 sec ( 0.2%) +Sigma-vector construction ... 32.942 sec ( 60.9%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.030 sec ( 0.1% of sigma) + (0-ext) ... 0.106 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.136 sec ( 3.4% of sigma) + (4-ext) ... 22.835 sec ( 69.3% of sigma) + ... 1.225 sec ( 3.7% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.096 sec ( 0.3% of sigma) + Fock-dressing ... 2.060 sec ( 6.3% of sigma) + (ik|jl)-dressing ... 0.119 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.500 sec ( 13.7% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.668 sec ( 14.2% of ALL) + I/O of integral and amplitudes ... 1.198 sec ( 15.6% of (T)) + External N**7 contributions ... 4.405 sec ( 57.4% of (T)) + Internal N**7 contributions ... 0.398 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.599 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986923761454 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.001335210 0.001148282 -0.001718748 + 2 C : 0.001450937 -0.001775301 0.001501624 + 3 H : -0.000945745 0.001132522 -0.000764775 + 4 N : -0.001702063 0.000472529 0.000134572 + 5 H : 0.001064835 -0.000578792 -0.000200444 + 6 H : 0.000433590 -0.000013550 0.000042038 + 7 H : 0.001033655 -0.000385692 0.001005733 + +Norm of the cartesian gradient ... 0.004836864 +RMS gradient ... 0.001055490 +MAX gradient ... 0.001775301 + +------- +TIMINGS +------- + +Total numerical gradient time ... 766.460 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986923761 Eh +Current gradient norm .... 0.004836864 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.990509006 +Lowest eigenvalues of augmented Hessian: + -0.000077946 0.000669254 0.003198810 0.005205116 0.010039775 +Length of the computed step .... 0.138764857 +The final length of the internal step .... 0.138764857 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0346912144 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0217515661 RMS(Int)= 0.0337982572 + Iter 1: RMS(Cart)= 0.0031446730 RMS(Int)= 0.0027061094 + Iter 2: RMS(Cart)= 0.0013699868 RMS(Int)= 0.0011468944 + Iter 3: RMS(Cart)= 0.0006274684 RMS(Int)= 0.0005584940 + Iter 4: RMS(Cart)= 0.0002954817 RMS(Int)= 0.0002734975 + Iter 5: RMS(Cart)= 0.0001406876 RMS(Int)= 0.0001343263 + Iter 6: RMS(Cart)= 0.0000675692 RMS(Int)= 0.0000660917 + Iter 7: RMS(Cart)= 0.0000326836 RMS(Int)= 0.0000325578 + Iter 8: RMS(Cart)= 0.0000158994 RMS(Int)= 0.0000160525 + Iter 9: RMS(Cart)= 0.0000077699 RMS(Int)= 0.0000079202 + Iter 10: RMS(Cart)= 0.0000038109 RMS(Int)= 0.0000039100 + Iter 11: RMS(Cart)= 0.0000018747 RMS(Int)= 0.0000019312 + Iter 12: RMS(Cart)= 0.0000009243 RMS(Int)= 0.0000009543 + Iter 13: RMS(Cart)= 0.0000004566 RMS(Int)= 0.0000004717 + Iter 14: RMS(Cart)= 0.0000002259 RMS(Int)= 0.0000002333 + Iter 15: RMS(Cart)= 0.0000001119 RMS(Int)= 0.0000001154 + Iter 16: RMS(Cart)= 0.0000000555 RMS(Int)= 0.0000000571 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000673951 0.0000050000 NO + RMS gradient 0.0006928187 0.0001000000 NO + MAX gradient 0.0016505829 0.0003000000 NO + RMS step 0.0346912144 0.0020000000 NO + MAX step 0.1315221398 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0039 Max(Angles) 1.81 + Max(Dihed) 0.00 Max(Improp) 7.54 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2107 -0.001066 0.0006 1.2112 + 2. B(H 2,C 1) 1.0656 0.001651 -0.0002 1.0654 + 3. B(H 4,N 3) 1.0275 0.001162 -0.0012 1.0264 + 4. B(H 5,N 3) 1.0262 0.000147 -0.0003 1.0259 + 5. B(H 6,N 3) 2.2894 -0.000072 0.0039 2.2933 + 6. B(H 6,C 0) 1.0717 0.001318 -0.0005 1.0712 + 7. L(C 1,C 0,H 6, 2) 180.81 0.000349 -1.09 179.71 + 8. L(C 1,C 0,H 6, 1) 180.07 -0.000184 -0.61 179.46 + 9. L(C 0,C 1,H 2, 1) 180.42 0.000209 0.00 180.43 + 10. L(C 0,C 1,H 2, 2) 180.37 -0.000075 -0.13 180.24 + 11. A(H 4,N 3,H 6) 127.81 0.000185 0.76 128.57 + 12. A(H 5,N 3,H 6) 128.40 0.000130 0.86 129.26 + 13. A(H 4,N 3,H 5) 102.80 -0.000413 0.24 103.04 + 14. L(C 0,H 6,N 3,H 4, 2) 179.26 0.000046 -1.81 177.46 + 15. L(C 0,H 6,N 3,H 4, 1) 179.35 -0.000083 0.08 179.43 + 16. I(H 4,H 6,H 5,N 3) 10.53 0.000520 -7.54 3.00 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 33 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.905733 0.352681 -0.192753 + C -1.675983 1.063519 -0.799781 + H -2.348550 1.693552 -1.334407 + N 1.279626 -1.591489 1.469693 + H 1.934154 -2.281313 1.083476 + H 1.500588 -1.606435 2.471426 + H -0.218303 -0.269759 0.343445 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.711586 0.666470 -0.364250 + 1 C 6.0000 0 12.011 -3.167148 2.009760 -1.511366 + 2 H 1.0000 0 1.008 -4.438117 3.200349 -2.521664 + 3 N 7.0000 0 14.007 2.418143 -3.007479 2.777316 + 4 H 1.0000 0 1.008 3.655021 -4.311057 2.047473 + 5 H 1.0000 0 1.008 2.835700 -3.035722 4.670318 + 6 H 1.0000 0 1.008 -0.412533 -0.509771 0.649017 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211222002817 0.00000000 0.00000000 + H 2 1 0 1.065417030891 179.62834486 0.00000000 + N 1 2 3 3.364418975789 178.98076740 339.65640625 + H 4 1 2 1.026365409474 128.07358741 291.71520649 + H 4 1 2 1.025922549001 129.10860822 107.60705682 + H 1 2 3 1.071213875571 179.52800357 1.72518796 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288877872704 0.00000000 0.00000000 + H 2 1 0 2.013346406799 179.62834486 0.00000000 + N 1 2 3 6.357830464008 178.98076740 339.65640625 + H 4 1 2 1.939549537237 128.07358741 291.71520649 + H 4 1 2 1.938712652226 129.10860822 107.60705682 + H 1 2 3 2.024300855685 179.52800357 1.72518796 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4325 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.174901998503 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.781e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4374716615 0.000000000000 0.00089241 0.00002153 0.0118975 0.7000 + 1 -132.4376062757 -0.000134614202 0.00090324 0.00002046 0.0100830 0.7000 + ***Turning on DIIS*** + 2 -132.4377243153 -0.000118039654 0.00259701 0.00005779 0.0084731 0.0000 + 3 -132.4382673933 -0.000543078004 0.00112876 0.00002929 0.0046357 0.0000 + 4 -132.4378186979 0.000448695423 0.00115495 0.00002533 0.0034756 0.0000 + 5 -132.4383347938 -0.000516095898 0.00105278 0.00002252 0.0025322 0.0000 + 6 -132.4381811341 0.000153659716 0.00095122 0.00002072 0.0018087 0.0000 + 7 -132.4383420956 -0.000160961453 0.00119713 0.00002617 0.0013030 0.0000 + 8 -132.4382667094 0.000075386164 0.00155839 0.00003621 0.0008045 0.0000 + 9 -132.4383997266 -0.000133017219 0.00044507 0.00001032 0.0001723 0.0000 + 10 -132.4384010926 -0.000001365992 0.00004472 0.00000129 0.0000556 0.0000 + 11 -132.4384010690 0.000000023588 0.00002246 0.00000062 0.0000241 0.0000 + 12 -132.4384063486 -0.000005279551 0.00001297 0.00000039 0.0000108 0.0000 + 13 -132.4384042089 0.000002139642 0.00000170 0.00000007 0.0000018 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 14 CYCLES * + ***************************************************** + +Total Energy : -132.43840519 Eh -3603.83222 eV + Last Energy change ... -9.7871e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.4940e-06 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759367 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009367 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577867 a.u. -423.895 eV + 1( 2) : -11.222806 a.u. -305.388 eV + 2( 2) : -11.219091 a.u. -305.287 eV + 3( 2) : -1.055308 a.u. -28.716 eV + 4( 2) : -1.006406 a.u. -27.386 eV + 5( 2) : -0.744642 a.u. -20.263 eV + 6( 2) : -0.657537 a.u. -17.892 eV + 7( 2) : -0.634117 a.u. -17.255 eV + 8( 2) : -0.480468 a.u. -13.074 eV + 9( 2) : -0.388544 a.u. -10.573 eV + 10( 2) : -0.388497 a.u. -10.572 eV + 11( 1) : -0.185098 a.u. -5.037 eV alpha= -14.462 beta= 4.388 + 12( 0) : 0.126394 a.u. 3.439 eV + 13( 0) : 0.168663 a.u. 4.590 eV + 14( 0) : 0.190857 a.u. 5.193 eV + 15( 0) : 0.193439 a.u. 5.264 eV + 16( 0) : 0.198230 a.u. 5.394 eV + 17( 0) : 0.260273 a.u. 7.082 eV + 18( 0) : 0.344988 a.u. 9.388 eV + 19( 0) : 0.411790 a.u. 11.205 eV + 20( 0) : 0.427850 a.u. 11.642 eV + 21( 0) : 0.448418 a.u. 12.202 eV + 22( 0) : 0.479487 a.u. 13.048 eV + 23( 0) : 0.551365 a.u. 15.003 eV + 24( 0) : 0.557733 a.u. 15.177 eV + 25( 0) : 0.560405 a.u. 15.249 eV + 26( 0) : 0.605707 a.u. 16.482 eV + 27( 0) : 0.625879 a.u. 17.031 eV + 28( 0) : 0.635716 a.u. 17.299 eV + 29( 0) : 0.666206 a.u. 18.128 eV + 30( 0) : 0.698535 a.u. 19.008 eV + 31( 0) : 0.790343 a.u. 21.506 eV + 32( 0) : 0.790346 a.u. 21.506 eV + 33( 0) : 0.801354 a.u. 21.806 eV + 34( 0) : 0.802047 a.u. 21.825 eV + 35( 0) : 0.814393 a.u. 22.161 eV + 36( 0) : 0.839295 a.u. 22.838 eV + 37( 0) : 0.851195 a.u. 23.162 eV + 38( 0) : 0.895983 a.u. 24.381 eV + 39( 0) : 0.952368 a.u. 25.915 eV + 40( 0) : 1.040742 a.u. 28.320 eV + 41( 0) : 1.079000 a.u. 29.361 eV + 42( 0) : 1.099322 a.u. 29.914 eV + 43( 0) : 1.112730 a.u. 30.279 eV + 44( 0) : 1.112918 a.u. 30.284 eV + 45( 0) : 1.142449 a.u. 31.088 eV + 46( 0) : 1.177249 a.u. 32.035 eV + 47( 0) : 1.357183 a.u. 36.931 eV + 48( 0) : 1.403247 a.u. 38.184 eV + 49( 0) : 1.427603 a.u. 38.847 eV + 50( 0) : 1.469430 a.u. 39.985 eV + 51( 0) : 1.506649 a.u. 40.998 eV + 52( 0) : 1.541625 a.u. 41.950 eV + 53( 0) : 1.548380 a.u. 42.134 eV + 54( 0) : 1.580151 a.u. 42.998 eV + 55( 0) : 1.677201 a.u. 45.639 eV + 56( 0) : 1.714510 a.u. 46.654 eV + 57( 0) : 1.730777 a.u. 47.097 eV + 58( 0) : 1.802284 a.u. 49.043 eV + 59( 0) : 1.852743 a.u. 50.416 eV + 60( 0) : 1.994015 a.u. 54.260 eV + 61( 0) : 2.082238 a.u. 56.661 eV + 62( 0) : 2.344339 a.u. 63.793 eV + 63( 0) : 2.348951 a.u. 63.918 eV + 64( 0) : 2.509207 a.u. 68.279 eV + 65( 0) : 2.568408 a.u. 69.890 eV + 66( 0) : 2.656108 a.u. 72.276 eV + 67( 0) : 2.731017 a.u. 74.315 eV + 68( 0) : 2.731019 a.u. 74.315 eV + 69( 0) : 2.733479 a.u. 74.382 eV + 70( 0) : 2.793702 a.u. 76.021 eV + 71( 0) : 2.797187 a.u. 76.115 eV + 72( 0) : 2.840296 a.u. 77.288 eV + 73( 0) : 2.840296 a.u. 77.288 eV + 74( 0) : 3.037560 a.u. 82.656 eV + 75( 0) : 3.038821 a.u. 82.691 eV + 76( 0) : 3.177514 a.u. 86.465 eV + 77( 0) : 3.181012 a.u. 86.560 eV + 78( 0) : 3.230136 a.u. 87.896 eV + 79( 0) : 3.233254 a.u. 87.981 eV + 80( 0) : 3.243724 a.u. 88.266 eV + 81( 0) : 3.245181 a.u. 88.306 eV + 82( 0) : 3.245184 a.u. 88.306 eV + 83( 0) : 3.253579 a.u. 88.534 eV + 84( 0) : 3.253579 a.u. 88.534 eV + 85( 0) : 3.267698 a.u. 88.919 eV + 86( 0) : 3.279838 a.u. 89.249 eV + 87( 0) : 3.317683 a.u. 90.279 eV + 88( 0) : 3.317684 a.u. 90.279 eV + 89( 0) : 3.439031 a.u. 93.581 eV + 90( 0) : 3.476472 a.u. 94.600 eV + 91( 0) : 3.481000 a.u. 94.723 eV + 92( 0) : 3.488804 a.u. 94.935 eV + 93( 0) : 3.491245 a.u. 95.002 eV + 94( 0) : 3.491296 a.u. 95.003 eV + 95( 0) : 3.534563 a.u. 96.180 eV + 96( 0) : 3.632848 a.u. 98.855 eV + 97( 0) : 3.676179 a.u. 100.034 eV + 98( 0) : 3.750403 a.u. 102.054 eV + 99( 0) : 3.757618 a.u. 102.250 eV + 100( 0) : 3.773245 a.u. 102.675 eV + 101( 0) : 3.890822 a.u. 105.875 eV + 102( 0) : 3.922829 a.u. 106.746 eV + 103( 0) : 3.923096 a.u. 106.753 eV + 104( 0) : 3.969787 a.u. 108.023 eV + 105( 0) : 4.064290 a.u. 110.595 eV + 106( 0) : 4.110611 a.u. 111.855 eV + 107( 0) : 4.139146 a.u. 112.632 eV + 108( 0) : 4.168067 a.u. 113.419 eV + 109( 0) : 4.194057 a.u. 114.126 eV + 110( 0) : 4.245501 a.u. 115.526 eV + 111( 0) : 4.321318 a.u. 117.589 eV + 112( 0) : 4.337500 a.u. 118.029 eV + 113( 0) : 4.354158 a.u. 118.483 eV + 114( 0) : 4.469148 a.u. 121.612 eV + 115( 0) : 4.516400 a.u. 122.897 eV + 116( 0) : 4.521070 a.u. 123.025 eV + 117( 0) : 4.522608 a.u. 123.066 eV + 118( 0) : 4.615899 a.u. 125.605 eV + 119( 0) : 4.638245 a.u. 126.213 eV + 120( 0) : 4.853631 a.u. 132.074 eV + 121( 0) : 4.903313 a.u. 133.426 eV + 122( 0) : 4.916647 a.u. 133.789 eV + 123( 0) : 4.916729 a.u. 133.791 eV + 124( 0) : 5.002443 a.u. 136.123 eV + 125( 0) : 5.017375 a.u. 136.530 eV + 126( 0) : 5.133446 a.u. 139.688 eV + 127( 0) : 5.386813 a.u. 146.583 eV + 128( 0) : 5.623915 a.u. 153.035 eV + 129( 0) : 5.779851 a.u. 157.278 eV + 130( 0) : 5.805515 a.u. 157.976 eV + 131( 0) : 5.814053 a.u. 158.208 eV + 132( 0) : 5.823385 a.u. 158.462 eV + 133( 0) : 5.858246 a.u. 159.411 eV + 134( 0) : 6.006865 a.u. 163.455 eV + 135( 0) : 6.144582 a.u. 167.203 eV + 136( 0) : 6.212261 a.u. 169.044 eV + 137( 0) : 6.249360 a.u. 170.054 eV + 138( 0) : 6.339205 a.u. 172.499 eV + 139( 0) : 6.351199 a.u. 172.825 eV + 140( 0) : 6.432019 a.u. 175.024 eV + 141( 0) : 6.880124 a.u. 187.218 eV + 142( 0) : 7.152772 a.u. 194.637 eV + 143( 0) : 9.787025 a.u. 266.318 eV + 144( 0) : 11.773026 a.u. 320.360 eV + 145( 0) : 16.763571 a.u. 456.160 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.249 sec +Reference energy ... -132.433427818 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.386 sec +AO-integral generation ... 0.246 sec +Half transformation ... 1.612 sec +K-integral sorting ... 4.957 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 366748 b 0 skpd 0.046 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.051 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.027 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.830 sec +AO-integral generation ... 0.306 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.438 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.127 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064413859 +EMP2(bb)= -0.048653777 +EMP2(ab)= -0.386208579 +EMP2(a) = -0.001622188 +EMP2(b) = -0.001582691 + +Initial guess performed in 0.046 sec +E(0) ... -132.433427818 +E(MP2) ... -0.502481094 +Initial E(tot) ... -132.935908912 + ... 0.170849190 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935956407 -0.502528589 -0.000047495 0.022012966 3.58 0.027473800 + *** Turning on DIIS *** + 1 -132.946642983 -0.513215165 -0.010686576 0.008108554 2.81 0.045454538 + 2 -132.959881849 -0.526454031 -0.013238866 0.003948982 2.86 0.050542852 + 3 -132.963254624 -0.529826806 -0.003372775 0.002028201 2.85 0.055119565 + 4 -132.964192338 -0.530764519 -0.000937713 0.000595108 2.87 0.056764337 + 5 -132.964326761 -0.530898943 -0.000134424 0.000243532 2.88 0.057059091 + 6 -132.964352849 -0.530925031 -0.000026088 0.000098104 2.94 0.057043057 + 7 -132.964354393 -0.530926575 -0.000001545 0.000048424 2.96 0.057006338 + 8 -132.964353535 -0.530925717 0.000000859 0.000025790 2.94 0.056988937 + 9 -132.964353160 -0.530925342 0.000000375 0.000012106 2.95 0.056982599 + 10 -132.964353070 -0.530925252 0.000000090 0.000004595 3.05 0.056981338 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433427818 +E(CORR) ... -0.530925252 +E(TOT) ... -132.964353070 +Singles norm **1/2 ... 0.056981338 ( 0.031220946, 0.025760391) +T1 diagnostic ... 0.013820004 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083666 + 10a-> 14a 9b-> 14b 0.075105 + 11a-> 15a 9b-> 14b 0.050341 + 10a-> 14a 10b-> 15b 0.048342 + 11a-> 15a 10b-> 25b 0.045266 + 10a-> 26a 9b-> 14b 0.040178 + 10a-> 14a 9b-> 26b 0.038568 + 11a-> 25a 10b-> 15b 0.035172 + 10b-> 15b 9b-> 14b 0.031183 + 10b-> 14b 9b-> 15b 0.031183 + 11a-> 15a 10a-> 14a 0.030185 + 11a-> 14a 10a-> 15a 0.030185 + 11a-> 27a 10b-> 15b 0.028699 + 10a-> 16a 9b-> 14b 0.028616 + 11a-> 21a 10b-> 21b 0.026529 + 10a-> 14a 10b-> 25b 0.026391 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022615706 + alpha-alpha-alpha ... -0.000526618 ( 2.3%) + alpha-alpha-beta ... -0.011564595 ( 51.1%) + alpha-beta -beta ... -0.010156327 ( 44.9%) + beta -beta -beta ... -0.000368166 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022615706 + +Final correlation energy ... -0.553540958 +E(CCSD) ... -132.964353070 +E(CCSD(T)) ... -132.986968776 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204426757 sqrt= 1.097463784 +W(HF) = 0.830270495 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 54.757 sec + +Fock Matrix Formation ... 0.249 sec ( 0.5%) +Initial Guess ... 0.046 sec ( 0.1%) +DIIS Solver ... 1.388 sec ( 2.5%) +State Vector Update ... 0.078 sec ( 0.1%) +Sigma-vector construction ... 31.225 sec ( 57.0%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.030 sec ( 0.1% of sigma) + (0-ext) ... 0.104 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.144 sec ( 3.7% of sigma) + (4-ext) ... 20.988 sec ( 67.2% of sigma) + ... 1.298 sec ( 4.2% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.097 sec ( 0.3% of sigma) + Fock-dressing ... 2.040 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.119 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.552 sec ( 14.6% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.630 sec ( 13.9% of ALL) + I/O of integral and amplitudes ... 1.191 sec ( 15.6% of (T)) + External N**7 contributions ... 4.378 sec ( 57.4% of (T)) + Internal N**7 contributions ... 0.411 sec ( 5.4% of (T)) + N**6 triples energy contributions ... 1.580 sec ( 20.7% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986968775670 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000803621 0.000249565 -0.000454272 + 2 C : 0.000721752 -0.001001330 0.000740291 + 3 H : -0.000742777 0.001066727 -0.000768191 + 4 N : -0.000756174 0.000469739 -0.000157441 + 5 H : 0.000360163 -0.000193550 0.000336222 + 6 H : 0.000349101 -0.000285769 -0.000202156 + 7 H : 0.000871556 -0.000305381 0.000505548 + +Norm of the cartesian gradient ... 0.002777792 +RMS gradient ... 0.000606164 +MAX gradient ... 0.001066727 + +------- +TIMINGS +------- + +Total numerical gradient time ... 791.553 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986968776 Eh +Current gradient norm .... 0.002777792 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998617009 +Lowest eigenvalues of augmented Hessian: + -0.000016332 0.000659497 0.003105524 0.005172838 0.009975698 +Length of the computed step .... 0.052647235 +The final length of the internal step .... 0.052647235 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0131618087 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0043464483 RMS(Int)= 0.0086145777 + Iter 1: RMS(Cart)= 0.0013109561 RMS(Int)= 0.0028408506 + Iter 2: RMS(Cart)= 0.0007189644 RMS(Int)= 0.0014371282 + Iter 3: RMS(Cart)= 0.0003899873 RMS(Int)= 0.0007280709 + Iter 4: RMS(Cart)= 0.0002097710 RMS(Int)= 0.0003691001 + Iter 5: RMS(Cart)= 0.0001120494 RMS(Int)= 0.0001872396 + Iter 6: RMS(Cart)= 0.0000595075 RMS(Int)= 0.0000950479 + Iter 7: RMS(Cart)= 0.0000314517 RMS(Int)= 0.0000482803 + Iter 8: RMS(Cart)= 0.0000165559 RMS(Int)= 0.0000245391 + Iter 9: RMS(Cart)= 0.0000086848 RMS(Int)= 0.0000124790 + Iter 10: RMS(Cart)= 0.0000045424 RMS(Int)= 0.0000063489 + Iter 11: RMS(Cart)= 0.0000023697 RMS(Int)= 0.0000032314 + Iter 12: RMS(Cart)= 0.0000012334 RMS(Int)= 0.0000016452 + Iter 13: RMS(Cart)= 0.0000006408 RMS(Int)= 0.0000008378 + Iter 14: RMS(Cart)= 0.0000003323 RMS(Int)= 0.0000004268 + Iter 15: RMS(Cart)= 0.0000001721 RMS(Int)= 0.0000002174 + Iter 16: RMS(Cart)= 0.0000000890 RMS(Int)= 0.0000001108 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000450142 0.0000050000 NO + RMS gradient 0.0004951532 0.0001000000 NO + MAX gradient 0.0014851840 0.0003000000 NO + RMS step 0.0131618087 0.0020000000 NO + MAX step 0.0454473108 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0020 Max(Angles) 2.60 + Max(Dihed) 0.00 Max(Improp) 1.38 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2112 0.000066 -0.0002 1.2110 + 2. B(H 2,C 1) 1.0654 0.001485 -0.0017 1.0637 + 3. B(H 4,N 3) 1.0264 0.000233 -0.0004 1.0260 + 4. B(H 5,N 3) 1.0259 -0.000118 -0.0000 1.0259 + 5. B(H 6,N 3) 2.2933 -0.000037 0.0020 2.2953 + 6. B(H 6,C 0) 1.0712 0.000954 -0.0014 1.0698 + 7. L(C 1,C 0,H 6, 2) 179.71 -0.000023 0.21 179.93 + 8. L(C 1,C 0,H 6, 1) 179.46 -0.000295 0.30 179.76 + 9. L(C 0,C 1,H 2, 1) 180.43 0.000258 -0.02 180.41 + 10. L(C 0,C 1,H 2, 2) 180.24 0.000029 -0.04 180.20 + 11. A(H 4,N 3,H 6) 128.25 0.000301 -0.10 128.16 + 12. A(H 5,N 3,H 6) 128.95 0.000305 -0.18 128.77 + 13. A(H 4,N 3,H 5) 102.73 -0.000613 0.23 102.96 + 14. L(C 0,H 6,N 3,H 4, 2) 177.46 0.000004 -2.60 174.85 + 15. L(C 0,H 6,N 3,H 4, 1) 179.43 -0.000056 -0.27 179.16 + 16. I(H 4,H 6,H 5,N 3) 2.94 0.000128 -1.38 1.56 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 34 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.906548 0.352405 -0.191594 + C -1.674641 1.063728 -0.800346 + H -2.344766 1.693241 -1.335276 + N 1.285126 -1.587061 1.468872 + H 1.932698 -2.281817 1.080849 + H 1.499505 -1.606858 2.471908 + H -0.225575 -0.272883 0.346687 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.713128 0.665950 -0.362060 + 1 C 6.0000 0 12.011 -3.164613 2.010154 -1.512435 + 2 H 1.0000 0 1.008 -4.430965 3.199762 -2.523305 + 3 N 7.0000 0 14.007 2.428536 -2.999110 2.775765 + 4 H 1.0000 0 1.008 3.652271 -4.312009 2.042508 + 5 H 1.0000 0 1.008 2.833653 -3.036522 4.671229 + 6 H 1.0000 0 1.008 -0.426276 -0.515675 0.655143 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211001636454 0.00000000 0.00000000 + H 2 1 0 1.063721739460 179.64729566 0.00000000 + N 1 2 3 3.364834323932 178.72202451 334.14367904 + H 4 1 2 1.025961922176 127.93776114 292.28726457 + H 4 1 2 1.025881281735 129.02966234 109.56702145 + H 1 2 3 1.069792528699 179.78722824 10.88442075 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288461440628 0.00000000 0.00000000 + H 2 1 0 2.010142770277 179.64729566 0.00000000 + N 1 2 3 6.358615358249 178.72202451 334.14367904 + H 4 1 2 1.938787056744 127.93776114 292.28726457 + H 4 1 2 1.938634668396 129.02966234 109.56702145 + H 1 2 3 2.021614899356 179.78722824 10.88442075 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4325 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.188306403418 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.768e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4384975540 0.000000000000 0.00021224 0.00000687 0.0016500 0.7000 + 1 -132.4385023179 -0.000004763985 0.00018298 0.00000607 0.0013948 0.7000 + ***Turning on DIIS*** + 2 -132.4385063697 -0.000004051766 0.00044843 0.00001566 0.0011692 0.0000 + 3 -132.4382927569 0.000213612797 0.00021727 0.00000639 0.0006260 0.0000 + 4 -132.4386301955 -0.000337438572 0.00018253 0.00000468 0.0004246 0.0000 + 5 -132.4384863928 0.000143802666 0.00015217 0.00000332 0.0002814 0.0000 + 6 -132.4385292199 -0.000042827041 0.00014697 0.00000316 0.0001895 0.0000 + 7 -132.4385586720 -0.000029452157 0.00017175 0.00000376 0.0001212 0.0000 + 8 -132.4385079994 0.000050672568 0.00011094 0.00000245 0.0000512 0.0000 + 9 -132.4385199376 -0.000011938118 0.00003711 0.00000083 0.0000181 0.0000 + 10 -132.4385256169 -0.000005679324 0.00000601 0.00000016 0.0000058 0.0000 + 11 -132.4385241664 0.000001450489 0.00000111 0.00000005 0.0000014 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -132.43852491 Eh -3603.83548 eV + Last Energy change ... -7.4088e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 6.8623e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759366 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009366 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577669 a.u. -423.890 eV + 1( 2) : -11.222624 a.u. -305.383 eV + 2( 2) : -11.218916 a.u. -305.282 eV + 3( 2) : -1.055128 a.u. -28.711 eV + 4( 2) : -1.006570 a.u. -27.390 eV + 5( 2) : -0.745241 a.u. -20.279 eV + 6( 2) : -0.658062 a.u. -17.907 eV + 7( 2) : -0.634705 a.u. -17.271 eV + 8( 2) : -0.479984 a.u. -13.061 eV + 9( 2) : -0.388630 a.u. -10.575 eV + 10( 2) : -0.388583 a.u. -10.574 eV + 11( 1) : -0.184989 a.u. -5.034 eV alpha= -14.459 beta= 4.391 + 12( 0) : 0.126470 a.u. 3.441 eV + 13( 0) : 0.168734 a.u. 4.591 eV + 14( 0) : 0.190839 a.u. 5.193 eV + 15( 0) : 0.193454 a.u. 5.264 eV + 16( 0) : 0.198247 a.u. 5.395 eV + 17( 0) : 0.260191 a.u. 7.080 eV + 18( 0) : 0.345019 a.u. 9.388 eV + 19( 0) : 0.412283 a.u. 11.219 eV + 20( 0) : 0.428007 a.u. 11.647 eV + 21( 0) : 0.448391 a.u. 12.201 eV + 22( 0) : 0.479688 a.u. 13.053 eV + 23( 0) : 0.550705 a.u. 14.985 eV + 24( 0) : 0.558061 a.u. 15.186 eV + 25( 0) : 0.559764 a.u. 15.232 eV + 26( 0) : 0.605822 a.u. 16.485 eV + 27( 0) : 0.625903 a.u. 17.032 eV + 28( 0) : 0.635900 a.u. 17.304 eV + 29( 0) : 0.666762 a.u. 18.144 eV + 30( 0) : 0.698642 a.u. 19.011 eV + 31( 0) : 0.790307 a.u. 21.505 eV + 32( 0) : 0.790313 a.u. 21.506 eV + 33( 0) : 0.801584 a.u. 21.812 eV + 34( 0) : 0.802474 a.u. 21.836 eV + 35( 0) : 0.814268 a.u. 22.157 eV + 36( 0) : 0.839483 a.u. 22.843 eV + 37( 0) : 0.852211 a.u. 23.190 eV + 38( 0) : 0.896802 a.u. 24.403 eV + 39( 0) : 0.951885 a.u. 25.902 eV + 40( 0) : 1.041387 a.u. 28.338 eV + 41( 0) : 1.079313 a.u. 29.370 eV + 42( 0) : 1.100011 a.u. 29.933 eV + 43( 0) : 1.112677 a.u. 30.277 eV + 44( 0) : 1.112756 a.u. 30.280 eV + 45( 0) : 1.142676 a.u. 31.094 eV + 46( 0) : 1.176835 a.u. 32.023 eV + 47( 0) : 1.356410 a.u. 36.910 eV + 48( 0) : 1.403853 a.u. 38.201 eV + 49( 0) : 1.427136 a.u. 38.834 eV + 50( 0) : 1.470254 a.u. 40.008 eV + 51( 0) : 1.507612 a.u. 41.024 eV + 52( 0) : 1.541990 a.u. 41.960 eV + 53( 0) : 1.549027 a.u. 42.151 eV + 54( 0) : 1.580078 a.u. 42.996 eV + 55( 0) : 1.679326 a.u. 45.697 eV + 56( 0) : 1.714307 a.u. 46.649 eV + 57( 0) : 1.731017 a.u. 47.103 eV + 58( 0) : 1.802490 a.u. 49.048 eV + 59( 0) : 1.854099 a.u. 50.453 eV + 60( 0) : 1.993504 a.u. 54.246 eV + 61( 0) : 2.082272 a.u. 56.661 eV + 62( 0) : 2.344507 a.u. 63.797 eV + 63( 0) : 2.349050 a.u. 63.921 eV + 64( 0) : 2.509868 a.u. 68.297 eV + 65( 0) : 2.567878 a.u. 69.876 eV + 66( 0) : 2.656262 a.u. 72.281 eV + 67( 0) : 2.731184 a.u. 74.319 eV + 68( 0) : 2.731225 a.u. 74.320 eV + 69( 0) : 2.732032 a.u. 74.342 eV + 70( 0) : 2.794310 a.u. 76.037 eV + 71( 0) : 2.797796 a.u. 76.132 eV + 72( 0) : 2.840210 a.u. 77.286 eV + 73( 0) : 2.840210 a.u. 77.286 eV + 74( 0) : 3.037140 a.u. 82.645 eV + 75( 0) : 3.038449 a.u. 82.680 eV + 76( 0) : 3.177750 a.u. 86.471 eV + 77( 0) : 3.181432 a.u. 86.571 eV + 78( 0) : 3.229832 a.u. 87.888 eV + 79( 0) : 3.232498 a.u. 87.961 eV + 80( 0) : 3.244677 a.u. 88.292 eV + 81( 0) : 3.244699 a.u. 88.293 eV + 82( 0) : 3.245723 a.u. 88.321 eV + 83( 0) : 3.253734 a.u. 88.539 eV + 84( 0) : 3.253734 a.u. 88.539 eV + 85( 0) : 3.268956 a.u. 88.953 eV + 86( 0) : 3.282316 a.u. 89.316 eV + 87( 0) : 3.317532 a.u. 90.275 eV + 88( 0) : 3.317533 a.u. 90.275 eV + 89( 0) : 3.437471 a.u. 93.538 eV + 90( 0) : 3.477820 a.u. 94.636 eV + 91( 0) : 3.481907 a.u. 94.748 eV + 92( 0) : 3.489851 a.u. 94.964 eV + 93( 0) : 3.492027 a.u. 95.023 eV + 94( 0) : 3.492240 a.u. 95.029 eV + 95( 0) : 3.534460 a.u. 96.178 eV + 96( 0) : 3.632411 a.u. 98.843 eV + 97( 0) : 3.674301 a.u. 99.983 eV + 98( 0) : 3.750529 a.u. 102.057 eV + 99( 0) : 3.758086 a.u. 102.263 eV + 100( 0) : 3.774389 a.u. 102.706 eV + 101( 0) : 3.892807 a.u. 105.929 eV + 102( 0) : 3.924926 a.u. 106.803 eV + 103( 0) : 3.925201 a.u. 106.810 eV + 104( 0) : 3.970901 a.u. 108.054 eV + 105( 0) : 4.064673 a.u. 110.605 eV + 106( 0) : 4.110411 a.u. 111.850 eV + 107( 0) : 4.140086 a.u. 112.657 eV + 108( 0) : 4.168382 a.u. 113.427 eV + 109( 0) : 4.194597 a.u. 114.141 eV + 110( 0) : 4.246154 a.u. 115.544 eV + 111( 0) : 4.323246 a.u. 117.641 eV + 112( 0) : 4.338796 a.u. 118.065 eV + 113( 0) : 4.354306 a.u. 118.487 eV + 114( 0) : 4.469486 a.u. 121.621 eV + 115( 0) : 4.516765 a.u. 122.907 eV + 116( 0) : 4.523798 a.u. 123.099 eV + 117( 0) : 4.524794 a.u. 123.126 eV + 118( 0) : 4.613840 a.u. 125.549 eV + 119( 0) : 4.640924 a.u. 126.286 eV + 120( 0) : 4.855576 a.u. 132.127 eV + 121( 0) : 4.905011 a.u. 133.472 eV + 122( 0) : 4.921073 a.u. 133.909 eV + 123( 0) : 4.921102 a.u. 133.910 eV + 124( 0) : 5.001054 a.u. 136.086 eV + 125( 0) : 5.017806 a.u. 136.541 eV + 126( 0) : 5.136824 a.u. 139.780 eV + 127( 0) : 5.387825 a.u. 146.610 eV + 128( 0) : 5.623133 a.u. 153.013 eV + 129( 0) : 5.784087 a.u. 157.393 eV + 130( 0) : 5.809643 a.u. 158.088 eV + 131( 0) : 5.820579 a.u. 158.386 eV + 132( 0) : 5.826651 a.u. 158.551 eV + 133( 0) : 5.860263 a.u. 159.466 eV + 134( 0) : 6.007582 a.u. 163.475 eV + 135( 0) : 6.149000 a.u. 167.323 eV + 136( 0) : 6.212636 a.u. 169.054 eV + 137( 0) : 6.251764 a.u. 170.119 eV + 138( 0) : 6.341741 a.u. 172.568 eV + 139( 0) : 6.353652 a.u. 172.892 eV + 140( 0) : 6.434531 a.u. 175.092 eV + 141( 0) : 6.886187 a.u. 187.383 eV + 142( 0) : 7.151444 a.u. 194.601 eV + 143( 0) : 9.810542 a.u. 266.958 eV + 144( 0) : 11.779834 a.u. 320.546 eV + 145( 0) : 16.772317 a.u. 456.398 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.250 sec +Reference energy ... -132.433548032 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 9.598 sec +AO-integral generation ... 0.246 sec +Half transformation ... 1.545 sec +K-integral sorting ... 3.373 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 366748 b 0 skpd 0.047 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.051 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.049 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.032 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.550 sec +AO-integral generation ... 0.309 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.160 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.129 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064402176 +EMP2(bb)= -0.048641781 +EMP2(ab)= -0.386134315 +EMP2(a) = -0.001622128 +EMP2(b) = -0.001582661 + +Initial guess performed in 0.048 sec +E(0) ... -132.433548032 +E(MP2) ... -0.502383061 +Initial E(tot) ... -132.935931093 + ... 0.170737650 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935978603 -0.502430571 -0.000047510 0.021985043 3.16 0.027474059 + *** Turning on DIIS *** + 1 -132.946688731 -0.513140699 -0.010710128 0.008105059 2.82 0.045438928 + 2 -132.959917173 -0.526369142 -0.013228442 0.003946830 2.86 0.050527333 + 3 -132.963283827 -0.529735795 -0.003366654 0.002026954 2.82 0.055098830 + 4 -132.964219751 -0.530671720 -0.000935924 0.000594474 2.87 0.056741951 + 5 -132.964353918 -0.530805886 -0.000134167 0.000244918 2.87 0.057036013 + 6 -132.964379920 -0.530831889 -0.000026002 0.000098579 2.89 0.057019739 + 7 -132.964381452 -0.530833420 -0.000001532 0.000048957 2.94 0.056982980 + 8 -132.964380594 -0.530832562 0.000000858 0.000026084 2.91 0.056965590 + 9 -132.964380221 -0.530832189 0.000000373 0.000012254 2.88 0.056959270 + 10 -132.964380131 -0.530832099 0.000000090 0.000004663 2.86 0.056958021 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433548032 +E(CORR) ... -0.530832099 +E(TOT) ... -132.964380131 +Singles norm **1/2 ... 0.056958021 ( 0.031204195, 0.025753827) +T1 diagnostic ... 0.013814349 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083642 + 10a-> 14a 9b-> 14b 0.074839 + 11a-> 15a 9b-> 14b 0.050276 + 10a-> 14a 10b-> 15b 0.048227 + 11a-> 15a 10b-> 25b 0.046061 + 10a-> 26a 9b-> 14b 0.040103 + 10a-> 14a 9b-> 26b 0.038454 + 11a-> 25a 10b-> 15b 0.037081 + 10b-> 15b 9b-> 14b 0.031149 + 10b-> 14b 9b-> 15b 0.031149 + 11a-> 15a 10a-> 14a 0.030122 + 11a-> 14a 10a-> 15a 0.030122 + 10a-> 16a 9b-> 14b 0.028993 + 11a-> 27a 10b-> 15b 0.028699 + 10a-> 14a 10b-> 25b 0.026798 + 11a-> 21a 10b-> 21b 0.026519 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022598109 + alpha-alpha-alpha ... -0.000526333 ( 2.3%) + alpha-alpha-beta ... -0.011555769 ( 51.1%) + alpha-beta -beta ... -0.010148064 ( 44.9%) + beta -beta -beta ... -0.000367942 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022598109 + +Final correlation energy ... -0.553430208 +E(CCSD) ... -132.964380131 +E(CCSD(T)) ... -132.986978240 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204279832 sqrt= 1.097396844 +W(HF) = 0.830371790 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 50.761 sec + +Fock Matrix Formation ... 0.250 sec ( 0.5%) +Initial Guess ... 0.048 sec ( 0.1%) +DIIS Solver ... 1.340 sec ( 2.6%) +State Vector Update ... 0.080 sec ( 0.2%) +Sigma-vector construction ... 30.461 sec ( 60.0%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.030 sec ( 0.1% of sigma) + (0-ext) ... 0.101 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.134 sec ( 3.7% of sigma) + (4-ext) ... 20.635 sec ( 67.7% of sigma) + ... 1.183 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.097 sec ( 0.3% of sigma) + Fock-dressing ... 2.048 sec ( 6.7% of sigma) + (ik|jl)-dressing ... 0.118 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.288 sec ( 14.1% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.579 sec ( 14.9% of ALL) + I/O of integral and amplitudes ... 1.208 sec ( 15.9% of (T)) + External N**7 contributions ... 4.311 sec ( 56.9% of (T)) + Internal N**7 contributions ... 0.412 sec ( 5.4% of (T)) + N**6 triples energy contributions ... 1.578 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986978239572 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000145487 0.000043208 -0.000196008 + 2 C : 0.000141403 -0.000457769 0.000262724 + 3 H : 0.000024588 0.000256368 -0.000088089 + 4 N : -0.000143747 0.000123285 -0.000072319 + 5 H : 0.000078297 -0.000046421 0.000061817 + 6 H : 0.000069047 -0.000052950 -0.000026484 + 7 H : -0.000024101 0.000134279 0.000058359 + +Norm of the cartesian gradient ... 0.000719446 +RMS gradient ... 0.000156996 +MAX gradient ... 0.000457769 + +------- +TIMINGS +------- + +Total numerical gradient time ... 783.658 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986978240 Eh +Current gradient norm .... 0.000719446 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999940730 +Lowest eigenvalues of augmented Hessian: + -0.000001878 0.000666034 0.003033931 0.005071287 0.010335342 +Length of the computed step .... 0.010888094 +The final length of the internal step .... 0.010888094 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0027220235 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0032930445 RMS(Int)= 0.0024598471 + Iter 1: RMS(Cart)= 0.0005481287 RMS(Int)= 0.0003604444 + Iter 2: RMS(Cart)= 0.0002449902 RMS(Int)= 0.0001717260 + Iter 3: RMS(Cart)= 0.0001098478 RMS(Int)= 0.0000824042 + Iter 4: RMS(Cart)= 0.0000495238 RMS(Int)= 0.0000397320 + Iter 5: RMS(Cart)= 0.0000224470 RMS(Int)= 0.0000192151 + Iter 6: RMS(Cart)= 0.0000102265 RMS(Int)= 0.0000093087 + Iter 7: RMS(Cart)= 0.0000046815 RMS(Int)= 0.0000045130 + Iter 8: RMS(Cart)= 0.0000021527 RMS(Int)= 0.0000021883 + Iter 9: RMS(Cart)= 0.0000009938 RMS(Int)= 0.0000010608 + Iter 10: RMS(Cart)= 0.0000004605 RMS(Int)= 0.0000005139 + Iter 11: RMS(Cart)= 0.0000002140 RMS(Int)= 0.0000002488 + Iter 12: RMS(Cart)= 0.0000000998 RMS(Int)= 0.0000001204 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000094639 0.0000050000 NO + RMS gradient 0.0001251405 0.0001000000 NO + MAX gradient 0.0003113827 0.0003000000 NO + RMS step 0.0027220235 0.0020000000 NO + MAX step 0.0055905343 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0030 Max(Angles) 0.30 + Max(Dihed) 0.00 Max(Improp) 0.26 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2110 -0.000311 0.0000 1.2110 + 2. B(H 2,C 1) 1.0637 0.000181 -0.0004 1.0634 + 3. B(H 4,N 3) 1.0260 0.000059 -0.0003 1.0256 + 4. B(H 5,N 3) 1.0259 -0.000011 -0.0001 1.0258 + 5. B(H 6,N 3) 2.2953 -0.000030 0.0030 2.2983 + 6. B(H 6,C 0) 1.0698 -0.000095 0.0002 1.0700 + 7. L(C 1,C 0,H 6, 2) 179.93 0.000027 0.01 179.94 + 8. L(C 1,C 0,H 6, 1) 179.76 -0.000179 0.28 180.04 + 9. L(C 0,C 1,H 2, 1) 180.41 0.000205 0.01 180.42 + 10. L(C 0,C 1,H 2, 2) 180.20 -0.000004 0.02 180.22 + 11. A(H 4,N 3,H 6) 128.19 0.000060 -0.11 128.08 + 12. A(H 5,N 3,H 6) 128.80 0.000056 0.14 128.94 + 13. A(H 4,N 3,H 5) 102.99 -0.000117 0.02 103.01 + 14. L(C 0,H 6,N 3,H 4, 2) 174.85 -0.000018 -0.13 174.73 + 15. L(C 0,H 6,N 3,H 4, 1) 179.16 -0.000108 0.30 179.46 + 16. I(H 4,H 6,H 5,N 3) 1.56 0.000027 -0.26 1.31 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 35 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.904809 0.355550 -0.193072 + C -1.676023 1.064714 -0.800435 + H -2.348447 1.692090 -1.334277 + N 1.286835 -1.587096 1.470257 + H 1.932202 -2.283597 1.082591 + H 1.499389 -1.608960 2.473563 + H -0.223348 -0.271947 0.342471 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.709842 0.671892 -0.364853 + 1 C 6.0000 0 12.011 -3.167225 2.012018 -1.512603 + 2 H 1.0000 0 1.008 -4.437921 3.197587 -2.521417 + 3 N 7.0000 0 14.007 2.431766 -2.999176 2.778383 + 4 H 1.0000 0 1.008 3.651332 -4.315373 2.045801 + 5 H 1.0000 0 1.008 2.833434 -3.040493 4.674357 + 6 H 1.0000 0 1.008 -0.422066 -0.513906 0.647177 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211022149461 0.00000000 0.00000000 + H 2 1 0 1.063363175201 179.63927943 0.00000000 + N 1 2 3 3.368061936732 178.96031544 336.46990084 + H 4 1 2 1.025620105085 127.91464287 292.83847717 + H 4 1 2 1.025807085961 129.06090042 110.44623394 + H 1 2 3 1.070022887486 179.92366401 248.88322550 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288500204594 0.00000000 0.00000000 + H 2 1 0 2.009465182027 179.63927943 0.00000000 + N 1 2 3 6.364714662507 178.96031544 336.46990084 + H 4 1 2 1.938141116053 127.91464287 292.83847717 + H 4 1 2 1.938494458702 129.06090042 110.44623394 + H 1 2 3 2.022050214375 179.92366401 248.88322550 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4323 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.175431100411 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.772e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4385363654 0.000000000000 0.00008714 0.00000369 0.0015608 0.7000 + 1 -132.4385382440 -0.000001878622 0.00007401 0.00000317 0.0012599 0.7000 + ***Turning on DIIS*** + 2 -132.4385398114 -0.000001567433 0.00017365 0.00000810 0.0009952 0.0000 + 3 -132.4385121899 0.000027621528 0.00007328 0.00000284 0.0002806 0.0000 + 4 -132.4385519521 -0.000039762203 0.00005684 0.00000157 0.0001499 0.0000 + 5 -132.4385448079 0.000007144226 0.00004371 0.00000097 0.0001067 0.0000 + 6 -132.4385392345 0.000005573381 0.00003999 0.00000087 0.0000808 0.0000 + 7 -132.4385555637 -0.000016329228 0.00006519 0.00000142 0.0000603 0.0000 + 8 -132.4385375345 0.000018029208 0.00006317 0.00000137 0.0000310 0.0000 + 9 -132.4385469912 -0.000009456702 0.00001725 0.00000039 0.0000080 0.0000 + 10 -132.4385457863 0.000001204859 0.00000344 0.00000009 0.0000030 0.0000 + 11 -132.4385447632 0.000001023197 0.00000074 0.00000002 0.0000010 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -132.43854568 Eh -3603.83604 eV + Last Energy change ... -9.1583e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9741e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759363 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009363 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577595 a.u. -423.888 eV + 1( 2) : -11.222669 a.u. -305.384 eV + 2( 2) : -11.218976 a.u. -305.284 eV + 3( 2) : -1.055186 a.u. -28.713 eV + 4( 2) : -1.006607 a.u. -27.391 eV + 5( 2) : -0.745311 a.u. -20.281 eV + 6( 2) : -0.658096 a.u. -17.908 eV + 7( 2) : -0.634760 a.u. -17.273 eV + 8( 2) : -0.479968 a.u. -13.061 eV + 9( 2) : -0.388664 a.u. -10.576 eV + 10( 2) : -0.388618 a.u. -10.575 eV + 11( 1) : -0.184956 a.u. -5.033 eV alpha= -14.458 beta= 4.392 + 12( 0) : 0.126490 a.u. 3.442 eV + 13( 0) : 0.168732 a.u. 4.591 eV + 14( 0) : 0.190822 a.u. 5.193 eV + 15( 0) : 0.193414 a.u. 5.263 eV + 16( 0) : 0.198269 a.u. 5.395 eV + 17( 0) : 0.260197 a.u. 7.080 eV + 18( 0) : 0.344789 a.u. 9.382 eV + 19( 0) : 0.412277 a.u. 11.219 eV + 20( 0) : 0.428078 a.u. 11.649 eV + 21( 0) : 0.448384 a.u. 12.201 eV + 22( 0) : 0.479636 a.u. 13.052 eV + 23( 0) : 0.550769 a.u. 14.987 eV + 24( 0) : 0.557910 a.u. 15.182 eV + 25( 0) : 0.559923 a.u. 15.236 eV + 26( 0) : 0.605724 a.u. 16.483 eV + 27( 0) : 0.625830 a.u. 17.030 eV + 28( 0) : 0.636092 a.u. 17.309 eV + 29( 0) : 0.667006 a.u. 18.150 eV + 30( 0) : 0.698680 a.u. 19.012 eV + 31( 0) : 0.790273 a.u. 21.504 eV + 32( 0) : 0.790284 a.u. 21.505 eV + 33( 0) : 0.801644 a.u. 21.814 eV + 34( 0) : 0.802588 a.u. 21.840 eV + 35( 0) : 0.813994 a.u. 22.150 eV + 36( 0) : 0.839395 a.u. 22.841 eV + 37( 0) : 0.851662 a.u. 23.175 eV + 38( 0) : 0.896635 a.u. 24.399 eV + 39( 0) : 0.951845 a.u. 25.901 eV + 40( 0) : 1.041291 a.u. 28.335 eV + 41( 0) : 1.079428 a.u. 29.373 eV + 42( 0) : 1.099798 a.u. 29.927 eV + 43( 0) : 1.112603 a.u. 30.275 eV + 44( 0) : 1.112635 a.u. 30.276 eV + 45( 0) : 1.142712 a.u. 31.095 eV + 46( 0) : 1.176709 a.u. 32.020 eV + 47( 0) : 1.356154 a.u. 36.903 eV + 48( 0) : 1.404044 a.u. 38.206 eV + 49( 0) : 1.426989 a.u. 38.830 eV + 50( 0) : 1.470413 a.u. 40.012 eV + 51( 0) : 1.507396 a.u. 41.018 eV + 52( 0) : 1.541897 a.u. 41.957 eV + 53( 0) : 1.549118 a.u. 42.154 eV + 54( 0) : 1.579772 a.u. 42.988 eV + 55( 0) : 1.679900 a.u. 45.712 eV + 56( 0) : 1.713670 a.u. 46.631 eV + 57( 0) : 1.730500 a.u. 47.089 eV + 58( 0) : 1.802687 a.u. 49.054 eV + 59( 0) : 1.854364 a.u. 50.460 eV + 60( 0) : 1.992143 a.u. 54.209 eV + 61( 0) : 2.081767 a.u. 56.648 eV + 62( 0) : 2.344467 a.u. 63.796 eV + 63( 0) : 2.348973 a.u. 63.919 eV + 64( 0) : 2.509744 a.u. 68.294 eV + 65( 0) : 2.567768 a.u. 69.873 eV + 66( 0) : 2.656082 a.u. 72.276 eV + 67( 0) : 2.731089 a.u. 74.317 eV + 68( 0) : 2.731145 a.u. 74.318 eV + 69( 0) : 2.731885 a.u. 74.338 eV + 70( 0) : 2.794295 a.u. 76.037 eV + 71( 0) : 2.797749 a.u. 76.131 eV + 72( 0) : 2.840175 a.u. 77.285 eV + 73( 0) : 2.840175 a.u. 77.285 eV + 74( 0) : 3.037077 a.u. 82.643 eV + 75( 0) : 3.038376 a.u. 82.678 eV + 76( 0) : 3.177939 a.u. 86.476 eV + 77( 0) : 3.181257 a.u. 86.566 eV + 78( 0) : 3.229724 a.u. 87.885 eV + 79( 0) : 3.232440 a.u. 87.959 eV + 80( 0) : 3.244540 a.u. 88.288 eV + 81( 0) : 3.244603 a.u. 88.290 eV + 82( 0) : 3.245788 a.u. 88.322 eV + 83( 0) : 3.253758 a.u. 88.539 eV + 84( 0) : 3.253758 a.u. 88.539 eV + 85( 0) : 3.268487 a.u. 88.940 eV + 86( 0) : 3.282719 a.u. 89.327 eV + 87( 0) : 3.317448 a.u. 90.272 eV + 88( 0) : 3.317449 a.u. 90.272 eV + 89( 0) : 3.437622 a.u. 93.542 eV + 90( 0) : 3.476970 a.u. 94.613 eV + 91( 0) : 3.482641 a.u. 94.767 eV + 92( 0) : 3.489010 a.u. 94.941 eV + 93( 0) : 3.492127 a.u. 95.026 eV + 94( 0) : 3.492763 a.u. 95.043 eV + 95( 0) : 3.534592 a.u. 96.181 eV + 96( 0) : 3.631397 a.u. 98.815 eV + 97( 0) : 3.674569 a.u. 99.990 eV + 98( 0) : 3.750740 a.u. 102.063 eV + 99( 0) : 3.757903 a.u. 102.258 eV + 100( 0) : 3.774544 a.u. 102.711 eV + 101( 0) : 3.892787 a.u. 105.928 eV + 102( 0) : 3.924956 a.u. 106.803 eV + 103( 0) : 3.925223 a.u. 106.811 eV + 104( 0) : 3.970871 a.u. 108.053 eV + 105( 0) : 4.064657 a.u. 110.605 eV + 106( 0) : 4.110527 a.u. 111.853 eV + 107( 0) : 4.140224 a.u. 112.661 eV + 108( 0) : 4.168494 a.u. 113.430 eV + 109( 0) : 4.194362 a.u. 114.134 eV + 110( 0) : 4.246014 a.u. 115.540 eV + 111( 0) : 4.323099 a.u. 117.637 eV + 112( 0) : 4.338450 a.u. 118.055 eV + 113( 0) : 4.353873 a.u. 118.475 eV + 114( 0) : 4.469634 a.u. 121.625 eV + 115( 0) : 4.516827 a.u. 122.909 eV + 116( 0) : 4.523855 a.u. 123.100 eV + 117( 0) : 4.524821 a.u. 123.127 eV + 118( 0) : 4.614235 a.u. 125.560 eV + 119( 0) : 4.640690 a.u. 126.280 eV + 120( 0) : 4.855922 a.u. 132.136 eV + 121( 0) : 4.904570 a.u. 133.460 eV + 122( 0) : 4.921088 a.u. 133.910 eV + 123( 0) : 4.921113 a.u. 133.910 eV + 124( 0) : 5.000974 a.u. 136.083 eV + 125( 0) : 5.017878 a.u. 136.543 eV + 126( 0) : 5.137654 a.u. 139.803 eV + 127( 0) : 5.386061 a.u. 146.562 eV + 128( 0) : 5.623473 a.u. 153.022 eV + 129( 0) : 5.784834 a.u. 157.413 eV + 130( 0) : 5.810244 a.u. 158.105 eV + 131( 0) : 5.820720 a.u. 158.390 eV + 132( 0) : 5.827020 a.u. 158.561 eV + 133( 0) : 5.861147 a.u. 159.490 eV + 134( 0) : 6.008353 a.u. 163.496 eV + 135( 0) : 6.149529 a.u. 167.337 eV + 136( 0) : 6.212995 a.u. 169.064 eV + 137( 0) : 6.252302 a.u. 170.134 eV + 138( 0) : 6.341657 a.u. 172.565 eV + 139( 0) : 6.353531 a.u. 172.888 eV + 140( 0) : 6.434481 a.u. 175.091 eV + 141( 0) : 6.885780 a.u. 187.372 eV + 142( 0) : 7.151831 a.u. 194.611 eV + 143( 0) : 9.809083 a.u. 266.919 eV + 144( 0) : 11.782427 a.u. 320.616 eV + 145( 0) : 16.771549 a.u. 456.377 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.251 sec +Reference energy ... -132.433569341 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 13.615 sec +AO-integral generation ... 0.247 sec +Half transformation ... 2.618 sec +K-integral sorting ... 3.216 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 366748 b 0 skpd 0.047 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.045 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.051 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.535 sec +AO-integral generation ... 0.301 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.152 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.106 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.128 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064398872 +EMP2(bb)= -0.048638849 +EMP2(ab)= -0.386123615 +EMP2(a) = -0.001622041 +EMP2(b) = -0.001582591 + +Initial guess performed in 0.041 sec +E(0) ... -132.433569341 +E(MP2) ... -0.502365967 +Initial E(tot) ... -132.935935308 + ... 0.170725740 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935982810 -0.502413469 -0.000047502 0.021988137 3.91 0.027472789 + *** Turning on DIIS *** + 1 -132.946694274 -0.513124933 -0.010711464 0.008106769 2.80 0.045436476 + 2 -132.959921786 -0.526352445 -0.013227512 0.003947748 2.87 0.050523772 + 3 -132.963287875 -0.529718534 -0.003366089 0.002027558 2.86 0.055094331 + 4 -132.964223731 -0.530654390 -0.000935856 0.000596902 2.89 0.056737040 + 5 -132.964357903 -0.530788562 -0.000134171 0.000246268 3.00 0.057030906 + 6 -132.964383897 -0.530814556 -0.000025994 0.000099091 2.92 0.057014535 + 7 -132.964385425 -0.530816084 -0.000001529 0.000049104 2.96 0.056977756 + 8 -132.964384568 -0.530815227 0.000000857 0.000026173 3.22 0.056960368 + 9 -132.964384196 -0.530814854 0.000000373 0.000012304 2.93 0.056954046 + 10 -132.964384106 -0.530814765 0.000000090 0.000004687 2.93 0.056952794 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433569341 +E(CORR) ... -0.530814765 +E(TOT) ... -132.964384106 +Singles norm **1/2 ... 0.056952794 ( 0.031201208, 0.025751586) +T1 diagnostic ... 0.013813082 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083659 + 10a-> 14a 9b-> 14b 0.074971 + 11a-> 15a 9b-> 14b 0.050306 + 10a-> 14a 10b-> 15b 0.048293 + 11a-> 15a 10b-> 25b 0.046135 + 10a-> 26a 9b-> 14b 0.040141 + 10a-> 14a 9b-> 26b 0.038518 + 11a-> 25a 10b-> 15b 0.036608 + 10b-> 15b 9b-> 14b 0.031168 + 10b-> 14b 9b-> 15b 0.031168 + 11a-> 15a 10a-> 14a 0.030161 + 11a-> 14a 10a-> 15a 0.030161 + 10a-> 16a 9b-> 14b 0.028797 + 11a-> 27a 10b-> 15b 0.028727 + 10a-> 14a 10b-> 25b 0.026872 + 11a-> 21a 10b-> 21b 0.026507 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022595373 + alpha-alpha-alpha ... -0.000526223 ( 2.3%) + alpha-alpha-beta ... -0.011554342 ( 51.1%) + alpha-beta -beta ... -0.010146938 ( 44.9%) + beta -beta -beta ... -0.000367870 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022595373 + +Final correlation energy ... -0.553410138 +E(CCSD) ... -132.964384106 +E(CCSD(T)) ... -132.986979479 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204263970 sqrt= 1.097389616 +W(HF) = 0.830382728 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 56.239 sec + +Fock Matrix Formation ... 0.251 sec ( 0.4%) +Initial Guess ... 0.041 sec ( 0.1%) +DIIS Solver ... 1.399 sec ( 2.5%) +State Vector Update ... 0.093 sec ( 0.2%) +Sigma-vector construction ... 31.813 sec ( 56.6%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.031 sec ( 0.1% of sigma) + (0-ext) ... 0.101 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.138 sec ( 3.6% of sigma) + (4-ext) ... 21.843 sec ( 68.7% of sigma) + ... 1.252 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.010 sec ( 0.0% of sigma) + (1-ext) ... 0.096 sec ( 0.3% of sigma) + Fock-dressing ... 2.077 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.123 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.310 sec ( 13.5% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.589 sec ( 13.5% of ALL) + I/O of integral and amplitudes ... 1.174 sec ( 15.5% of (T)) + External N**7 contributions ... 4.337 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.414 sec ( 5.5% of (T)) + N**6 triples energy contributions ... 1.583 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986979479089 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : -0.000144424 0.000318831 -0.000175887 + 2 C : -0.000083127 -0.000276718 0.000101363 + 3 H : 0.000178539 0.000047634 0.000023976 + 4 N : 0.000058091 -0.000050302 -0.000095054 + 5 H : -0.000097937 0.000134777 0.000167696 + 6 H : 0.000066165 -0.000068225 -0.000076774 + 7 H : 0.000022692 -0.000105996 0.000054680 + +Norm of the cartesian gradient ... 0.000618394 +RMS gradient ... 0.000134945 +MAX gradient ... 0.000318831 + +------- +TIMINGS +------- + +Total numerical gradient time ... 773.570 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986979479 Eh +Current gradient norm .... 0.000618394 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999961843 +Lowest eigenvalues of augmented Hessian: + -0.000000744 0.000674171 0.003071569 0.005244058 0.010087744 +Length of the computed step .... 0.008736046 +The final length of the internal step .... 0.008736046 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0021840115 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0012952816 RMS(Int)= 0.0012875523 + Iter 1: RMS(Cart)= 0.0003514652 RMS(Int)= 0.0005101387 + Iter 2: RMS(Cart)= 0.0001755379 RMS(Int)= 0.0002522946 + Iter 3: RMS(Cart)= 0.0000880757 RMS(Int)= 0.0001250084 + Iter 4: RMS(Cart)= 0.0000443389 RMS(Int)= 0.0000620396 + Iter 5: RMS(Cart)= 0.0000223726 RMS(Int)= 0.0000308319 + Iter 6: RMS(Cart)= 0.0000113065 RMS(Int)= 0.0000153407 + Iter 7: RMS(Cart)= 0.0000057199 RMS(Int)= 0.0000076406 + Iter 8: RMS(Cart)= 0.0000028955 RMS(Int)= 0.0000038087 + Iter 9: RMS(Cart)= 0.0000014662 RMS(Int)= 0.0000018999 + Iter 10: RMS(Cart)= 0.0000007425 RMS(Int)= 0.0000009483 + Iter 11: RMS(Cart)= 0.0000003760 RMS(Int)= 0.0000004736 + Iter 12: RMS(Cart)= 0.0000001904 RMS(Int)= 0.0000002366 + Iter 13: RMS(Cart)= 0.0000000964 RMS(Int)= 0.0000001182 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000012395 0.0000050000 YES + RMS gradient 0.0001089359 0.0001000000 NO + MAX gradient 0.0002577952 0.0003000000 YES + RMS step 0.0021840115 0.0020000000 NO + MAX step 0.0080918646 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0006 Max(Angles) 0.46 + Max(Dihed) 0.00 Max(Improp) 0.05 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2110 -0.000258 0.0001 1.2112 + 2. B(H 2,C 1) 1.0634 -0.000097 0.0000 1.0634 + 3. B(H 4,N 3) 1.0256 -0.000215 0.0001 1.0257 + 4. B(H 5,N 3) 1.0258 -0.000060 -0.0000 1.0258 + 5. B(H 6,N 3) 2.2983 0.000005 0.0006 2.2989 + 6. B(H 6,C 0) 1.0700 0.000109 -0.0001 1.0700 + 7. L(C 1,C 0,H 6, 2) 179.94 -0.000037 -0.04 179.90 + 8. L(C 1,C 0,H 6, 1) 180.04 -0.000033 -0.02 180.02 + 9. L(C 0,C 1,H 2, 1) 180.42 0.000142 -0.06 180.36 + 10. L(C 0,C 1,H 2, 2) 180.22 0.000031 -0.03 180.20 + 11. A(H 4,N 3,H 6) 128.07 0.000051 -0.07 128.00 + 12. A(H 5,N 3,H 6) 128.92 0.000077 -0.00 128.92 + 13. A(H 4,N 3,H 5) 102.99 -0.000128 0.06 103.05 + 14. L(C 0,H 6,N 3,H 4, 2) 174.73 -0.000022 0.46 175.19 + 15. L(C 0,H 6,N 3,H 4, 1) 179.46 -0.000054 0.12 179.58 + 16. I(H 4,H 6,H 5,N 3) 1.31 0.000017 -0.05 1.26 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 36 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.903909 0.356252 -0.193580 + C -1.676267 1.064966 -0.800296 + H -2.350272 1.691172 -1.333534 + N 1.287199 -1.587176 1.470707 + H 1.931721 -2.284462 1.082768 + H 1.498488 -1.609279 2.474228 + H -0.221161 -0.270718 0.340807 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.708141 0.673220 -0.365814 + 1 C 6.0000 0 12.011 -3.167685 2.012494 -1.512340 + 2 H 1.0000 0 1.008 -4.441371 3.195852 -2.520014 + 3 N 7.0000 0 14.007 2.432454 -2.999329 2.779233 + 4 H 1.0000 0 1.008 3.650424 -4.317008 2.046134 + 5 H 1.0000 0 1.008 2.831732 -3.041097 4.675614 + 6 H 1.0000 0 1.008 -0.417935 -0.511583 0.644032 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211162804202 0.00000000 0.00000000 + H 2 1 0 1.063371807640 179.69073072 0.00000000 + N 1 2 3 3.368638169304 179.04540130 338.31835394 + H 4 1 2 1.025725871916 127.88240701 292.01484564 + H 4 1 2 1.025761608130 129.03187254 109.75245038 + H 1 2 3 1.069956431765 179.89967661 265.57887991 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288766003533 0.00000000 0.00000000 + H 2 1 0 2.009481494972 179.69073072 0.00000000 + N 1 2 3 6.365803584258 179.04540130 338.31835394 + H 4 1 2 1.938340986398 127.88240701 292.01484564 + H 4 1 2 1.938408518056 129.03187254 109.75245038 + H 1 2 3 2.021924631263 179.89967661 265.57887991 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4322 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.170615618243 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.776e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4385333836 0.000000000000 0.00006929 0.00000223 0.0005758 0.7000 + 1 -132.4385337531 -0.000000369536 0.00005754 0.00000188 0.0004650 0.7000 + ***Turning on DIIS*** + 2 -132.4385340621 -0.000000309013 0.00013185 0.00000456 0.0003678 0.0000 + 3 -132.4385769983 -0.000042936183 0.00003301 0.00000123 0.0001057 0.0000 + 4 -132.4384999586 0.000077039730 0.00002558 0.00000088 0.0000616 0.0000 + 5 -132.4385361864 -0.000036227829 0.00001894 0.00000045 0.0000439 0.0000 + 6 -132.4385436276 -0.000007441182 0.00001551 0.00000033 0.0000331 0.0000 + 7 -132.4385162112 0.000027416342 0.00002384 0.00000051 0.0000256 0.0000 + 8 -132.4385403658 -0.000024154555 0.00002806 0.00000061 0.0000151 0.0000 + 9 -132.4385360373 0.000004328505 0.00000940 0.00000021 0.0000035 0.0000 + 10 -132.4385347889 0.000001248395 0.00000156 0.00000004 0.0000014 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + +Total Energy : -132.43853523 Eh -3603.83576 eV + Last Energy change ... -4.4320e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.9737e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759366 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009366 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577575 a.u. -423.887 eV + 1( 2) : -11.222721 a.u. -305.386 eV + 2( 2) : -11.219031 a.u. -305.285 eV + 3( 2) : -1.055110 a.u. -28.711 eV + 4( 2) : -1.006576 a.u. -27.390 eV + 5( 2) : -0.745348 a.u. -20.282 eV + 6( 2) : -0.658106 a.u. -17.908 eV + 7( 2) : -0.634875 a.u. -17.276 eV + 8( 2) : -0.479852 a.u. -13.057 eV + 9( 2) : -0.388640 a.u. -10.575 eV + 10( 2) : -0.388594 a.u. -10.574 eV + 11( 1) : -0.184936 a.u. -5.032 eV alpha= -14.457 beta= 4.392 + 12( 0) : 0.126495 a.u. 3.442 eV + 13( 0) : 0.168722 a.u. 4.591 eV + 14( 0) : 0.190781 a.u. 5.191 eV + 15( 0) : 0.193374 a.u. 5.262 eV + 16( 0) : 0.198255 a.u. 5.395 eV + 17( 0) : 0.260212 a.u. 7.081 eV + 18( 0) : 0.344780 a.u. 9.382 eV + 19( 0) : 0.412246 a.u. 11.218 eV + 20( 0) : 0.428126 a.u. 11.650 eV + 21( 0) : 0.448398 a.u. 12.202 eV + 22( 0) : 0.479671 a.u. 13.052 eV + 23( 0) : 0.550607 a.u. 14.983 eV + 24( 0) : 0.557861 a.u. 15.180 eV + 25( 0) : 0.559884 a.u. 15.235 eV + 26( 0) : 0.605708 a.u. 16.482 eV + 27( 0) : 0.625802 a.u. 17.029 eV + 28( 0) : 0.636111 a.u. 17.309 eV + 29( 0) : 0.667136 a.u. 18.154 eV + 30( 0) : 0.698662 a.u. 19.012 eV + 31( 0) : 0.790264 a.u. 21.504 eV + 32( 0) : 0.790275 a.u. 21.504 eV + 33( 0) : 0.801510 a.u. 21.810 eV + 34( 0) : 0.802611 a.u. 21.840 eV + 35( 0) : 0.814018 a.u. 22.151 eV + 36( 0) : 0.839347 a.u. 22.840 eV + 37( 0) : 0.851838 a.u. 23.180 eV + 38( 0) : 0.896731 a.u. 24.401 eV + 39( 0) : 0.951729 a.u. 25.898 eV + 40( 0) : 1.041304 a.u. 28.335 eV + 41( 0) : 1.079358 a.u. 29.371 eV + 42( 0) : 1.099719 a.u. 29.925 eV + 43( 0) : 1.112563 a.u. 30.274 eV + 44( 0) : 1.112592 a.u. 30.275 eV + 45( 0) : 1.142684 a.u. 31.094 eV + 46( 0) : 1.176494 a.u. 32.014 eV + 47( 0) : 1.356126 a.u. 36.902 eV + 48( 0) : 1.404135 a.u. 38.208 eV + 49( 0) : 1.426967 a.u. 38.830 eV + 50( 0) : 1.470293 a.u. 40.009 eV + 51( 0) : 1.507306 a.u. 41.016 eV + 52( 0) : 1.541645 a.u. 41.950 eV + 53( 0) : 1.549266 a.u. 42.158 eV + 54( 0) : 1.579970 a.u. 42.993 eV + 55( 0) : 1.679909 a.u. 45.713 eV + 56( 0) : 1.713543 a.u. 46.628 eV + 57( 0) : 1.730389 a.u. 47.086 eV + 58( 0) : 1.802783 a.u. 49.056 eV + 59( 0) : 1.854585 a.u. 50.466 eV + 60( 0) : 1.991780 a.u. 54.199 eV + 61( 0) : 2.081533 a.u. 56.641 eV + 62( 0) : 2.344468 a.u. 63.796 eV + 63( 0) : 2.348991 a.u. 63.919 eV + 64( 0) : 2.509927 a.u. 68.299 eV + 65( 0) : 2.567732 a.u. 69.872 eV + 66( 0) : 2.656097 a.u. 72.276 eV + 67( 0) : 2.731044 a.u. 74.315 eV + 68( 0) : 2.731099 a.u. 74.317 eV + 69( 0) : 2.731822 a.u. 74.337 eV + 70( 0) : 2.794114 a.u. 76.032 eV + 71( 0) : 2.797565 a.u. 76.126 eV + 72( 0) : 2.840195 a.u. 77.286 eV + 73( 0) : 2.840195 a.u. 77.286 eV + 74( 0) : 3.037005 a.u. 82.641 eV + 75( 0) : 3.038315 a.u. 82.677 eV + 76( 0) : 3.178002 a.u. 86.478 eV + 77( 0) : 3.181224 a.u. 86.566 eV + 78( 0) : 3.229871 a.u. 87.889 eV + 79( 0) : 3.232510 a.u. 87.961 eV + 80( 0) : 3.244583 a.u. 88.290 eV + 81( 0) : 3.244617 a.u. 88.291 eV + 82( 0) : 3.246201 a.u. 88.334 eV + 83( 0) : 3.253654 a.u. 88.536 eV + 84( 0) : 3.253654 a.u. 88.536 eV + 85( 0) : 3.268683 a.u. 88.945 eV + 86( 0) : 3.282630 a.u. 89.325 eV + 87( 0) : 3.317419 a.u. 90.272 eV + 88( 0) : 3.317419 a.u. 90.272 eV + 89( 0) : 3.437183 a.u. 93.531 eV + 90( 0) : 3.477363 a.u. 94.624 eV + 91( 0) : 3.482228 a.u. 94.756 eV + 92( 0) : 3.489046 a.u. 94.942 eV + 93( 0) : 3.491993 a.u. 95.022 eV + 94( 0) : 3.492467 a.u. 95.035 eV + 95( 0) : 3.534418 a.u. 96.176 eV + 96( 0) : 3.631223 a.u. 98.811 eV + 97( 0) : 3.674004 a.u. 99.975 eV + 98( 0) : 3.750694 a.u. 102.062 eV + 99( 0) : 3.757931 a.u. 102.258 eV + 100( 0) : 3.774699 a.u. 102.715 eV + 101( 0) : 3.892900 a.u. 105.931 eV + 102( 0) : 3.924916 a.u. 106.802 eV + 103( 0) : 3.925183 a.u. 106.810 eV + 104( 0) : 3.970894 a.u. 108.054 eV + 105( 0) : 4.064816 a.u. 110.609 eV + 106( 0) : 4.110424 a.u. 111.850 eV + 107( 0) : 4.140425 a.u. 112.667 eV + 108( 0) : 4.168469 a.u. 113.430 eV + 109( 0) : 4.194247 a.u. 114.131 eV + 110( 0) : 4.245955 a.u. 115.538 eV + 111( 0) : 4.322978 a.u. 117.634 eV + 112( 0) : 4.338400 a.u. 118.054 eV + 113( 0) : 4.353587 a.u. 118.467 eV + 114( 0) : 4.469579 a.u. 121.623 eV + 115( 0) : 4.516508 a.u. 122.900 eV + 116( 0) : 4.523712 a.u. 123.096 eV + 117( 0) : 4.524650 a.u. 123.122 eV + 118( 0) : 4.613558 a.u. 125.541 eV + 119( 0) : 4.640455 a.u. 126.273 eV + 120( 0) : 4.855919 a.u. 132.136 eV + 121( 0) : 4.904530 a.u. 133.459 eV + 122( 0) : 4.920954 a.u. 133.906 eV + 123( 0) : 4.920988 a.u. 133.907 eV + 124( 0) : 5.000628 a.u. 136.074 eV + 125( 0) : 5.017966 a.u. 136.546 eV + 126( 0) : 5.137611 a.u. 139.801 eV + 127( 0) : 5.385624 a.u. 146.550 eV + 128( 0) : 5.623076 a.u. 153.012 eV + 129( 0) : 5.785515 a.u. 157.432 eV + 130( 0) : 5.810137 a.u. 158.102 eV + 131( 0) : 5.820585 a.u. 158.386 eV + 132( 0) : 5.826844 a.u. 158.556 eV + 133( 0) : 5.861281 a.u. 159.494 eV + 134( 0) : 6.008220 a.u. 163.492 eV + 135( 0) : 6.149384 a.u. 167.333 eV + 136( 0) : 6.212531 a.u. 169.052 eV + 137( 0) : 6.252628 a.u. 170.143 eV + 138( 0) : 6.341647 a.u. 172.565 eV + 139( 0) : 6.353521 a.u. 172.888 eV + 140( 0) : 6.434302 a.u. 175.086 eV + 141( 0) : 6.885181 a.u. 187.355 eV + 142( 0) : 7.151252 a.u. 194.595 eV + 143( 0) : 9.809264 a.u. 266.924 eV + 144( 0) : 11.782779 a.u. 320.626 eV + 145( 0) : 16.768030 a.u. 456.281 eV +Total SCF time: 0 days 0 hours 0 min 1 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.251 sec +Reference energy ... -132.433558698 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 11.443 sec +AO-integral generation ... 0.246 sec +Half transformation ... 2.175 sec +K-integral sorting ... 3.216 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 366748 b 0 skpd 0.047 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.045 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.477 sec +AO-integral generation ... 0.299 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.095 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.088 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.129 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064400366 +EMP2(bb)= -0.048640237 +EMP2(ab)= -0.386132991 +EMP2(a) = -0.001622075 +EMP2(b) = -0.001582620 + +Initial guess performed in 0.042 sec +E(0) ... -132.433558698 +E(MP2) ... -0.502378289 +Initial E(tot) ... -132.935936987 + ... 0.170745160 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935984496 -0.502425799 -0.000047509 0.021993898 3.39 0.027473727 + *** Turning on DIIS *** + 1 -132.946689228 -0.513130531 -0.010704732 0.008110126 2.81 0.045443526 + 2 -132.959918461 -0.526359764 -0.013229233 0.003949595 2.88 0.050530765 + 3 -132.963285410 -0.529726712 -0.003366949 0.002028796 2.85 0.055102854 + 4 -132.964221705 -0.530663007 -0.000936295 0.000595131 2.86 0.056746137 + 5 -132.964355969 -0.530797272 -0.000134264 0.000245308 2.89 0.057040066 + 6 -132.964381985 -0.530823288 -0.000026016 0.000098674 2.91 0.057023649 + 7 -132.964383516 -0.530824818 -0.000001531 0.000048973 2.89 0.056986847 + 8 -132.964382659 -0.530823961 0.000000857 0.000026111 2.94 0.056969451 + 9 -132.964382286 -0.530823589 0.000000373 0.000012280 2.92 0.056963127 + 10 -132.964382197 -0.530823499 0.000000090 0.000004679 2.92 0.056961873 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433558698 +E(CORR) ... -0.530823499 +E(TOT) ... -132.964382197 +Singles norm **1/2 ... 0.056961873 ( 0.031205093, 0.025756781) +T1 diagnostic ... 0.013815284 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083691 + 10a-> 14a 9b-> 14b 0.075005 + 11a-> 15a 9b-> 14b 0.050322 + 10a-> 14a 10b-> 15b 0.048314 + 11a-> 15a 10b-> 25b 0.046163 + 10a-> 26a 9b-> 14b 0.040142 + 10a-> 14a 9b-> 26b 0.038523 + 11a-> 25a 10b-> 15b 0.036734 + 10b-> 15b 9b-> 14b 0.031174 + 10b-> 14b 9b-> 15b 0.031174 + 11a-> 14a 10a-> 15a 0.030171 + 11a-> 15a 10a-> 14a 0.030171 + 10a-> 16a 9b-> 14b 0.028789 + 11a-> 27a 10b-> 15b 0.028725 + 10a-> 14a 10b-> 25b 0.026890 + 11a-> 21a 10b-> 21b 0.026513 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022598034 + alpha-alpha-alpha ... -0.000526231 ( 2.3%) + alpha-alpha-beta ... -0.011555638 ( 51.1%) + alpha-beta -beta ... -0.010148275 ( 44.9%) + beta -beta -beta ... -0.000367890 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022598034 + +Final correlation energy ... -0.553421533 +E(CCSD) ... -132.964382197 +E(CCSD(T)) ... -132.986980230 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204285423 sqrt= 1.097399391 +W(HF) = 0.830367935 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 52.989 sec + +Fock Matrix Formation ... 0.251 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.356 sec ( 2.6%) +State Vector Update ... 0.082 sec ( 0.2%) +Sigma-vector construction ... 30.818 sec ( 58.2%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.030 sec ( 0.1% of sigma) + (0-ext) ... 0.101 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.136 sec ( 3.7% of sigma) + (4-ext) ... 20.897 sec ( 67.8% of sigma) + ... 1.257 sec ( 4.1% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.093 sec ( 0.3% of sigma) + Fock-dressing ... 2.048 sec ( 6.6% of sigma) + (ik|jl)-dressing ... 0.119 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.291 sec ( 13.9% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.606 sec ( 14.4% of ALL) + I/O of integral and amplitudes ... 1.206 sec ( 15.9% of (T)) + External N**7 contributions ... 4.327 sec ( 56.9% of (T)) + Internal N**7 contributions ... 0.426 sec ( 5.6% of (T)) + N**6 triples energy contributions ... 1.576 sec ( 20.7% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986980230202 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.000034151 0.000122865 0.000018738 + 2 C : -0.000230673 -0.000089794 -0.000036877 + 3 H : 0.000164097 0.000033054 0.000015040 + 4 N : 0.000084291 -0.000062097 0.000035596 + 5 H : -0.000059111 0.000074287 0.000032534 + 6 H : 0.000001265 -0.000000982 -0.000062766 + 7 H : 0.000005979 -0.000077333 -0.000002267 + +Norm of the cartesian gradient ... 0.000373838 +RMS gradient ... 0.000081578 +MAX gradient ... 0.000230673 + +------- +TIMINGS +------- + +Total numerical gradient time ... 769.410 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986980230 Eh +Current gradient norm .... 0.000373838 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999357769 +Lowest eigenvalues of augmented Hessian: + -0.000001455 0.000495497 0.003018672 0.005355810 0.009543627 +Length of the computed step .... 0.035856667 +The final length of the internal step .... 0.035856667 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0089641667 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0047469871 RMS(Int)= 0.0050145907 + Iter 1: RMS(Cart)= 0.0016002341 RMS(Int)= 0.0021486602 + Iter 2: RMS(Cart)= 0.0007973532 RMS(Int)= 0.0010618272 + Iter 3: RMS(Cart)= 0.0003978952 RMS(Int)= 0.0005251541 + Iter 4: RMS(Cart)= 0.0001988649 RMS(Int)= 0.0002599096 + Iter 5: RMS(Cart)= 0.0000995325 RMS(Int)= 0.0001287322 + Iter 6: RMS(Cart)= 0.0000498763 RMS(Int)= 0.0000638087 + Iter 7: RMS(Cart)= 0.0000250170 RMS(Int)= 0.0000316502 + Iter 8: RMS(Cart)= 0.0000125569 RMS(Int)= 0.0000157087 + Iter 9: RMS(Cart)= 0.0000063058 RMS(Int)= 0.0000078007 + Iter 10: RMS(Cart)= 0.0000031676 RMS(Int)= 0.0000038754 + Iter 11: RMS(Cart)= 0.0000015914 RMS(Int)= 0.0000019261 + Iter 12: RMS(Cart)= 0.0000007996 RMS(Int)= 0.0000009576 + Iter 13: RMS(Cart)= 0.0000004017 RMS(Int)= 0.0000004762 + Iter 14: RMS(Cart)= 0.0000002018 RMS(Int)= 0.0000002368 + Iter 15: RMS(Cart)= 0.0000001013 RMS(Int)= 0.0000001178 + Iter 16: RMS(Cart)= 0.0000000509 RMS(Int)= 0.0000000586 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000007511 0.0000050000 YES + RMS gradient 0.0000545653 0.0001000000 YES + MAX gradient 0.0001178740 0.0003000000 YES + RMS step 0.0089641667 0.0020000000 NO + MAX step 0.0343188344 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0011 Max(Angles) 1.97 + Max(Dihed) 0.00 Max(Improp) 0.50 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2112 0.000020 0.0001 1.2112 + 2. B(H 2,C 1) 1.0634 -0.000092 -0.0001 1.0633 + 3. B(H 4,N 3) 1.0257 -0.000099 0.0001 1.0259 + 4. B(H 5,N 3) 1.0258 -0.000061 -0.0001 1.0257 + 5. B(H 6,N 3) 2.2989 0.000013 -0.0011 2.2978 + 6. B(H 6,C 0) 1.0700 0.000061 0.0000 1.0700 + 7. L(C 1,C 0,H 6, 2) 179.90 -0.000055 0.06 179.96 + 8. L(C 1,C 0,H 6, 1) 180.02 -0.000023 0.02 180.05 + 9. L(C 0,C 1,H 2, 1) 180.36 0.000118 -0.18 180.17 + 10. L(C 0,C 1,H 2, 2) 180.20 0.000040 -0.09 180.10 + 11. A(H 4,N 3,H 6) 128.00 -0.000015 -0.00 128.00 + 12. A(H 5,N 3,H 6) 128.93 0.000018 0.06 128.98 + 13. A(H 4,N 3,H 5) 103.06 -0.000003 0.06 103.12 + 14. L(C 0,H 6,N 3,H 4, 2) 175.19 -0.000019 1.97 177.16 + 15. L(C 0,H 6,N 3,H 4, 1) 179.58 -0.000033 0.18 179.76 + 16. I(H 4,H 6,H 5,N 3) 1.26 0.000018 -0.50 0.76 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 37 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.898655 0.359682 -0.195505 + C -1.676590 1.064588 -0.799659 + H -2.357511 1.685281 -1.330443 + N 1.288265 -1.585292 1.470463 + H 1.928092 -2.287865 1.083939 + H 1.493774 -1.611753 2.474992 + H -0.211576 -0.263885 0.337313 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.698212 0.679700 -0.369451 + 1 C 6.0000 0 12.011 -3.168296 2.011779 -1.511136 + 2 H 1.0000 0 1.008 -4.455050 3.184719 -2.514173 + 3 N 7.0000 0 14.007 2.434467 -2.995768 2.778772 + 4 H 1.0000 0 1.008 3.643566 -4.323438 2.048347 + 5 H 1.0000 0 1.008 2.822824 -3.045772 4.677057 + 6 H 1.0000 0 1.008 -0.399821 -0.498670 0.637429 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211229271064 0.00000000 0.00000000 + H 2 1 0 1.063317807665 179.85033029 0.00000000 + N 1 2 3 3.367638751122 179.46521959 339.56448876 + H 4 1 2 1.025859659916 127.89187628 293.41602090 + H 4 1 2 1.025676946235 129.01432252 112.06780637 + H 1 2 3 1.069956999689 179.93348886 243.70115431 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288891607700 0.00000000 0.00000000 + H 2 1 0 2.009379449808 179.85033029 0.00000000 + N 1 2 3 6.363914957602 179.46521959 339.56448876 + H 4 1 2 1.938593809079 127.89187628 293.41602090 + H 4 1 2 1.938248530260 129.01432252 112.06780637 + H 1 2 3 2.021925704485 179.93348886 243.70115431 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4323 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.174078506148 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.773e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.007 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4384835881 0.000000000000 0.00024865 0.00000851 0.0031079 0.7000 + 1 -132.4384919505 -0.000008362402 0.00020120 0.00000713 0.0025092 0.7000 + ***Turning on DIIS*** + 2 -132.4384990053 -0.000007054864 0.00046900 0.00001767 0.0019839 0.0000 + 3 -132.4385510554 -0.000052050038 0.00020211 0.00000655 0.0005946 0.0000 + 4 -132.4384920860 0.000058969377 0.00017316 0.00000490 0.0004042 0.0000 + 5 -132.4385430632 -0.000050977211 0.00014241 0.00000316 0.0002781 0.0000 + 6 -132.4384979059 0.000045157307 0.00015245 0.00000327 0.0001974 0.0000 + 7 -132.4385368500 -0.000038944119 0.00019659 0.00000426 0.0001273 0.0000 + 8 -132.4385372845 -0.000000434513 0.00009302 0.00000203 0.0000449 0.0000 + 9 -132.4385173281 0.000019956390 0.00003170 0.00000071 0.0000165 0.0000 + 10 -132.4385302261 -0.000012897963 0.00000658 0.00000017 0.0000070 0.0000 + 11 -132.4385258711 0.000004354973 0.00000153 0.00000004 0.0000020 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -132.43852761 Eh -3603.83555 eV + Last Energy change ... -1.7436e-06 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.7184e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759367 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009367 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577591 a.u. -423.888 eV + 1( 2) : -11.222715 a.u. -305.386 eV + 2( 2) : -11.219027 a.u. -305.285 eV + 3( 2) : -1.055099 a.u. -28.711 eV + 4( 2) : -1.006539 a.u. -27.389 eV + 5( 2) : -0.745355 a.u. -20.282 eV + 6( 2) : -0.658102 a.u. -17.908 eV + 7( 2) : -0.634939 a.u. -17.278 eV + 8( 2) : -0.479824 a.u. -13.057 eV + 9( 2) : -0.388607 a.u. -10.575 eV + 10( 2) : -0.388560 a.u. -10.573 eV + 11( 1) : -0.184952 a.u. -5.033 eV alpha= -14.457 beta= 4.392 + 12( 0) : 0.126489 a.u. 3.442 eV + 13( 0) : 0.168728 a.u. 4.591 eV + 14( 0) : 0.190772 a.u. 5.191 eV + 15( 0) : 0.193379 a.u. 5.262 eV + 16( 0) : 0.198240 a.u. 5.394 eV + 17( 0) : 0.260227 a.u. 7.081 eV + 18( 0) : 0.344879 a.u. 9.385 eV + 19( 0) : 0.412232 a.u. 11.217 eV + 20( 0) : 0.428122 a.u. 11.650 eV + 21( 0) : 0.448417 a.u. 12.202 eV + 22( 0) : 0.479713 a.u. 13.054 eV + 23( 0) : 0.550569 a.u. 14.982 eV + 24( 0) : 0.557924 a.u. 15.182 eV + 25( 0) : 0.559811 a.u. 15.233 eV + 26( 0) : 0.605747 a.u. 16.483 eV + 27( 0) : 0.625823 a.u. 17.030 eV + 28( 0) : 0.636019 a.u. 17.307 eV + 29( 0) : 0.667055 a.u. 18.152 eV + 30( 0) : 0.698645 a.u. 19.011 eV + 31( 0) : 0.790278 a.u. 21.505 eV + 32( 0) : 0.790292 a.u. 21.505 eV + 33( 0) : 0.801436 a.u. 21.808 eV + 34( 0) : 0.802850 a.u. 21.847 eV + 35( 0) : 0.813924 a.u. 22.148 eV + 36( 0) : 0.839393 a.u. 22.841 eV + 37( 0) : 0.852362 a.u. 23.194 eV + 38( 0) : 0.896679 a.u. 24.400 eV + 39( 0) : 0.951718 a.u. 25.898 eV + 40( 0) : 1.041625 a.u. 28.344 eV + 41( 0) : 1.079320 a.u. 29.370 eV + 42( 0) : 1.099591 a.u. 29.921 eV + 43( 0) : 1.112548 a.u. 30.274 eV + 44( 0) : 1.112565 a.u. 30.274 eV + 45( 0) : 1.142690 a.u. 31.094 eV + 46( 0) : 1.176486 a.u. 32.014 eV + 47( 0) : 1.356506 a.u. 36.912 eV + 48( 0) : 1.404122 a.u. 38.208 eV + 49( 0) : 1.427297 a.u. 38.839 eV + 50( 0) : 1.469969 a.u. 40.000 eV + 51( 0) : 1.507407 a.u. 41.019 eV + 52( 0) : 1.541629 a.u. 41.950 eV + 53( 0) : 1.549289 a.u. 42.158 eV + 54( 0) : 1.580130 a.u. 42.998 eV + 55( 0) : 1.679952 a.u. 45.714 eV + 56( 0) : 1.713701 a.u. 46.632 eV + 57( 0) : 1.730342 a.u. 47.085 eV + 58( 0) : 1.802736 a.u. 49.055 eV + 59( 0) : 1.854647 a.u. 50.468 eV + 60( 0) : 1.992225 a.u. 54.211 eV + 61( 0) : 2.081719 a.u. 56.646 eV + 62( 0) : 2.344456 a.u. 63.796 eV + 63( 0) : 2.349034 a.u. 63.920 eV + 64( 0) : 2.510003 a.u. 68.301 eV + 65( 0) : 2.567848 a.u. 69.875 eV + 66( 0) : 2.656171 a.u. 72.278 eV + 67( 0) : 2.731076 a.u. 74.316 eV + 68( 0) : 2.731113 a.u. 74.317 eV + 69( 0) : 2.731906 a.u. 74.339 eV + 70( 0) : 2.794036 a.u. 76.030 eV + 71( 0) : 2.797520 a.u. 76.124 eV + 72( 0) : 2.840228 a.u. 77.287 eV + 73( 0) : 2.840228 a.u. 77.287 eV + 74( 0) : 3.036983 a.u. 82.641 eV + 75( 0) : 3.038306 a.u. 82.677 eV + 76( 0) : 3.178154 a.u. 86.482 eV + 77( 0) : 3.181187 a.u. 86.564 eV + 78( 0) : 3.229944 a.u. 87.891 eV + 79( 0) : 3.232579 a.u. 87.963 eV + 80( 0) : 3.244646 a.u. 88.291 eV + 81( 0) : 3.244657 a.u. 88.292 eV + 82( 0) : 3.246363 a.u. 88.338 eV + 83( 0) : 3.253617 a.u. 88.535 eV + 84( 0) : 3.253617 a.u. 88.535 eV + 85( 0) : 3.268952 a.u. 88.953 eV + 86( 0) : 3.282705 a.u. 89.327 eV + 87( 0) : 3.317410 a.u. 90.271 eV + 88( 0) : 3.317411 a.u. 90.271 eV + 89( 0) : 3.436978 a.u. 93.525 eV + 90( 0) : 3.478417 a.u. 94.653 eV + 91( 0) : 3.481339 a.u. 94.732 eV + 92( 0) : 3.489380 a.u. 94.951 eV + 93( 0) : 3.491902 a.u. 95.019 eV + 94( 0) : 3.492059 a.u. 95.024 eV + 95( 0) : 3.534365 a.u. 96.175 eV + 96( 0) : 3.631760 a.u. 98.825 eV + 97( 0) : 3.673738 a.u. 99.967 eV + 98( 0) : 3.750642 a.u. 102.060 eV + 99( 0) : 3.757917 a.u. 102.258 eV + 100( 0) : 3.774777 a.u. 102.717 eV + 101( 0) : 3.893035 a.u. 105.935 eV + 102( 0) : 3.924932 a.u. 106.803 eV + 103( 0) : 3.925201 a.u. 106.810 eV + 104( 0) : 3.970973 a.u. 108.056 eV + 105( 0) : 4.065116 a.u. 110.617 eV + 106( 0) : 4.110368 a.u. 111.849 eV + 107( 0) : 4.140458 a.u. 112.668 eV + 108( 0) : 4.168427 a.u. 113.429 eV + 109( 0) : 4.194212 a.u. 114.130 eV + 110( 0) : 4.246066 a.u. 115.541 eV + 111( 0) : 4.322893 a.u. 117.632 eV + 112( 0) : 4.338517 a.u. 118.057 eV + 113( 0) : 4.353783 a.u. 118.472 eV + 114( 0) : 4.469574 a.u. 121.623 eV + 115( 0) : 4.516490 a.u. 122.900 eV + 116( 0) : 4.523705 a.u. 123.096 eV + 117( 0) : 4.524659 a.u. 123.122 eV + 118( 0) : 4.613257 a.u. 125.533 eV + 119( 0) : 4.640757 a.u. 126.281 eV + 120( 0) : 4.855958 a.u. 132.137 eV + 121( 0) : 4.904717 a.u. 133.464 eV + 122( 0) : 4.920933 a.u. 133.905 eV + 123( 0) : 4.920951 a.u. 133.906 eV + 124( 0) : 5.000460 a.u. 136.069 eV + 125( 0) : 5.017969 a.u. 136.546 eV + 126( 0) : 5.137322 a.u. 139.794 eV + 127( 0) : 5.386315 a.u. 146.569 eV + 128( 0) : 5.623040 a.u. 153.011 eV + 129( 0) : 5.785698 a.u. 157.437 eV + 130( 0) : 5.810055 a.u. 158.100 eV + 131( 0) : 5.820642 a.u. 158.388 eV + 132( 0) : 5.826822 a.u. 158.556 eV + 133( 0) : 5.861264 a.u. 159.493 eV + 134( 0) : 6.008098 a.u. 163.489 eV + 135( 0) : 6.149349 a.u. 167.332 eV + 136( 0) : 6.212544 a.u. 169.052 eV + 137( 0) : 6.252695 a.u. 170.144 eV + 138( 0) : 6.341680 a.u. 172.566 eV + 139( 0) : 6.353694 a.u. 172.893 eV + 140( 0) : 6.434348 a.u. 175.088 eV + 141( 0) : 6.885161 a.u. 187.355 eV + 142( 0) : 7.151029 a.u. 194.589 eV + 143( 0) : 9.810750 a.u. 266.964 eV + 144( 0) : 11.783023 a.u. 320.632 eV + 145( 0) : 16.767084 a.u. 456.256 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.251 sec +Reference energy ... -132.433550559 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 9.659 sec +AO-integral generation ... 0.244 sec +Half transformation ... 1.353 sec +K-integral sorting ... 3.241 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 366748 b 0 skpd 0.047 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.054 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 1.007 sec +AO-integral generation ... 0.309 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.484 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.094 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.126 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064402456 +EMP2(bb)= -0.048642157 +EMP2(ab)= -0.386139507 +EMP2(a) = -0.001622087 +EMP2(b) = -0.001582635 + +Initial guess performed in 0.042 sec +E(0) ... -132.433550559 +E(MP2) ... -0.502388841 +Initial E(tot) ... -132.935939400 + ... 0.170755293 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935986913 -0.502436354 -0.000047513 0.021998729 3.28 0.027473988 + *** Turning on DIIS *** + 1 -132.946687805 -0.513137246 -0.010700892 0.008112300 2.80 0.045447111 + 2 -132.959917645 -0.526367086 -0.013229840 0.003950734 2.84 0.050534579 + 3 -132.963284875 -0.529734316 -0.003367230 0.002029510 2.88 0.055107646 + 4 -132.964221335 -0.530670776 -0.000936460 0.000596732 2.85 0.056751352 + 5 -132.964355636 -0.530805077 -0.000134300 0.000246120 2.86 0.057045370 + 6 -132.964381662 -0.530831103 -0.000026027 0.000098991 2.98 0.057028957 + 7 -132.964383196 -0.530832637 -0.000001534 0.000049194 2.94 0.056992151 + 8 -132.964382339 -0.530831780 0.000000857 0.000026230 2.93 0.056974751 + 9 -132.964381966 -0.530831407 0.000000373 0.000012337 2.91 0.056968426 + 10 -132.964381876 -0.530831317 0.000000090 0.000004700 2.88 0.056967173 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433550559 +E(CORR) ... -0.530831317 +E(TOT) ... -132.964381876 +Singles norm **1/2 ... 0.056967173 ( 0.031207017, 0.025760156) +T1 diagnostic ... 0.013816569 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083712 + 10a-> 14a 9b-> 14b 0.074973 + 11a-> 15a 9b-> 14b 0.050322 + 10a-> 14a 10b-> 15b 0.048303 + 11a-> 15a 10b-> 25b 0.046248 + 10a-> 26a 9b-> 14b 0.040129 + 10a-> 14a 9b-> 26b 0.038501 + 11a-> 25a 10b-> 15b 0.036970 + 10b-> 14b 9b-> 15b 0.031173 + 10b-> 15b 9b-> 14b 0.031173 + 11a-> 14a 10a-> 15a 0.030163 + 11a-> 15a 10a-> 14a 0.030163 + 10a-> 16a 9b-> 14b 0.028866 + 11a-> 27a 10b-> 15b 0.028733 + 10a-> 14a 10b-> 25b 0.026927 + 11a-> 21a 10b-> 21b 0.026525 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022600056 + alpha-alpha-alpha ... -0.000526280 ( 2.3%) + alpha-alpha-beta ... -0.011556622 ( 51.1%) + alpha-beta -beta ... -0.010149224 ( 44.9%) + beta -beta -beta ... -0.000367930 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022600056 + +Final correlation energy ... -0.553431373 +E(CCSD) ... -132.964381876 +E(CCSD(T)) ... -132.986981932 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204294877 sqrt= 1.097403698 +W(HF) = 0.830361416 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 51.685 sec + +Fock Matrix Formation ... 0.251 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.390 sec ( 2.7%) +State Vector Update ... 0.087 sec ( 0.2%) +Sigma-vector construction ... 30.681 sec ( 59.4%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.030 sec ( 0.1% of sigma) + (0-ext) ... 0.102 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.140 sec ( 3.7% of sigma) + (4-ext) ... 20.749 sec ( 67.6% of sigma) + ... 1.253 sec ( 4.1% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.097 sec ( 0.3% of sigma) + Fock-dressing ... 2.049 sec ( 6.7% of sigma) + (ik|jl)-dressing ... 0.119 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.304 sec ( 14.0% of sigma) + Pair energies ... 0.008 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.614 sec ( 14.7% of ALL) + I/O of integral and amplitudes ... 1.209 sec ( 15.9% of (T)) + External N**7 contributions ... 4.358 sec ( 57.2% of (T)) + Internal N**7 contributions ... 0.401 sec ( 5.3% of (T)) + N**6 triples energy contributions ... 1.582 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986981931729 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.000114003 0.000015893 0.000072886 + 2 C : -0.000261101 0.000089499 -0.000124008 + 3 H : 0.000134690 -0.000043331 0.000046774 + 4 N : 0.000046608 -0.000011179 0.000165532 + 5 H : -0.000000998 -0.000000527 -0.000050068 + 6 H : -0.000035711 0.000024334 -0.000108287 + 7 H : 0.000002509 -0.000074689 -0.000002828 + +Norm of the cartesian gradient ... 0.000428629 +RMS gradient ... 0.000093535 +MAX gradient ... 0.000261101 + +------- +TIMINGS +------- + +Total numerical gradient time ... 775.794 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986981932 Eh +Current gradient norm .... 0.000428629 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.998783929 +Lowest eigenvalues of augmented Hessian: + -0.000001004 0.000293156 0.002860426 0.005307076 0.010215892 +Length of the computed step .... 0.049361783 +The final length of the internal step .... 0.049361783 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0123404458 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0054639075 RMS(Int)= 0.0067308608 + Iter 1: RMS(Cart)= 0.0020194162 RMS(Int)= 0.0029913921 + Iter 2: RMS(Cart)= 0.0010253457 RMS(Int)= 0.0014894525 + Iter 3: RMS(Cart)= 0.0005201072 RMS(Int)= 0.0007411259 + Iter 4: RMS(Cart)= 0.0002635439 RMS(Int)= 0.0003686276 + Iter 5: RMS(Cart)= 0.0001334644 RMS(Int)= 0.0001833679 + Iter 6: RMS(Cart)= 0.0000675673 RMS(Int)= 0.0000912473 + Iter 7: RMS(Cart)= 0.0000341977 RMS(Int)= 0.0000454281 + Iter 8: RMS(Cart)= 0.0000173038 RMS(Int)= 0.0000226278 + Iter 9: RMS(Cart)= 0.0000087529 RMS(Int)= 0.0000112761 + Iter 10: RMS(Cart)= 0.0000044260 RMS(Int)= 0.0000056215 + Iter 11: RMS(Cart)= 0.0000022372 RMS(Int)= 0.0000028035 + Iter 12: RMS(Cart)= 0.0000011303 RMS(Int)= 0.0000013985 + Iter 13: RMS(Cart)= 0.0000005708 RMS(Int)= 0.0000006978 + Iter 14: RMS(Cart)= 0.0000002881 RMS(Int)= 0.0000003483 + Iter 15: RMS(Cart)= 0.0000001454 RMS(Int)= 0.0000001738 + Iter 16: RMS(Cart)= 0.0000000733 RMS(Int)= 0.0000000868 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000017015 0.0000050000 YES + RMS gradient 0.0000629984 0.0001000000 YES + MAX gradient 0.0001465757 0.0003000000 YES + RMS step 0.0123404458 0.0020000000 NO + MAX step 0.0477905374 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0001 Max(Angles) 2.74 + Max(Dihed) 0.00 Max(Improp) 0.67 + --------------------------------------------------------------------- + +The optimization has not yet converged - more geometry cycles are needed + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + (Angstroem and degrees) + + Definition Value dE/dq Step New-Value + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2112 0.000147 -0.0000 1.2112 + 2. B(H 2,C 1) 1.0633 -0.000135 0.0001 1.0635 + 3. B(H 4,N 3) 1.0259 0.000019 0.0000 1.0259 + 4. B(H 5,N 3) 1.0257 -0.000114 0.0001 1.0257 + 5. B(H 6,N 3) 2.2978 0.000003 0.0001 2.2979 + 6. B(H 6,C 0) 1.0700 0.000046 -0.0001 1.0699 + 7. L(C 1,C 0,H 6, 2) 179.96 -0.000031 0.02 179.98 + 8. L(C 1,C 0,H 6, 1) 180.05 0.000007 -0.03 180.01 + 9. L(C 0,C 1,H 2, 1) 180.17 0.000047 -0.16 180.01 + 10. L(C 0,C 1,H 2, 2) 180.10 0.000026 -0.11 180.00 + 11. A(H 4,N 3,H 6) 127.96 -0.000045 0.06 128.03 + 12. A(H 5,N 3,H 6) 128.95 -0.000002 -0.03 128.92 + 13. A(H 4,N 3,H 5) 103.08 0.000046 0.00 103.08 + 14. L(C 0,H 6,N 3,H 4, 2) 177.16 -0.000012 2.74 179.90 + 15. L(C 0,H 6,N 3,H 4, 1) 179.76 -0.000008 0.05 179.81 + 16. I(H 4,H 6,H 5,N 3) 0.76 0.000011 -0.67 0.08 + ---------------------------------------------------------------------------- + + ************************************************************* + * GEOMETRY OPTIMIZATION CYCLE 38 * + ************************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.893268 0.364502 -0.197111 + C -1.677557 1.063838 -0.799447 + H -2.366136 1.677990 -1.328236 + N 1.290466 -1.583408 1.469894 + H 1.924158 -2.292800 1.085617 + H 1.488575 -1.615816 2.475803 + H -0.200439 -0.253552 0.334579 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.688032 0.688809 -0.372486 + 1 C 6.0000 0 12.011 -3.170124 2.010363 -1.510735 + 2 H 1.0000 0 1.008 -4.471349 3.170942 -2.510002 + 3 N 7.0000 0 14.007 2.438627 -2.992207 2.777698 + 4 H 1.0000 0 1.008 3.636131 -4.332764 2.051519 + 5 H 1.0000 0 1.008 2.813000 -3.053449 4.678590 + 6 H 1.0000 0 1.008 -0.378775 -0.479143 0.632262 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211192958510 0.00000000 0.00000000 + H 2 1 0 1.063457101785 179.99205271 0.00000000 + N 1 2 3 3.367781616778 179.84653916 229.98475273 + H 4 1 2 1.025900497344 127.95663899 355.73697180 + H 4 1 2 1.025743642231 128.97069132 175.61752132 + H 1 2 3 1.069904992198 179.97405919 208.77653766 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288822986918 0.00000000 0.00000000 + H 2 1 0 2.009642677547 179.99205271 0.00000000 + N 1 2 3 6.364184934565 179.84653916 229.98475273 + H 4 1 2 1.938670980634 127.95663899 355.73697180 + H 4 1 2 1.938374567428 128.97069132 175.61752132 + H 1 2 3 2.021827424570 179.97405919 208.77653766 + + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4323 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.173123460319 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.769e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.004 sec +Total time needed ... 0.008 sec + +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4384607316 0.000000000000 0.00029402 0.00001053 0.0038256 0.7000 + 1 -132.4384734379 -0.000012706242 0.00023861 0.00000884 0.0030883 0.7000 + ***Turning on DIIS*** + 2 -132.4384841827 -0.000010744828 0.00055687 0.00002195 0.0024417 0.0000 + 3 -132.4385290629 -0.000044880256 0.00026398 0.00000833 0.0007573 0.0000 + 4 -132.4385180424 0.000011020523 0.00022845 0.00000635 0.0005285 0.0000 + 5 -132.4385275215 -0.000009479080 0.00018709 0.00000415 0.0003622 0.0000 + 6 -132.4385258795 0.000001642019 0.00018943 0.00000408 0.0002563 0.0000 + 7 -132.4385203413 0.000005538209 0.00022700 0.00000493 0.0001694 0.0000 + 8 -132.4385270144 -0.000006673140 0.00015270 0.00000334 0.0000741 0.0000 + 9 -132.4385304708 -0.000003456343 0.00004854 0.00000108 0.0000233 0.0000 + 10 -132.4385291364 0.000001334320 0.00000800 0.00000021 0.0000088 0.0000 + 11 -132.4385273328 0.000001803681 0.00000192 0.00000005 0.0000024 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 12 CYCLES * + ***************************************************** + +Total Energy : -132.43852821 Eh -3603.83557 eV + Last Energy change ... -8.7704e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9266e-07 Tolerance : 1.0000e-07 + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759368 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009368 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577604 a.u. -423.888 eV + 1( 2) : -11.222711 a.u. -305.385 eV + 2( 2) : -11.219018 a.u. -305.285 eV + 3( 2) : -1.055080 a.u. -28.710 eV + 4( 2) : -1.006547 a.u. -27.390 eV + 5( 2) : -0.745328 a.u. -20.281 eV + 6( 2) : -0.658091 a.u. -17.908 eV + 7( 2) : -0.634891 a.u. -17.276 eV + 8( 2) : -0.479838 a.u. -13.057 eV + 9( 2) : -0.388615 a.u. -10.575 eV + 10( 2) : -0.388569 a.u. -10.573 eV + 11( 1) : -0.184951 a.u. -5.033 eV alpha= -14.457 beta= 4.392 + 12( 0) : 0.126484 a.u. 3.442 eV + 13( 0) : 0.168722 a.u. 4.591 eV + 14( 0) : 0.190783 a.u. 5.191 eV + 15( 0) : 0.193391 a.u. 5.262 eV + 16( 0) : 0.198238 a.u. 5.394 eV + 17( 0) : 0.260219 a.u. 7.081 eV + 18( 0) : 0.344890 a.u. 9.385 eV + 19( 0) : 0.412230 a.u. 11.217 eV + 20( 0) : 0.428118 a.u. 11.650 eV + 21( 0) : 0.448417 a.u. 12.202 eV + 22( 0) : 0.479695 a.u. 13.053 eV + 23( 0) : 0.550634 a.u. 14.984 eV + 24( 0) : 0.558013 a.u. 15.184 eV + 25( 0) : 0.559727 a.u. 15.231 eV + 26( 0) : 0.605740 a.u. 16.483 eV + 27( 0) : 0.625824 a.u. 17.030 eV + 28( 0) : 0.636009 a.u. 17.307 eV + 29( 0) : 0.667023 a.u. 18.151 eV + 30( 0) : 0.698636 a.u. 19.011 eV + 31( 0) : 0.790279 a.u. 21.505 eV + 32( 0) : 0.790294 a.u. 21.505 eV + 33( 0) : 0.801452 a.u. 21.809 eV + 34( 0) : 0.802866 a.u. 21.847 eV + 35( 0) : 0.813932 a.u. 22.148 eV + 36( 0) : 0.839385 a.u. 22.841 eV + 37( 0) : 0.852414 a.u. 23.195 eV + 38( 0) : 0.896570 a.u. 24.397 eV + 39( 0) : 0.951702 a.u. 25.897 eV + 40( 0) : 1.041672 a.u. 28.345 eV + 41( 0) : 1.079319 a.u. 29.370 eV + 42( 0) : 1.099516 a.u. 29.919 eV + 43( 0) : 1.112553 a.u. 30.274 eV + 44( 0) : 1.112569 a.u. 30.275 eV + 45( 0) : 1.142690 a.u. 31.094 eV + 46( 0) : 1.176475 a.u. 32.014 eV + 47( 0) : 1.356662 a.u. 36.917 eV + 48( 0) : 1.404082 a.u. 38.207 eV + 49( 0) : 1.427412 a.u. 38.842 eV + 50( 0) : 1.469886 a.u. 39.998 eV + 51( 0) : 1.507395 a.u. 41.018 eV + 52( 0) : 1.541652 a.u. 41.950 eV + 53( 0) : 1.549243 a.u. 42.157 eV + 54( 0) : 1.580114 a.u. 42.997 eV + 55( 0) : 1.679777 a.u. 45.709 eV + 56( 0) : 1.713694 a.u. 46.632 eV + 57( 0) : 1.730203 a.u. 47.081 eV + 58( 0) : 1.802762 a.u. 49.056 eV + 59( 0) : 1.854539 a.u. 50.465 eV + 60( 0) : 1.992290 a.u. 54.213 eV + 61( 0) : 2.081784 a.u. 56.648 eV + 62( 0) : 2.344414 a.u. 63.795 eV + 63( 0) : 2.349022 a.u. 63.920 eV + 64( 0) : 2.509980 a.u. 68.300 eV + 65( 0) : 2.567914 a.u. 69.876 eV + 66( 0) : 2.656166 a.u. 72.278 eV + 67( 0) : 2.731099 a.u. 74.317 eV + 68( 0) : 2.731129 a.u. 74.318 eV + 69( 0) : 2.731991 a.u. 74.341 eV + 70( 0) : 2.794054 a.u. 76.030 eV + 71( 0) : 2.797539 a.u. 76.125 eV + 72( 0) : 2.840221 a.u. 77.286 eV + 73( 0) : 2.840221 a.u. 77.286 eV + 74( 0) : 3.037000 a.u. 82.641 eV + 75( 0) : 3.038329 a.u. 82.677 eV + 76( 0) : 3.178197 a.u. 86.483 eV + 77( 0) : 3.181161 a.u. 86.564 eV + 78( 0) : 3.229937 a.u. 87.891 eV + 79( 0) : 3.232582 a.u. 87.963 eV + 80( 0) : 3.244675 a.u. 88.292 eV + 81( 0) : 3.244675 a.u. 88.292 eV + 82( 0) : 3.246282 a.u. 88.336 eV + 83( 0) : 3.253628 a.u. 88.536 eV + 84( 0) : 3.253628 a.u. 88.536 eV + 85( 0) : 3.268999 a.u. 88.954 eV + 86( 0) : 3.282586 a.u. 89.324 eV + 87( 0) : 3.317407 a.u. 90.271 eV + 88( 0) : 3.317408 a.u. 90.271 eV + 89( 0) : 3.437022 a.u. 93.526 eV + 90( 0) : 3.479546 a.u. 94.683 eV + 91( 0) : 3.480142 a.u. 94.699 eV + 92( 0) : 3.489618 a.u. 94.957 eV + 93( 0) : 3.491826 a.u. 95.017 eV + 94( 0) : 3.491876 a.u. 95.019 eV + 95( 0) : 3.534328 a.u. 96.174 eV + 96( 0) : 3.631764 a.u. 98.825 eV + 97( 0) : 3.673763 a.u. 99.968 eV + 98( 0) : 3.750602 a.u. 102.059 eV + 99( 0) : 3.757822 a.u. 102.256 eV + 100( 0) : 3.774682 a.u. 102.714 eV + 101( 0) : 3.892977 a.u. 105.933 eV + 102( 0) : 3.924892 a.u. 106.802 eV + 103( 0) : 3.925159 a.u. 106.809 eV + 104( 0) : 3.970889 a.u. 108.053 eV + 105( 0) : 4.065188 a.u. 110.619 eV + 106( 0) : 4.110369 a.u. 111.849 eV + 107( 0) : 4.140391 a.u. 112.666 eV + 108( 0) : 4.168385 a.u. 113.428 eV + 109( 0) : 4.194123 a.u. 114.128 eV + 110( 0) : 4.246021 a.u. 115.540 eV + 111( 0) : 4.322782 a.u. 117.629 eV + 112( 0) : 4.338494 a.u. 118.056 eV + 113( 0) : 4.353740 a.u. 118.471 eV + 114( 0) : 4.469526 a.u. 121.622 eV + 115( 0) : 4.516443 a.u. 122.899 eV + 116( 0) : 4.523690 a.u. 123.096 eV + 117( 0) : 4.524645 a.u. 123.122 eV + 118( 0) : 4.613250 a.u. 125.533 eV + 119( 0) : 4.640701 a.u. 126.280 eV + 120( 0) : 4.855857 a.u. 132.135 eV + 121( 0) : 4.904621 a.u. 133.462 eV + 122( 0) : 4.920856 a.u. 133.903 eV + 123( 0) : 4.920876 a.u. 133.904 eV + 124( 0) : 5.000491 a.u. 136.070 eV + 125( 0) : 5.017943 a.u. 136.545 eV + 126( 0) : 5.137228 a.u. 139.791 eV + 127( 0) : 5.386309 a.u. 146.569 eV + 128( 0) : 5.622971 a.u. 153.009 eV + 129( 0) : 5.785403 a.u. 157.429 eV + 130( 0) : 5.809912 a.u. 158.096 eV + 131( 0) : 5.820524 a.u. 158.385 eV + 132( 0) : 5.826674 a.u. 158.552 eV + 133( 0) : 5.860995 a.u. 159.486 eV + 134( 0) : 6.007916 a.u. 163.484 eV + 135( 0) : 6.149216 a.u. 167.329 eV + 136( 0) : 6.212475 a.u. 169.050 eV + 137( 0) : 6.252504 a.u. 170.139 eV + 138( 0) : 6.341602 a.u. 172.564 eV + 139( 0) : 6.353621 a.u. 172.891 eV + 140( 0) : 6.434347 a.u. 175.087 eV + 141( 0) : 6.885205 a.u. 187.356 eV + 142( 0) : 7.150971 a.u. 194.588 eV + 143( 0) : 9.810313 a.u. 266.952 eV + 144( 0) : 11.782125 a.u. 320.608 eV + 145( 0) : 16.767966 a.u. 456.280 eV +Total SCF time: 0 days 0 hours 0 min 2 sec + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.247 sec +Reference energy ... -132.433551362 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 9.904 sec +AO-integral generation ... 0.246 sec +Half transformation ... 1.791 sec +K-integral sorting ... 3.364 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 366748 b 0 skpd 0.047 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.054 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.048 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.025 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.679 sec +AO-integral generation ... 0.308 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.244 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.092 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.128 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064401946 +EMP2(bb)= -0.048641685 +EMP2(ab)= -0.386139084 +EMP2(a) = -0.001622106 +EMP2(b) = -0.001582653 + +Initial guess performed in 0.053 sec +E(0) ... -132.433551362 +E(MP2) ... -0.502387474 +Initial E(tot) ... -132.935938837 + ... 0.170754126 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935986350 -0.502434988 -0.000047514 0.021999919 3.94 0.027474319 + *** Turning on DIIS *** + 1 -132.946688861 -0.513137499 -0.010702511 0.008112105 2.79 0.045446144 + 2 -132.959918801 -0.526367439 -0.013229940 0.003950592 2.87 0.050533761 + 3 -132.963286129 -0.529734767 -0.003367328 0.002029336 2.83 0.055106563 + 4 -132.964222547 -0.530671185 -0.000936418 0.000599266 2.84 0.056750132 + 5 -132.964356831 -0.530805469 -0.000134284 0.000247196 2.85 0.057044142 + 6 -132.964382855 -0.530831493 -0.000026024 0.000099434 2.91 0.057027745 + 7 -132.964384388 -0.530833026 -0.000001533 0.000049405 2.90 0.056990942 + 8 -132.964383530 -0.530832168 0.000000857 0.000026339 2.94 0.056973543 + 9 -132.964383157 -0.530831795 0.000000373 0.000012386 2.90 0.056967218 + 10 -132.964383068 -0.530831706 0.000000090 0.000004718 2.88 0.056965965 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433551362 +E(CORR) ... -0.530831706 +E(TOT) ... -132.964383068 +Singles norm **1/2 ... 0.056965965 ( 0.031206951, 0.025759015) +T1 diagnostic ... 0.013816276 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083711 + 10a-> 14a 9b-> 14b 0.074968 + 11a-> 15a 9b-> 14b 0.050322 + 10a-> 14a 10b-> 15b 0.048300 + 11a-> 15a 10b-> 25b 0.046288 + 10a-> 26a 9b-> 14b 0.040133 + 10a-> 14a 9b-> 26b 0.038503 + 11a-> 25a 10b-> 15b 0.037276 + 10b-> 14b 9b-> 15b 0.031174 + 10b-> 15b 9b-> 14b 0.031174 + 11a-> 15a 10a-> 14a 0.030162 + 11a-> 14a 10a-> 15a 0.030162 + 10a-> 16a 9b-> 14b 0.028867 + 11a-> 27a 10b-> 15b 0.028736 + 10a-> 14a 10b-> 25b 0.026949 + 11a-> 21a 10b-> 21b 0.026532 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022599698 + alpha-alpha-alpha ... -0.000526273 ( 2.3%) + alpha-alpha-beta ... -0.011556484 ( 51.1%) + alpha-beta -beta ... -0.010149020 ( 44.9%) + beta -beta -beta ... -0.000367921 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022599698 + +Final correlation energy ... -0.553431403 +E(CCSD) ... -132.964383068 +E(CCSD(T)) ... -132.986982765 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204295888 sqrt= 1.097404159 +W(HF) = 0.830360720 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 52.007 sec + +Fock Matrix Formation ... 0.247 sec ( 0.5%) +Initial Guess ... 0.053 sec ( 0.1%) +DIIS Solver ... 1.367 sec ( 2.6%) +State Vector Update ... 0.098 sec ( 0.2%) +Sigma-vector construction ... 31.191 sec ( 60.0%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.030 sec ( 0.1% of sigma) + (0-ext) ... 0.101 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.132 sec ( 3.6% of sigma) + (4-ext) ... 21.285 sec ( 68.2% of sigma) + ... 1.220 sec ( 3.9% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.093 sec ( 0.3% of sigma) + Fock-dressing ... 2.024 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.120 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.323 sec ( 13.9% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.628 sec ( 14.7% of ALL) + I/O of integral and amplitudes ... 1.223 sec ( 16.0% of (T)) + External N**7 contributions ... 4.350 sec ( 57.0% of (T)) + Internal N**7 contributions ... 0.417 sec ( 5.5% of (T)) + N**6 triples energy contributions ... 1.571 sec ( 20.6% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986982765475 +------------------------- -------------------- + + +---------------------------------------------------------------------------- + ORCA NUMERICAL GRADIENT + (18-process run) +---------------------------------------------------------------------------- + +I state ... 1 +Number of atoms ... 7 +Derivative's order of accuracy ... 2 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +Translation invariance ... used + +The output will be reduced. Please look at the following files: +SCF program output ... >OPT.lastscf +Integral program output ... >OPT.lastint +Gradient program output ... >OPT.lastgrad + + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + +------------------------------ +CARTESIAN GRADIENT (NUMERICAL) +------------------------------- + 1 C : 0.000044093 -0.000027675 0.000042497 + 2 C : -0.000068976 0.000055222 -0.000051470 + 3 H : 0.000019147 -0.000015751 0.000009729 + 4 N : 0.000001156 0.000011979 0.000121080 + 5 H : 0.000018268 -0.000023650 -0.000046879 + 6 H : -0.000019698 0.000012528 -0.000065077 + 7 H : 0.000006011 -0.000012652 -0.000009879 + +Norm of the cartesian gradient ... 0.000196600 +RMS gradient ... 0.000042902 +MAX gradient ... 0.000121080 + +------- +TIMINGS +------- + +Total numerical gradient time ... 757.562 sec + +------------------------------------------------------------------------------ + ORCA GEOMETRY RELAXATION STEP +------------------------------------------------------------------------------ + +Reading the OPT-File .... done +Getting information on internals .... done +Copying old internal coords+grads .... done +Making the new internal coordinates .... (new redundants).... done +Validating the new internal coordinates .... (new redundants).... done +Calculating the B-matrix .... done +Calculating the G,G- and P matrices .... done +Transforming gradient to internals .... done +Projecting the internal gradient .... done +Number of atoms .... 7 +Number of internal coordinates .... 16 +Current Energy .... -132.986982765 Eh +Current gradient norm .... 0.000196600 Eh/bohr +Maximum allowed component of the step .... 0.300 +Current trust radius .... 0.300 +Updating the Hessian (BFGS) .... done +Forming the augmented Hessian .... done +Diagonalizing the augmented Hessian .... done +Last element of RFO vector .... 0.999965649 +Lowest eigenvalues of augmented Hessian: + -0.000000068 0.000272269 0.002795285 0.005250314 0.010154068 +Length of the computed step .... 0.008288903 +The final length of the internal step .... 0.008288903 +Converting the step to cartesian space: + Initial RMS(Int)= 0.0020722257 +Transforming coordinates: + Iter 0: RMS(Cart)= 0.0010491938 RMS(Int)= 0.0012396683 + Iter 1: RMS(Cart)= 0.0003184638 RMS(Int)= 0.0004798048 + Iter 2: RMS(Cart)= 0.0001627931 RMS(Int)= 0.0002401588 + Iter 3: RMS(Cart)= 0.0000832996 RMS(Int)= 0.0001203748 + Iter 4: RMS(Cart)= 0.0000426332 RMS(Int)= 0.0000604018 + Iter 5: RMS(Cart)= 0.0000218185 RMS(Int)= 0.0000303351 + Iter 6: RMS(Cart)= 0.0000111630 RMS(Int)= 0.0000152458 + Iter 7: RMS(Cart)= 0.0000057090 RMS(Int)= 0.0000076665 + Iter 8: RMS(Cart)= 0.0000029182 RMS(Int)= 0.0000038570 + Iter 9: RMS(Cart)= 0.0000014908 RMS(Int)= 0.0000019411 + Iter 10: RMS(Cart)= 0.0000007611 RMS(Int)= 0.0000009772 + Iter 11: RMS(Cart)= 0.0000003883 RMS(Int)= 0.0000004920 + Iter 12: RMS(Cart)= 0.0000001980 RMS(Int)= 0.0000002478 + Iter 13: RMS(Cart)= 0.0000001009 RMS(Int)= 0.0000001248 + Iter 14: RMS(Cart)= 0.0000000514 RMS(Int)= 0.0000000629 +done +Storing new coordinates .... done + + .--------------------. + ----------------------|Geometry convergence|------------------------- + Item value Tolerance Converged + --------------------------------------------------------------------- + Energy change -0.0000008337 0.0000050000 YES + RMS gradient 0.0000310352 0.0001000000 YES + MAX gradient 0.0000758145 0.0003000000 YES + RMS step 0.0020722257 0.0020000000 NO + MAX step 0.0076538693 0.0040000000 NO + ........................................................ + Max(Bonds) 0.0003 Max(Angles) 0.44 + Max(Dihed) 0.00 Max(Improp) 0.17 + --------------------------------------------------------------------- + + The gradient convergence is overachieved with + reasonable convergence on the displacements + Convergence will therefore be signaled now + + + ***********************HURRAY******************** + *** THE OPTIMIZATION HAS CONVERGED *** + ************************************************* + + + --------------------------------------------------------------------------- + Redundant Internal Coordinates + + --- Optimized Parameters --- + (Angstroem and degrees) + + Definition OldVal dE/dq Step FinalVal + ---------------------------------------------------------------------------- + 1. B(C 1,C 0) 1.2112 0.000076 -0.0000 1.2112 + 2. B(H 2,C 1) 1.0635 -0.000026 0.0000 1.0635 + 3. B(H 4,N 3) 1.0259 0.000045 -0.0000 1.0259 + 4. B(H 5,N 3) 1.0257 -0.000068 0.0001 1.0258 + 5. B(H 6,N 3) 2.2979 0.000004 -0.0003 2.2976 + 6. B(H 6,C 0) 1.0699 0.000010 -0.0000 1.0699 + 7. L(C 1,C 0,H 6, 2) 179.98 -0.000009 0.01 179.98 + 8. L(C 1,C 0,H 6, 1) 180.01 0.000007 -0.01 180.01 + 9. L(C 0,C 1,H 2, 1) 180.01 -0.000001 -0.02 179.99 + 10. L(C 0,C 1,H 2, 2) 180.00 0.000004 -0.02 179.98 + 11. A(H 4,N 3,H 6) 128.02 -0.000034 0.04 128.06 + 12. A(H 5,N 3,H 6) 128.91 0.000005 -0.02 128.89 + 13. A(H 4,N 3,H 5) 103.07 0.000029 -0.01 103.06 + 14. L(C 0,H 6,N 3,H 4, 2) 179.90 -0.000001 0.44 180.34 + 15. L(C 0,H 6,N 3,H 4, 1) 179.81 -0.000003 -0.04 179.77 + 16. I(H 4,H 6,H 5,N 3) 0.08 0.000004 -0.17 -0.08 + ---------------------------------------------------------------------------- + ******************************************************* + *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** + *** (AFTER 38 CYCLES) *** + ******************************************************* +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.892412 0.365350 -0.197050 + C -1.677631 1.063524 -0.799461 + H -2.367320 1.676532 -1.328183 + N 1.290938 -1.582848 1.469501 + H 1.923329 -2.293632 1.085739 + H 1.487626 -1.616613 2.475716 + H -0.198732 -0.251557 0.334837 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.686414 0.690411 -0.372370 + 1 C 6.0000 0 12.011 -3.170262 2.009768 -1.510763 + 2 H 1.0000 0 1.008 -4.473586 3.168186 -2.509901 + 3 N 7.0000 0 14.007 2.439520 -2.991149 2.776954 + 4 H 1.0000 0 1.008 3.634564 -4.334337 2.051750 + 5 H 1.0000 0 1.008 2.811205 -3.054956 4.678424 + 6 H 1.0000 0 1.008 -0.375549 -0.475374 0.632751 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211162494229 0.00000000 0.00000000 + H 2 1 0 1.063482991216 179.98270922 0.00000000 + N 1 2 3 3.367474482985 179.81408049 120.16672852 + H 4 1 2 1.025867870310 127.98033118 20.25227233 + H 4 1 2 1.025813728480 128.96160057 200.40252893 + H 1 2 3 1.069892364405 179.98326573 130.94709653 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288765417770 0.00000000 0.00000000 + H 2 1 0 2.009691601483 179.98270922 0.00000000 + N 1 2 3 6.363604535809 179.81408049 120.16672852 + H 4 1 2 1.938609324476 127.98033118 20.25227233 + H 4 1 2 1.938507011244 128.96160057 200.40252893 + H 1 2 3 2.021803561499 179.98326573 130.94709653 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 2 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} + Group 3 Type N : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2H basis set group => 2 +Atom 3N basis set group => 3 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file OPT.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4324 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.174764881489 Eh + +SHARK setup successfully completed in 0.1 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... OPT + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 23 + Basis Dimension Dim .... 146 + Nuclear Repulsion ENuc .... 49.1747648815 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 1 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.768e-05 +Time for diagonalization ... 0.003 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.011 sec +Total time needed ... 0.015 sec + +--------------------- +INITIAL GUESS: MOREAD +--------------------- +Guess MOs are being read from file: OPT.gbw +Input Geometry matches current geometry (good) +Input basis set matches current basis set (good) +MOs were renormalized +MOs were reorthogonalized (Cholesky) + ------------------ + INITIAL GUESS DONE ( 0.0 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.4385264204 0.000000000000 0.00004979 0.00000177 0.0006568 0.7000 + 1 -132.4385268363 -0.000000415871 0.00004017 0.00000150 0.0005302 0.7000 + ***Turning on DIIS*** + 2 -132.4385271896 -0.000000353333 0.00009081 0.00000377 0.0004192 0.0000 + 3 -132.4385235892 0.000003600359 0.00005371 0.00000156 0.0001538 0.0000 + 4 -132.4385365215 -0.000012932293 0.00004710 0.00000118 0.0001065 0.0000 + 5 -132.4385249424 0.000011579177 0.00003974 0.00000087 0.0000724 0.0000 + 6 -132.4385336590 -0.000008716648 0.00004354 0.00000094 0.0000499 0.0000 + 7 -132.4385267909 0.000006868065 0.00005129 0.00000112 0.0000301 0.0000 + 8 -132.4385269179 -0.000000126987 0.00002052 0.00000045 0.0000092 0.0000 + 9 -132.4385302296 -0.000003311665 0.00000660 0.00000015 0.0000039 0.0000 + 10 -132.4385283483 0.000001881243 0.00000137 0.00000004 0.0000016 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 11 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -132.43852878 Eh -3603.83558 eV + +Components: +Nuclear Repulsion : 49.17476488 Eh 1338.11338 eV +Electronic Energy : -181.61329366 Eh -4941.94896 eV +One Electron Energy: -275.71402687 Eh -7502.56009 eV +Two Electron Energy: 94.10073321 Eh 2560.61113 eV + +Virial components: +Potential Energy : -264.62359206 Eh -7200.77402 eV +Kinetic Energy : 132.18506328 Eh 3596.93844 eV +Virial Ratio : 2.00191750 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -4.2816e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.9561e-07 Tolerance : 1.0000e-07 + Last RMS-Density change ... 7.9093e-09 Tolerance : 5.0000e-09 + Last DIIS Error ... 3.6348e-07 Tolerance : 5.0000e-07 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (OPT.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759369 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009369 + + **** THE GBW FILE WAS UPDATED (OPT.gbw) **** + **** DENSITY OPT.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -15.608939 -424.7408 + 1 1.0000 -11.222695 -305.3851 + 2 1.0000 -11.218868 -305.2809 + 3 1.0000 -1.179800 -32.1040 + 4 1.0000 -1.006464 -27.3873 + 5 1.0000 -0.745108 -20.2754 + 6 1.0000 -0.659852 -17.9555 + 7 1.0000 -0.658126 -17.9085 + 8 1.0000 -0.531359 -14.4590 + 9 1.0000 -0.523799 -14.2533 + 10 1.0000 -0.388567 -10.5734 + 11 1.0000 -0.388530 -10.5724 + 12 0.0000 0.126816 3.4508 + 13 0.0000 0.168725 4.5912 + 14 0.0000 0.190817 5.1924 + 15 0.0000 0.193404 5.2628 + 16 0.0000 0.198382 5.3983 + 17 0.0000 0.260284 7.0827 + 18 0.0000 0.345007 9.3881 + 19 0.0000 0.412278 11.2186 + 20 0.0000 0.428136 11.6502 + 21 0.0000 0.448415 12.2020 + 22 0.0000 0.479742 13.0544 + 23 0.0000 0.551241 15.0000 + 24 0.0000 0.558393 15.1946 + 25 0.0000 0.559729 15.2310 + 26 0.0000 0.605789 16.4843 + 27 0.0000 0.625835 17.0298 + 28 0.0000 0.636196 17.3118 + 29 0.0000 0.666986 18.1496 + 30 0.0000 0.698827 19.0161 + 31 0.0000 0.790283 21.5047 + 32 0.0000 0.790298 21.5051 + 33 0.0000 0.801476 21.8093 + 34 0.0000 0.802903 21.8481 + 35 0.0000 0.813920 22.1479 + 36 0.0000 0.839411 22.8415 + 37 0.0000 0.852625 23.2011 + 38 0.0000 0.896541 24.3961 + 39 0.0000 0.951756 25.8986 + 40 0.0000 1.041744 28.3473 + 41 0.0000 1.079335 29.3702 + 42 0.0000 1.099529 29.9197 + 43 0.0000 1.112563 30.2744 + 44 0.0000 1.112579 30.2748 + 45 0.0000 1.142694 31.0943 + 46 0.0000 1.176530 32.0150 + 47 0.0000 1.356841 36.9215 + 48 0.0000 1.404048 38.2061 + 49 0.0000 1.428252 38.8647 + 50 0.0000 1.469886 39.9976 + 51 0.0000 1.507430 41.0192 + 52 0.0000 1.541712 41.9521 + 53 0.0000 1.549200 42.1559 + 54 0.0000 1.580116 42.9972 + 55 0.0000 1.679740 45.7080 + 56 0.0000 1.713761 46.6338 + 57 0.0000 1.730243 47.0823 + 58 0.0000 1.802748 49.0553 + 59 0.0000 1.854512 50.4638 + 60 0.0000 1.992542 54.2198 + 61 0.0000 2.081876 56.6507 + 62 0.0000 2.344413 63.7947 + 63 0.0000 2.349023 63.9202 + 64 0.0000 2.509979 68.3000 + 65 0.0000 2.567938 69.8772 + 66 0.0000 2.656245 72.2801 + 67 0.0000 2.731114 74.3174 + 68 0.0000 2.731144 74.3182 + 69 0.0000 2.732012 74.3418 + 70 0.0000 2.794092 76.0311 + 71 0.0000 2.797583 76.1261 + 72 0.0000 2.840219 77.2863 + 73 0.0000 2.840219 77.2863 + 74 0.0000 3.037016 82.6414 + 75 0.0000 3.038346 82.6776 + 76 0.0000 3.178175 86.4825 + 77 0.0000 3.181179 86.5643 + 78 0.0000 3.229911 87.8903 + 79 0.0000 3.232571 87.9627 + 80 0.0000 3.244677 88.2921 + 81 0.0000 3.244677 88.2922 + 82 0.0000 3.246184 88.3332 + 83 0.0000 3.253650 88.5363 + 84 0.0000 3.253650 88.5363 + 85 0.0000 3.269011 88.9543 + 86 0.0000 3.282581 89.3236 + 87 0.0000 3.317414 90.2714 + 88 0.0000 3.317415 90.2714 + 89 0.0000 3.437104 93.5284 + 90 0.0000 3.479521 94.6826 + 91 0.0000 3.480208 94.7013 + 92 0.0000 3.489661 94.9585 + 93 0.0000 3.491845 95.0179 + 94 0.0000 3.491895 95.0193 + 95 0.0000 3.534355 96.1747 + 96 0.0000 3.631868 98.8282 + 97 0.0000 3.673856 99.9707 + 98 0.0000 3.750589 102.0587 + 99 0.0000 3.757818 102.2554 + 100 0.0000 3.774622 102.7127 + 101 0.0000 3.892958 105.9328 + 102 0.0000 3.924902 106.8020 + 103 0.0000 3.925169 106.8093 + 104 0.0000 3.970914 108.0541 + 105 0.0000 4.065180 110.6192 + 106 0.0000 4.110381 111.8491 + 107 0.0000 4.140331 112.6641 + 108 0.0000 4.168380 113.4274 + 109 0.0000 4.194150 114.1286 + 110 0.0000 4.246046 115.5408 + 111 0.0000 4.322811 117.6297 + 112 0.0000 4.338531 118.0574 + 113 0.0000 4.353840 118.4740 + 114 0.0000 4.469524 121.6219 + 115 0.0000 4.516633 122.9038 + 116 0.0000 4.523724 123.0968 + 117 0.0000 4.524703 123.1234 + 118 0.0000 4.613361 125.5359 + 119 0.0000 4.640781 126.2821 + 120 0.0000 4.855818 132.1335 + 121 0.0000 4.904665 133.4627 + 122 0.0000 4.920881 133.9040 + 123 0.0000 4.920909 133.9047 + 124 0.0000 5.000572 136.0725 + 125 0.0000 5.017917 136.5445 + 126 0.0000 5.137205 139.7905 + 127 0.0000 5.386549 146.5754 + 128 0.0000 5.623064 153.0114 + 129 0.0000 5.785170 157.4225 + 130 0.0000 5.809884 158.0950 + 131 0.0000 5.820555 158.3853 + 132 0.0000 5.826676 158.5519 + 133 0.0000 5.860877 159.4826 + 134 0.0000 6.007854 163.4820 + 135 0.0000 6.149217 167.3287 + 136 0.0000 6.212541 169.0518 + 137 0.0000 6.252368 170.1356 + 138 0.0000 6.341606 172.5639 + 139 0.0000 6.353633 172.8912 + 140 0.0000 6.434391 175.0887 + 141 0.0000 6.885371 187.3605 + 142 0.0000 7.151042 194.5898 + 143 0.0000 9.810456 266.9561 + 144 0.0000 11.781707 320.5966 + 145 0.0000 16.768780 456.3017 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -15.577637 -423.8891 + 1 1.0000 -11.222697 -305.3851 + 2 1.0000 -11.219003 -305.2846 + 3 1.0000 -1.057835 -28.7852 + 4 1.0000 -1.006554 -27.3897 + 5 1.0000 -0.745319 -20.2812 + 6 1.0000 -0.658093 -17.9076 + 7 1.0000 -0.635505 -17.2930 + 8 1.0000 -0.480614 -13.0782 + 9 1.0000 -0.388621 -10.5749 + 10 1.0000 -0.388575 -10.5737 + 11 0.0000 0.106292 2.8923 + 12 0.0000 0.135422 3.6850 + 13 0.0000 0.168837 4.5943 + 14 0.0000 0.191349 5.2069 + 15 0.0000 0.195497 5.3197 + 16 0.0000 0.203263 5.5311 + 17 0.0000 0.262366 7.1393 + 18 0.0000 0.347420 9.4538 + 19 0.0000 0.412734 11.2311 + 20 0.0000 0.427379 11.6296 + 21 0.0000 0.450630 12.2623 + 22 0.0000 0.479489 13.0476 + 23 0.0000 0.554951 15.1010 + 24 0.0000 0.575005 15.6467 + 25 0.0000 0.585599 15.9350 + 26 0.0000 0.606290 16.4980 + 27 0.0000 0.647535 17.6203 + 28 0.0000 0.678670 18.4676 + 29 0.0000 0.710796 19.3417 + 30 0.0000 0.733478 19.9590 + 31 0.0000 0.790282 21.5047 + 32 0.0000 0.790297 21.5051 + 33 0.0000 0.807823 21.9820 + 34 0.0000 0.828539 22.5457 + 35 0.0000 0.832601 22.6562 + 36 0.0000 0.840579 22.8733 + 37 0.0000 0.864060 23.5123 + 38 0.0000 0.926802 25.2196 + 39 0.0000 0.960508 26.1367 + 40 0.0000 1.044418 28.4201 + 41 0.0000 1.079002 29.3611 + 42 0.0000 1.100304 29.9408 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3.230925 87.9179 + 78 0.0000 3.232525 87.9615 + 79 0.0000 3.244659 88.2917 + 80 0.0000 3.244660 88.2917 + 81 0.0000 3.253624 88.5356 + 82 0.0000 3.253624 88.5356 + 83 0.0000 3.256026 88.6010 + 84 0.0000 3.274055 89.0916 + 85 0.0000 3.283980 89.3616 + 86 0.0000 3.295113 89.6646 + 87 0.0000 3.317352 90.2697 + 88 0.0000 3.317352 90.2697 + 89 0.0000 3.455480 94.0284 + 90 0.0000 3.481517 94.7369 + 91 0.0000 3.487056 94.8876 + 92 0.0000 3.490412 94.9789 + 93 0.0000 3.491833 95.0176 + 94 0.0000 3.491975 95.0215 + 95 0.0000 3.539918 96.3261 + 96 0.0000 3.645255 99.1924 + 97 0.0000 3.673518 99.9615 + 98 0.0000 3.757611 102.2498 + 99 0.0000 3.782961 102.9396 + 100 0.0000 3.796293 103.3024 + 101 0.0000 3.893068 105.9358 + 102 0.0000 3.924977 106.8041 + 103 0.0000 3.925172 106.8094 + 104 0.0000 3.979437 108.2860 + 105 0.0000 4.070593 110.7665 + 106 0.0000 4.117505 112.0430 + 107 0.0000 4.151610 112.9711 + 108 0.0000 4.177070 113.6638 + 109 0.0000 4.197361 114.2160 + 110 0.0000 4.258405 115.8771 + 111 0.0000 4.323874 117.6586 + 112 0.0000 4.341470 118.1374 + 113 0.0000 4.382464 119.2529 + 114 0.0000 4.479389 121.8904 + 115 0.0000 4.523589 123.0931 + 116 0.0000 4.523713 123.0965 + 117 0.0000 4.565772 124.2410 + 118 0.0000 4.626659 125.8978 + 119 0.0000 4.655124 126.6724 + 120 0.0000 4.889954 133.0624 + 121 0.0000 4.905978 133.4984 + 122 0.0000 4.920873 133.9038 + 123 0.0000 4.924011 133.9892 + 124 0.0000 5.063918 137.7962 + 125 0.0000 5.086024 138.3977 + 126 0.0000 5.145902 140.0271 + 127 0.0000 5.400335 146.9506 + 128 0.0000 5.654723 153.8728 + 129 0.0000 5.796582 157.7330 + 130 0.0000 5.816653 158.2792 + 131 0.0000 5.821247 158.4042 + 132 0.0000 5.852594 159.2572 + 133 0.0000 5.877379 159.9316 + 134 0.0000 6.039270 164.3369 + 135 0.0000 6.151387 167.3877 + 136 0.0000 6.220058 169.2564 + 137 0.0000 6.258141 170.2927 + 138 0.0000 6.341618 172.5642 + 139 0.0000 6.354507 172.9149 + 140 0.0000 6.434451 175.0903 + 141 0.0000 6.885504 187.3641 + 142 0.0000 7.161010 194.8610 + 143 0.0000 9.810619 266.9605 + 144 0.0000 11.804629 321.2203 + 145 0.0000 16.768771 456.3015 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 C : -0.173906 -0.008528 + 1 C : -0.263565 0.008371 + 2 H : 0.191215 -0.000578 + 3 N : -0.289597 1.116488 + 4 H : 0.162966 -0.052770 + 5 H : 0.162919 -0.052805 + 6 H : 0.209968 -0.010178 +Sum of atomic charges : -0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 C s : 3.339170 s : 3.339170 + pz : 0.930388 p : 2.767147 + px : 0.914196 + py : 0.922563 + dz2 : 0.010242 d : 0.059856 + dxz : 0.012095 + dyz : 0.010483 + dx2y2 : 0.013348 + dxy : 0.013688 + f0 : 0.000288 f : 0.007733 + f+1 : 0.001507 + f-1 : 0.001194 + f+2 : 0.001502 + f-2 : 0.000759 + f+3 : 0.001409 + f-3 : 0.001074 + 1 C s : 3.343322 s : 3.343322 + pz : 0.960497 p : 2.851379 + px : 0.940146 + py : 0.950736 + dz2 : 0.010095 d : 0.061194 + dxz : 0.012664 + dyz : 0.010904 + dx2y2 : 0.012995 + dxy : 0.014535 + f0 : 0.000291 f : 0.007670 + f+1 : 0.001489 + f-1 : 0.001179 + f+2 : 0.001483 + f-2 : 0.000768 + f+3 : 0.001393 + f-3 : 0.001066 + 2 H s : 0.782364 s : 0.782364 + pz : 0.008413 p : 0.025192 + px : 0.008386 + py : 0.008393 + dz2 : 0.000097 d : 0.001229 + dxz : 0.000329 + dyz : 0.000268 + dx2y2 : 0.000114 + dxy : 0.000421 + 3 N s : 3.728950 s : 3.728950 + pz : 1.182941 p : 3.533702 + px : 1.188686 + py : 1.162075 + dz2 : 0.010528 d : 0.026265 + dxz : 0.003582 + dyz : 0.001854 + dx2y2 : 0.001058 + dxy : 0.009243 + f0 : 0.000414 f : 0.000680 + f+1 : 0.000003 + f-1 : -0.000012 + f+2 : 0.000010 + f-2 : 0.000134 + f+3 : 0.000087 + f-3 : 0.000045 + 4 H s : 0.780365 s : 0.780365 + pz : 0.018940 p : 0.052372 + px : 0.016856 + py : 0.016576 + dz2 : 0.000955 d : 0.004296 + dxz : 0.000568 + dyz : 0.000726 + dx2y2 : 0.000797 + dxy : 0.001251 + 5 H s : 0.780403 s : 0.780403 + pz : 0.019528 p : 0.052378 + px : 0.016612 + py : 0.016238 + dz2 : 0.001592 d : 0.004301 + dxz : 0.001372 + dyz : 0.001261 + dx2y2 : 0.000047 + dxy : 0.000029 + 6 H s : 0.767436 s : 0.767436 + pz : 0.007002 p : 0.021443 + px : 0.007285 + py : 0.007156 + dz2 : 0.000069 d : 0.001154 + dxz : 0.000323 + dyz : 0.000260 + dx2y2 : 0.000078 + dxy : 0.000424 + +SPIN + 0 C s : -0.000195 s : -0.000195 + pz : -0.003213 p : -0.008995 + px : -0.002721 + py : -0.003061 + dz2 : 0.000063 d : 0.000645 + dxz : 0.000148 + dyz : 0.000130 + dx2y2 : 0.000123 + dxy : 0.000182 + f0 : -0.000001 f : 0.000017 + f+1 : 0.000005 + f-1 : 0.000004 + f+2 : 0.000005 + f-2 : -0.000002 + f+3 : 0.000004 + f-3 : 0.000002 + 1 C s : 0.000401 s : 0.000401 + pz : 0.003035 p : 0.008417 + px : 0.002500 + py : 0.002882 + dz2 : -0.000048 d : -0.000414 + dxz : -0.000098 + dyz : -0.000081 + dx2y2 : -0.000063 + dxy : -0.000124 + f0 : -0.000002 f : -0.000033 + f+1 : -0.000006 + f-1 : -0.000004 + f+2 : -0.000006 + f-2 : -0.000005 + f+3 : -0.000006 + f-3 : -0.000005 + 2 H s : -0.000682 s : -0.000682 + pz : 0.000035 p : 0.000097 + px : 0.000029 + py : 0.000033 + dz2 : 0.000002 d : 0.000007 + dxz : 0.000001 + dyz : 0.000001 + dx2y2 : 0.000002 + dxy : 0.000001 + 3 N s : 0.060535 s : 0.060535 + pz : 0.057594 p : 1.056960 + px : 0.509368 + py : 0.489998 + dz2 : -0.000842 d : -0.000227 + dxz : 0.000329 + dyz : -0.000029 + dx2y2 : 0.000969 + dxy : -0.000654 + f0 : -0.000249 f : -0.000780 + f+1 : -0.000065 + f-1 : 0.000010 + f+2 : -0.000005 + f-2 : -0.000130 + f+3 : -0.000208 + f-3 : -0.000133 + 4 H s : -0.062244 s : -0.062244 + pz : -0.002363 p : 0.008559 + px : 0.005481 + py : 0.005441 + dz2 : 0.000022 d : 0.000915 + dxz : 0.000136 + dyz : 0.000008 + dx2y2 : 0.000779 + dxy : -0.000030 + 5 H s : -0.062329 s : -0.062329 + pz : 0.000591 p : 0.008607 + px : 0.004272 + py : 0.003744 + dz2 : 0.000124 d : 0.000917 + dxz : 0.000393 + dyz : 0.000364 + dx2y2 : 0.000024 + dxy : 0.000012 + 6 H s : -0.009416 s : -0.009416 + pz : -0.000180 p : -0.000763 + px : -0.000313 + py : -0.000270 + dz2 : -0.000001 d : 0.000001 + dxz : 0.000000 + dyz : 0.000001 + dx2y2 : 0.000001 + dxy : -0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 C : 0.056103 -0.006920 + 1 C : 0.031517 0.005222 + 2 H : -0.059927 0.000359 + 3 N : 0.304918 0.915748 + 4 H : -0.127352 0.045613 + 5 H : -0.127402 0.045632 + 6 H : -0.077857 -0.005653 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 C s : 2.831418 s : 2.831418 + pz : 0.947016 p : 2.906002 + px : 0.990603 + py : 0.968383 + dz2 : 0.030673 d : 0.177642 + dxz : 0.035760 + dyz : 0.031012 + dx2y2 : 0.039766 + dxy : 0.040432 + f0 : 0.003171 f : 0.028835 + f+1 : 0.003101 + f-1 : 0.002456 + f+2 : 0.003073 + f-2 : 0.008514 + f+3 : 0.003970 + f-3 : 0.004549 + 1 C s : 2.823842 s : 2.823842 + pz : 0.961566 p : 2.942130 + px : 1.000023 + py : 0.980541 + dz2 : 0.028898 d : 0.174021 + dxz : 0.035868 + dyz : 0.030916 + dx2y2 : 0.037298 + dxy : 0.041041 + f0 : 0.003242 f : 0.028490 + f+1 : 0.002937 + f-1 : 0.002326 + f+2 : 0.002904 + f-2 : 0.008705 + f+3 : 0.003854 + f-3 : 0.004523 + 2 H s : 0.863383 s : 0.863383 + pz : 0.052550 p : 0.169645 + px : 0.060592 + py : 0.056503 + dz2 : 0.004525 d : 0.026898 + dxz : 0.005500 + dyz : 0.004748 + dx2y2 : 0.005857 + dxy : 0.006268 + 3 N s : 3.152232 s : 3.152232 + pz : 1.222357 p : 3.478253 + px : 1.137322 + py : 1.118574 + dz2 : 0.028642 d : 0.059071 + dxz : 0.008371 + dyz : 0.006553 + dx2y2 : 0.000438 + dxy : 0.015067 + f0 : 0.001857 f : 0.005526 + f+1 : 0.001037 + f-1 : 0.000523 + f+2 : 0.000034 + f-2 : 0.001007 + f+3 : 0.000616 + f-3 : 0.000452 + 4 H s : 0.802440 s : 0.802440 + pz : 0.070034 p : 0.268675 + px : 0.097439 + py : 0.101201 + dz2 : 0.011358 d : 0.056237 + dxz : 0.007862 + dyz : 0.009762 + dx2y2 : 0.012974 + dxy : 0.014281 + 5 H s : 0.802477 s : 0.802477 + pz : 0.131014 p : 0.268684 + px : 0.071987 + py : 0.065683 + dz2 : 0.018360 d : 0.056241 + dxz : 0.018765 + dyz : 0.018061 + dx2y2 : 0.000594 + dxy : 0.000462 + 6 H s : 0.858297 s : 0.858297 + pz : 0.057482 p : 0.193450 + px : 0.071488 + py : 0.064480 + dz2 : 0.004263 d : 0.026111 + dxz : 0.005426 + dyz : 0.004670 + dx2y2 : 0.005510 + dxy : 0.006243 + +SPIN + 0 C s : -0.000839 s : -0.000839 + pz : -0.002459 p : -0.007118 + px : -0.002259 + py : -0.002400 + dz2 : 0.000209 d : 0.000876 + dxz : 0.000118 + dyz : 0.000120 + dx2y2 : 0.000330 + dxy : 0.000098 + f0 : 0.000005 f : 0.000161 + f+1 : 0.000031 + f-1 : 0.000025 + f+2 : 0.000033 + f-2 : 0.000013 + f+3 : 0.000031 + f-3 : 0.000023 + 1 C s : 0.000262 s : 0.000262 + pz : 0.002147 p : 0.006056 + px : 0.001834 + py : 0.002075 + dz2 : -0.000203 d : -0.000944 + dxz : -0.000155 + dyz : -0.000143 + dx2y2 : -0.000287 + dxy : -0.000156 + f0 : -0.000004 f : -0.000152 + f+1 : -0.000031 + f-1 : -0.000024 + f+2 : -0.000033 + f-2 : -0.000010 + f+3 : -0.000029 + f-3 : -0.000021 + 2 H s : -0.000317 s : -0.000317 + pz : 0.000192 p : 0.000569 + px : 0.000183 + py : 0.000194 + dz2 : 0.000027 d : 0.000107 + dxz : 0.000014 + dyz : 0.000015 + dx2y2 : 0.000039 + dxy : 0.000012 + 3 N s : 0.021972 s : 0.021972 + pz : 0.033127 p : 0.897929 + px : 0.441041 + py : 0.423762 + dz2 : -0.001950 d : -0.004142 + dxz : -0.000706 + dyz : -0.000405 + dx2y2 : 0.000157 + dxy : -0.001238 + f0 : -0.000333 f : -0.000011 + f+1 : 0.000050 + f-1 : 0.000190 + f+2 : 0.000013 + f-2 : -0.000035 + f+3 : -0.000027 + f-3 : 0.000132 + 4 H s : -0.031660 s : -0.031660 + pz : 0.001461 p : 0.059859 + px : 0.029297 + py : 0.029101 + dz2 : 0.000818 d : 0.017414 + dxz : 0.002290 + dyz : 0.001049 + dx2y2 : 0.012761 + dxy : 0.000497 + 5 H s : -0.031661 s : -0.031661 + pz : 0.008926 p : 0.059875 + px : 0.026189 + py : 0.024760 + dz2 : 0.001846 d : 0.017418 + dxz : 0.007500 + dyz : 0.007583 + dx2y2 : 0.000321 + dxy : 0.000168 + 6 H s : -0.001920 s : -0.001920 + pz : -0.000982 p : -0.003594 + px : -0.001441 + py : -0.001171 + dz2 : -0.000028 d : -0.000139 + dxz : -0.000031 + dyz : -0.000024 + dx2y2 : -0.000019 + dxy : -0.000038 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1739 6.0000 -0.1739 3.6416 3.6416 0.0000 + 1 C 6.2636 6.0000 -0.2636 3.7810 3.7810 0.0000 + 2 H 0.8088 1.0000 0.1912 0.9629 0.9629 0.0000 + 3 N 7.2896 7.0000 -0.2896 2.9850 2.0141 0.9709 + 4 H 0.8370 1.0000 0.1630 0.9914 0.9873 0.0041 + 5 H 0.8371 1.0000 0.1629 0.9915 0.9874 0.0041 + 6 H 0.7900 1.0000 0.2100 1.0205 1.0203 0.0002 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.8144 B( 0-C , 6-H ) : 0.8713 B( 1-C , 2-H ) : 0.9380 +B( 3-N , 4-H ) : 0.9747 B( 3-N , 5-H ) : 0.9747 B( 3-N , 6-H ) : 0.1182 + + + + ***UHF Natural Orbitals were saved in OPT.unso*** + + + ***UHF Natural Orbitals were saved in OPT.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in OPT.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577615 a.u. -423.888 eV + 1( 2) : -11.222697 a.u. -305.385 eV + 2( 2) : -11.219003 a.u. -305.285 eV + 3( 2) : -1.055087 a.u. -28.710 eV + 4( 2) : -1.006552 a.u. -27.390 eV + 5( 2) : -0.745318 a.u. -20.281 eV + 6( 2) : -0.658088 a.u. -17.907 eV + 7( 2) : -0.634856 a.u. -17.275 eV + 8( 2) : -0.479863 a.u. -13.058 eV + 9( 2) : -0.388618 a.u. -10.575 eV + 10( 2) : -0.388572 a.u. -10.574 eV + 11( 1) : -0.184956 a.u. -5.033 eV alpha= -14.458 beta= 4.392 + 12( 0) : 0.126481 a.u. 3.442 eV + 13( 0) : 0.168724 a.u. 4.591 eV + 14( 0) : 0.190793 a.u. 5.192 eV + 15( 0) : 0.193402 a.u. 5.263 eV + 16( 0) : 0.198239 a.u. 5.394 eV + 17( 0) : 0.260214 a.u. 7.081 eV + 18( 0) : 0.344909 a.u. 9.385 eV + 19( 0) : 0.412237 a.u. 11.218 eV + 20( 0) : 0.428102 a.u. 11.649 eV + 21( 0) : 0.448415 a.u. 12.202 eV + 22( 0) : 0.479688 a.u. 13.053 eV + 23( 0) : 0.550667 a.u. 14.984 eV + 24( 0) : 0.558029 a.u. 15.185 eV + 25( 0) : 0.559729 a.u. 15.231 eV + 26( 0) : 0.605747 a.u. 16.483 eV + 27( 0) : 0.625834 a.u. 17.030 eV + 28( 0) : 0.635991 a.u. 17.306 eV + 29( 0) : 0.666978 a.u. 18.149 eV + 30( 0) : 0.698634 a.u. 19.011 eV + 31( 0) : 0.790283 a.u. 21.505 eV + 32( 0) : 0.790298 a.u. 21.505 eV + 33( 0) : 0.801476 a.u. 21.809 eV + 34( 0) : 0.802879 a.u. 21.847 eV + 35( 0) : 0.813920 a.u. 22.148 eV + 36( 0) : 0.839403 a.u. 22.841 eV + 37( 0) : 0.852422 a.u. 23.196 eV + 38( 0) : 0.896541 a.u. 24.396 eV + 39( 0) : 0.951725 a.u. 25.898 eV + 40( 0) : 1.041700 a.u. 28.346 eV + 41( 0) : 1.079330 a.u. 29.370 eV + 42( 0) : 1.099528 a.u. 29.920 eV + 43( 0) : 1.112563 a.u. 30.274 eV + 44( 0) : 1.112579 a.u. 30.275 eV + 45( 0) : 1.142693 a.u. 31.094 eV + 46( 0) : 1.176524 a.u. 32.015 eV + 47( 0) : 1.356707 a.u. 36.918 eV + 48( 0) : 1.404043 a.u. 38.206 eV + 49( 0) : 1.427445 a.u. 38.843 eV + 50( 0) : 1.469886 a.u. 39.998 eV + 51( 0) : 1.507429 a.u. 41.019 eV + 52( 0) : 1.541712 a.u. 41.952 eV + 53( 0) : 1.549200 a.u. 42.156 eV + 54( 0) : 1.580090 a.u. 42.996 eV + 55( 0) : 1.679730 a.u. 45.708 eV + 56( 0) : 1.713760 a.u. 46.634 eV + 57( 0) : 1.730243 a.u. 47.082 eV + 58( 0) : 1.802734 a.u. 49.055 eV + 59( 0) : 1.854458 a.u. 50.462 eV + 60( 0) : 1.992460 a.u. 54.218 eV + 61( 0) : 2.081869 a.u. 56.651 eV + 62( 0) : 2.344413 a.u. 63.795 eV + 63( 0) : 2.349022 a.u. 63.920 eV + 64( 0) : 2.509948 a.u. 68.299 eV + 65( 0) : 2.567935 a.u. 69.877 eV + 66( 0) : 2.656173 a.u. 72.278 eV + 67( 0) : 2.731114 a.u. 74.317 eV + 68( 0) : 2.731144 a.u. 74.318 eV + 69( 0) : 2.732011 a.u. 74.342 eV + 70( 0) : 2.794092 a.u. 76.031 eV + 71( 0) : 2.797581 a.u. 76.126 eV + 72( 0) : 2.840219 a.u. 77.286 eV + 73( 0) : 2.840219 a.u. 77.286 eV + 74( 0) : 3.037016 a.u. 82.641 eV + 75( 0) : 3.038346 a.u. 82.678 eV + 76( 0) : 3.178175 a.u. 86.483 eV + 77( 0) : 3.181178 a.u. 86.564 eV + 78( 0) : 3.229911 a.u. 87.890 eV + 79( 0) : 3.232571 a.u. 87.963 eV + 80( 0) : 3.244677 a.u. 88.292 eV + 81( 0) : 3.244677 a.u. 88.292 eV + 82( 0) : 3.246184 a.u. 88.333 eV + 83( 0) : 3.253650 a.u. 88.536 eV + 84( 0) : 3.253650 a.u. 88.536 eV + 85( 0) : 3.268996 a.u. 88.954 eV + 86( 0) : 3.282579 a.u. 89.324 eV + 87( 0) : 3.317414 a.u. 90.271 eV + 88( 0) : 3.317415 a.u. 90.271 eV + 89( 0) : 3.437104 a.u. 93.528 eV + 90( 0) : 3.479500 a.u. 94.682 eV + 91( 0) : 3.480206 a.u. 94.701 eV + 92( 0) : 3.489659 a.u. 94.958 eV + 93( 0) : 3.491845 a.u. 95.018 eV + 94( 0) : 3.491895 a.u. 95.019 eV + 95( 0) : 3.534345 a.u. 96.174 eV + 96( 0) : 3.631868 a.u. 98.828 eV + 97( 0) : 3.673856 a.u. 99.971 eV + 98( 0) : 3.750589 a.u. 102.059 eV + 99( 0) : 3.757818 a.u. 102.255 eV + 100( 0) : 3.774622 a.u. 102.713 eV + 101( 0) : 3.892955 a.u. 105.933 eV + 102( 0) : 3.924901 a.u. 106.802 eV + 103( 0) : 3.925169 a.u. 106.809 eV + 104( 0) : 3.970876 a.u. 108.053 eV + 105( 0) : 4.065167 a.u. 110.619 eV + 106( 0) : 4.110381 a.u. 111.849 eV + 107( 0) : 4.140331 a.u. 112.664 eV + 108( 0) : 4.168375 a.u. 113.427 eV + 109( 0) : 4.194150 a.u. 114.129 eV + 110( 0) : 4.246039 a.u. 115.541 eV + 111( 0) : 4.322811 a.u. 117.630 eV + 112( 0) : 4.338530 a.u. 118.057 eV + 113( 0) : 4.353814 a.u. 118.473 eV + 114( 0) : 4.469517 a.u. 121.622 eV + 115( 0) : 4.516495 a.u. 122.900 eV + 116( 0) : 4.523724 a.u. 123.097 eV + 117( 0) : 4.524685 a.u. 123.123 eV + 118( 0) : 4.613352 a.u. 125.536 eV + 119( 0) : 4.640762 a.u. 126.282 eV + 120( 0) : 4.855818 a.u. 132.134 eV + 121( 0) : 4.904662 a.u. 133.463 eV + 122( 0) : 4.920881 a.u. 133.904 eV + 123( 0) : 4.920909 a.u. 133.905 eV + 124( 0) : 5.000572 a.u. 136.072 eV + 125( 0) : 5.017917 a.u. 136.544 eV + 126( 0) : 5.137193 a.u. 139.790 eV + 127( 0) : 5.386527 a.u. 146.575 eV + 128( 0) : 5.623009 a.u. 153.010 eV + 129( 0) : 5.785165 a.u. 157.422 eV + 130( 0) : 5.809884 a.u. 158.095 eV + 131( 0) : 5.820555 a.u. 158.385 eV + 132( 0) : 5.826676 a.u. 158.552 eV + 133( 0) : 5.860857 a.u. 159.482 eV + 134( 0) : 6.007854 a.u. 163.482 eV + 135( 0) : 6.149217 a.u. 167.329 eV + 136( 0) : 6.212539 a.u. 169.052 eV + 137( 0) : 6.252368 a.u. 170.136 eV + 138( 0) : 6.341606 a.u. 172.564 eV + 139( 0) : 6.353633 a.u. 172.891 eV + 140( 0) : 6.434391 a.u. 175.089 eV + 141( 0) : 6.885371 a.u. 187.360 eV + 142( 0) : 7.151042 a.u. 194.590 eV + 143( 0) : 9.810456 a.u. 266.956 eV + 144( 0) : 11.781705 a.u. 320.596 eV + 145( 0) : 16.768780 a.u. 456.302 eV +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 1 sec + +Total time .... 1.974 sec +Sum of individual times .... 1.688 sec ( 85.5%) + +Fock matrix formation .... 1.370 sec ( 69.4%) +Diagonalization .... 0.138 sec ( 7.0%) +Density matrix formation .... 0.005 sec ( 0.2%) +Population analysis .... 0.059 sec ( 3.0%) +Initial guess .... 0.009 sec ( 0.5%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.005 sec ( 0.3%) +DIIS solution .... 0.107 sec ( 5.4%) + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.249 sec +Reference energy ... -132.433551945 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 12.934 sec +AO-integral generation ... 0.245 sec +Half transformation ... 1.719 sec +K-integral sorting ... 4.709 sec +: +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: + 366748 b 0 skpd 0.046 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.046 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.049 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.026 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.024 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.606 sec +AO-integral generation ... 0.300 sec +Half transformation ... 0.063 sec +J-integral sorting ... 0.224 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.128 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064401855 +EMP2(bb)= -0.048641596 +EMP2(ab)= -0.386138163 +EMP2(a) = -0.001622116 +EMP2(b) = -0.001582648 + +Initial guess performed in 0.042 sec +E(0) ... -132.433551945 +E(MP2) ... -0.502386379 +Initial E(tot) ... -132.935938324 + ... 0.170751338 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935985837 -0.502433892 -0.000047513 0.021998863 3.62 0.027474288 + *** Turning on DIIS *** + 1 -132.946689656 -0.513137711 -0.010703819 0.008111408 2.81 0.045444979 + 2 -132.959919363 -0.526367418 -0.013229707 0.003950203 2.84 0.050532732 + 3 -132.963286586 -0.529734641 -0.003367223 0.002029065 2.90 0.055105315 + 4 -132.964222925 -0.530670980 -0.000936339 0.000599386 2.87 0.056748810 + 5 -132.964357191 -0.530805246 -0.000134266 0.000247270 2.90 0.057042824 + 6 -132.964383211 -0.530831266 -0.000026020 0.000099474 2.89 0.057026443 + 7 -132.964384743 -0.530832798 -0.000001532 0.000049415 2.94 0.056989646 + 8 -132.964383886 -0.530831941 0.000000857 0.000026342 2.95 0.056972249 + 9 -132.964383513 -0.530831568 0.000000373 0.000012385 2.88 0.056965924 + 10 -132.964383423 -0.530831478 0.000000090 0.000004718 2.93 0.056964672 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433551945 +E(CORR) ... -0.530831478 +E(TOT) ... -132.964383423 +Singles norm **1/2 ... 0.056964672 ( 0.031206596, 0.025758076) +T1 diagnostic ... 0.013815962 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083704 + 10a-> 14a 9b-> 14b 0.074955 + 11a-> 15a 9b-> 14b 0.050318 + 10a-> 14a 10b-> 15b 0.048293 + 11a-> 15a 10b-> 25b 0.046286 + 10a-> 26a 9b-> 14b 0.040131 + 10a-> 14a 9b-> 26b 0.038499 + 11a-> 25a 10b-> 15b 0.037270 + 10b-> 14b 9b-> 15b 0.031172 + 10b-> 15b 9b-> 14b 0.031172 + 11a-> 14a 10a-> 15a 0.030158 + 11a-> 15a 10a-> 14a 0.030158 + 10a-> 16a 9b-> 14b 0.028877 + 11a-> 27a 10b-> 15b 0.028736 + 10a-> 14a 10b-> 25b 0.026946 + 11a-> 21a 10b-> 21b 0.026532 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022599370 + alpha-alpha-alpha ... -0.000526279 ( 2.3%) + alpha-alpha-beta ... -0.011556337 ( 51.1%) + alpha-beta -beta ... -0.010148832 ( 44.9%) + beta -beta -beta ... -0.000367921 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022599370 + +Final correlation energy ... -0.553430848 +E(CCSD) ... -132.964383423 +E(CCSD(T)) ... -132.986982793 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204293236 sqrt= 1.097402951 +W(HF) = 0.830362548 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... OPT.mdcip +Input spin density ... OPT.mdcir +BaseName (.gbw .S,...) ... OPT + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 C : -0.165001 0.001915 + 1 C : -0.245198 -0.000697 + 2 H : 0.183943 -0.000093 + 3 N : -0.290563 1.067092 + 4 H : 0.169965 -0.028666 + 5 H : 0.169941 -0.028705 + 6 H : 0.176912 -0.010846 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 C s : 3.350623 s : 3.350623 + pz : 0.923479 p : 2.734847 + px : 0.899474 + py : 0.911894 + dz2 : 0.010871 d : 0.068994 + dxz : 0.015044 + dyz : 0.013472 + dx2y2 : 0.012568 + dxy : 0.017040 + f0 : 0.000773 f : 0.010537 + f+1 : 0.001845 + f-1 : 0.001548 + f+2 : 0.001846 + f-2 : 0.001214 + f+3 : 0.001800 + f-3 : 0.001511 + 1 C s : 3.349697 s : 3.349697 + pz : 0.950398 p : 2.813159 + px : 0.924788 + py : 0.937973 + dz2 : 0.010890 d : 0.071795 + dxz : 0.016004 + dyz : 0.014217 + dx2y2 : 0.012302 + dxy : 0.018383 + f0 : 0.000782 f : 0.010547 + f+1 : 0.001840 + f-1 : 0.001545 + f+2 : 0.001840 + f-2 : 0.001230 + f+3 : 0.001796 + f-3 : 0.001513 + 2 H s : 0.786416 s : 0.786416 + pz : 0.009663 p : 0.027590 + px : 0.008734 + py : 0.009193 + dz2 : 0.000288 d : 0.002051 + dxz : 0.000468 + dyz : 0.000405 + dx2y2 : 0.000339 + dxy : 0.000551 + 3 N s : 3.739856 s : 3.739856 + pz : 1.176142 p : 3.495935 + px : 1.171590 + py : 1.148203 + dz2 : 0.014888 d : 0.051331 + dxz : 0.008881 + dyz : 0.007346 + dx2y2 : 0.006771 + dxy : 0.013445 + f0 : 0.000831 f : 0.003442 + f+1 : 0.000428 + f-1 : 0.000422 + f+2 : 0.000415 + f-2 : 0.000528 + f+3 : 0.000426 + f-3 : 0.000391 + 4 H s : 0.769303 s : 0.769303 + pz : 0.021659 p : 0.056090 + px : 0.017882 + py : 0.016549 + dz2 : 0.001044 d : 0.004641 + dxz : 0.000665 + dyz : 0.000819 + dx2y2 : 0.000898 + dxy : 0.001215 + 5 H s : 0.769329 s : 0.769329 + pz : 0.014995 p : 0.056084 + px : 0.020660 + py : 0.020429 + dz2 : 0.001530 d : 0.004645 + dxz : 0.001456 + dyz : 0.001381 + dx2y2 : 0.000147 + dxy : 0.000132 + 6 H s : 0.800975 s : 0.800975 + pz : 0.007348 p : 0.020149 + px : 0.006063 + py : 0.006737 + dz2 : 0.000259 d : 0.001963 + dxz : 0.000458 + dyz : 0.000394 + dx2y2 : 0.000305 + dxy : 0.000549 + +SPIN + 0 C s : 0.000644 s : 0.000644 + pz : 0.000184 p : 0.000950 + px : 0.000469 + py : 0.000297 + dz2 : 0.000011 d : 0.000331 + dxz : 0.000085 + dyz : 0.000075 + dx2y2 : 0.000053 + dxy : 0.000108 + f0 : -0.000002 f : -0.000011 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : -0.000000 + f-2 : -0.000005 + f+3 : -0.000001 + f-3 : -0.000002 + 1 C s : -0.000588 s : -0.000588 + pz : 0.000010 p : 0.000058 + px : -0.000016 + py : 0.000065 + dz2 : -0.000001 d : -0.000167 + dxz : -0.000054 + dyz : -0.000042 + dx2y2 : 0.000007 + dxy : -0.000076 + f0 : 0.000000 f : -0.000001 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : -0.000000 + f-2 : -0.000000 + f+3 : -0.000000 + f-3 : -0.000000 + 2 H s : -0.000083 s : -0.000083 + pz : -0.000002 p : -0.000011 + px : -0.000006 + py : -0.000003 + dz2 : 0.000000 d : 0.000001 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000001 + dxy : 0.000000 + 3 N s : 0.042940 s : 0.042940 + pz : 0.044279 p : 1.016392 + px : 0.496223 + py : 0.475889 + dz2 : 0.000226 d : 0.007928 + dxz : 0.001362 + dyz : 0.001120 + dx2y2 : 0.003338 + dxy : 0.001882 + f0 : -0.000159 f : -0.000168 + f+1 : -0.000005 + f-1 : 0.000051 + f+2 : 0.000085 + f-2 : -0.000040 + f+3 : -0.000079 + f-3 : -0.000021 + 4 H s : -0.040441 s : -0.040441 + pz : -0.002173 p : 0.010904 + px : 0.006574 + py : 0.006503 + dz2 : 0.000028 d : 0.000871 + dxz : 0.000134 + dyz : 0.000009 + dx2y2 : 0.000731 + dxy : -0.000031 + 5 H s : -0.040518 s : -0.040518 + pz : 0.000772 p : 0.010941 + px : 0.005363 + py : 0.004806 + dz2 : 0.000080 d : 0.000872 + dxz : 0.000376 + dyz : 0.000349 + dx2y2 : 0.000038 + dxy : 0.000030 + 6 H s : -0.010864 s : -0.010864 + pz : 0.000019 p : 0.000013 + px : 0.000004 + py : -0.000010 + dz2 : 0.000000 d : 0.000005 + dxz : 0.000001 + dyz : 0.000001 + dx2y2 : 0.000003 + dxy : -0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 C : 0.058122 -0.001557 + 1 C : 0.039943 0.000349 + 2 H : -0.065501 0.000022 + 3 N : 0.311229 0.895576 + 4 H : -0.128686 0.054853 + 5 H : -0.128729 0.054868 + 6 H : -0.086377 -0.004111 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 C s : 2.829052 s : 2.829052 + pz : 0.938737 p : 2.878027 + px : 0.980197 + py : 0.959093 + dz2 : 0.033352 d : 0.197724 + dxz : 0.040814 + dyz : 0.035831 + dx2y2 : 0.041604 + dxy : 0.046122 + f0 : 0.003960 f : 0.037075 + f+1 : 0.004397 + f-1 : 0.003573 + f+2 : 0.004372 + f-2 : 0.009705 + f+3 : 0.005301 + f-3 : 0.005767 + 1 C s : 2.821878 s : 2.821878 + pz : 0.949988 p : 2.905306 + px : 0.987062 + py : 0.968256 + dz2 : 0.032079 d : 0.195947 + dxz : 0.041164 + dyz : 0.035987 + dx2y2 : 0.039799 + dxy : 0.046918 + f0 : 0.004024 f : 0.036925 + f+1 : 0.004287 + f-1 : 0.003487 + f+2 : 0.004259 + f-2 : 0.009876 + f+3 : 0.005228 + f-3 : 0.005763 + 2 H s : 0.855826 s : 0.855826 + pz : 0.055697 p : 0.178725 + px : 0.063498 + py : 0.059530 + dz2 : 0.005338 d : 0.030950 + dxz : 0.006247 + dyz : 0.005427 + dx2y2 : 0.006883 + dxy : 0.007056 + 3 N s : 3.146865 s : 3.146865 + pz : 1.213424 p : 3.448044 + px : 1.125989 + py : 1.108631 + dz2 : 0.034047 d : 0.085112 + dxz : 0.013525 + dyz : 0.011500 + dx2y2 : 0.005656 + dxy : 0.020383 + f0 : 0.002505 f : 0.008750 + f+1 : 0.001498 + f-1 : 0.000961 + f+2 : 0.000444 + f-2 : 0.001486 + f+3 : 0.001023 + f-3 : 0.000833 + 4 H s : 0.793069 s : 0.793069 + pz : 0.071333 p : 0.277727 + px : 0.101356 + py : 0.105038 + dz2 : 0.011445 d : 0.057891 + dxz : 0.008220 + dyz : 0.010143 + dx2y2 : 0.012816 + dxy : 0.015268 + 5 H s : 0.793104 s : 0.793104 + pz : 0.134127 p : 0.277730 + px : 0.075142 + py : 0.068460 + dz2 : 0.019950 d : 0.057896 + dxz : 0.018764 + dyz : 0.017836 + dx2y2 : 0.000726 + dxy : 0.000619 + 6 H s : 0.853869 s : 0.853869 + pz : 0.060653 p : 0.202344 + px : 0.074239 + py : 0.067452 + dz2 : 0.005086 d : 0.030163 + dxz : 0.006163 + dyz : 0.005341 + dx2y2 : 0.006558 + dxy : 0.007015 + +SPIN + 0 C s : -0.000413 s : -0.000413 + pz : -0.000348 p : -0.001193 + px : -0.000450 + py : -0.000394 + dz2 : 0.000012 d : 0.000036 + dxz : -0.000011 + dyz : -0.000001 + dx2y2 : 0.000060 + dxy : -0.000024 + f0 : 0.000001 f : 0.000013 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000002 + 1 C s : -0.000034 s : -0.000034 + pz : 0.000115 p : 0.000504 + px : 0.000185 + py : 0.000204 + dz2 : -0.000011 d : -0.000110 + dxz : -0.000026 + dyz : -0.000022 + dx2y2 : -0.000018 + dxy : -0.000032 + f0 : -0.000000 f : -0.000011 + f+1 : -0.000002 + f-1 : -0.000002 + f+2 : -0.000002 + f-2 : -0.000001 + f+3 : -0.000002 + f-3 : -0.000002 + 2 H s : -0.000031 s : -0.000031 + pz : 0.000011 p : 0.000044 + px : 0.000016 + py : 0.000017 + dz2 : 0.000002 d : 0.000009 + dxz : 0.000001 + dyz : 0.000001 + dx2y2 : 0.000004 + dxy : 0.000001 + 3 N s : 0.019180 s : 0.019180 + pz : 0.026543 p : 0.871129 + px : 0.431145 + py : 0.413441 + dz2 : -0.000406 d : 0.004603 + dxz : 0.000529 + dyz : 0.000718 + dx2y2 : 0.002108 + dxy : 0.001655 + f0 : -0.000197 f : 0.000663 + f+1 : 0.000122 + f-1 : 0.000224 + f+2 : 0.000103 + f-2 : 0.000062 + f+3 : 0.000110 + f-3 : 0.000240 + 4 H s : -0.020133 s : -0.020133 + pz : 0.001080 p : 0.058885 + px : 0.029140 + py : 0.028666 + dz2 : 0.000639 d : 0.016101 + dxz : 0.002128 + dyz : 0.000902 + dx2y2 : 0.012124 + dxy : 0.000307 + 5 H s : -0.020136 s : -0.020136 + pz : 0.006521 p : 0.058900 + px : 0.026876 + py : 0.025503 + dz2 : 0.001398 d : 0.016104 + dxz : 0.007038 + dyz : 0.007128 + dx2y2 : 0.000329 + dxy : 0.000211 + 6 H s : -0.001913 s : -0.001913 + pz : -0.000595 p : -0.002182 + px : -0.000895 + py : -0.000692 + dz2 : -0.000003 d : -0.000016 + dxz : -0.000010 + dyz : -0.000005 + dx2y2 : 0.000019 + dxy : -0.000017 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1650 6.0000 -0.1650 3.7152 3.2557 0.4595 + 1 C 6.2452 6.0000 -0.2452 3.8777 3.4211 0.4566 + 2 H 0.8161 1.0000 0.1839 0.9793 0.9142 0.0651 + 3 N 7.2906 7.0000 -0.2906 3.1875 1.9155 1.2720 + 4 H 0.8300 1.0000 0.1700 1.0026 0.9293 0.0733 + 5 H 0.8301 1.0000 0.1699 1.0026 0.9293 0.0733 + 6 H 0.8231 1.0000 0.1769 1.0683 1.0030 0.0653 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.5012 B( 0-C , 6-H ) : 0.8206 B( 1-C , 2-H ) : 0.8923 +B( 3-N , 4-H ) : 0.9151 B( 3-N , 5-H ) : 0.9151 B( 3-N , 6-H ) : 0.1542 + + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 54.916 sec + +Fock Matrix Formation ... 0.249 sec ( 0.5%) +Initial Guess ... 0.042 sec ( 0.1%) +DIIS Solver ... 1.323 sec ( 2.4%) +State Vector Update ... 0.081 sec ( 0.1%) +Sigma-vector construction ... 31.130 sec ( 56.7%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.030 sec ( 0.1% of sigma) + (0-ext) ... 0.107 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.032 sec ( 0.1% of sigma) + (2-ext) ... 1.144 sec ( 3.7% of sigma) + (4-ext) ... 21.205 sec ( 68.1% of sigma) + ... 1.264 sec ( 4.1% of sigma) + ... 0.001 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.094 sec ( 0.3% of sigma) + Fock-dressing ... 2.026 sec ( 6.5% of sigma) + (ik|jl)-dressing ... 0.123 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.299 sec ( 13.8% of sigma) + Pair energies ... 0.007 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.608 sec ( 13.9% of ALL) + I/O of integral and amplitudes ... 1.211 sec ( 15.9% of (T)) + External N**7 contributions ... 4.344 sec ( 57.1% of (T)) + Internal N**7 contributions ... 0.400 sec ( 5.3% of (T)) + N**6 triples energy contributions ... 1.588 sec ( 20.9% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986982792656 +------------------------- -------------------- + + *** OPTIMIZATION RUN DONE *** + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... OPT.gbw +Electron density ... OPT.scfp +The origin for moment calculation is the CENTER OF MASS = (-0.536216, -0.337586 0.503325) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.20561 1.07671 -0.91798 +Nuclear contribution : 1.86618 -1.66896 1.41644 + ----------------------------------------- +Total Dipole Moment : 0.66057 -0.59225 0.49846 + ----------------------------------------- +Magnitude (a.u.) : 1.01763 +Magnitude (Debye) : 2.58661 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 12.962439 0.094646 0.093960 +Rotational constants in MHz : 388604.153775 2837.425720 2816.858697 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 1.017607 -0.006698 -0.001512 +x,y,z [Debye]: 2.586551 -0.017025 -0.003844 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... OPT.gbw +Electron density ... OPT.mdcip +The origin for moment calculation is the CENTER OF MASS = (-0.536216, -0.337586 0.503325) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.23000 1.09857 -0.93636 +Nuclear contribution : 1.86618 -1.66896 1.41644 + ----------------------------------------- +Total Dipole Moment : 0.63618 -0.57039 0.48008 + ----------------------------------------- +Magnitude (a.u.) : 0.98008 +Magnitude (Debye) : 2.49116 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 12.962439 0.094646 0.093960 +Rotational constants in MHz : 388604.153775 2837.425720 2816.858697 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.980054 -0.006439 -0.001463 +x,y,z [Debye]: 2.491100 -0.016367 -0.003718 + + + +Timings for individual modules: + +Sum of individual times ... 36106.154 sec (= 601.769 min) +GTO integral calculation ... 190.485 sec (= 3.175 min) 0.5 % +SCF iterations ... 297.816 sec (= 4.964 min) 0.8 % +MDCI module ... 2483.299 sec (= 41.388 min) 6.9 % +SCF Gradient evaluation ... 33131.337 sec (= 552.189 min) 91.8 % +Geometry relaxation ... 3.216 sec (= 0.054 min) 0.0 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 10 hours 5 minutes 7 seconds 330 msec diff --git a/test/fixtures/orca/optimization/slurm-4601902.out b/test/fixtures/orca/optimization/slurm-4601902.out new file mode 100644 index 00000000..d061f3e2 --- /dev/null +++ b/test/fixtures/orca/optimization/slurm-4601902.out @@ -0,0 +1,63 @@ +***************************************************************************************************** +* WARNING: The 2021 software stack is not available on the 'genoa' partition. +Please use the 2022 * +* software stack. * +* * +* If you have any question, please contact us via +http://servicedesk.surfsara.nl. * +***************************************************************************************************** +Lmod Warning: +------------------------------------------------------------------------------- +The following dependent module(s) are not currently loaded: GCCcore/12.3.0 +(required by: bzip2/1.0.8-GCCcore-12.3.0, ncurses/6.4-GCCcore-12.3.0, +libreadline/8.2-GCCcore-12.3.0, Tcl/8.6.13-GCCcore-12.3.0, +SQLite/3.42.0-GCCcore-12.3.0, libffi/3.4.4-GCCcore-12.3.0, +Python/3.11.3-GCCcore-12.3.0), XZ/5.4.2-GCCcore-12.3.0 (required by: +Python/3.11.3-GCCcore-12.3.0), binutils/2.40-GCCcore-12.3.0 (required by: +Python/3.11.3-GCCcore-12.3.0), zlib/1.2.13-GCCcore-12.3.0 (required by: +Tcl/8.6.13-GCCcore-12.3.0, Python/3.11.3-GCCcore-12.3.0) +------------------------------------------------------------------------------- + + + + +The following have been reloaded with a version change: + 1) GCCcore/12.3.0 => GCCcore/10.3.0 + 2) XZ/5.4.2-GCCcore-12.3.0 => XZ/5.2.5-GCCcore-10.3.0 + 3) binutils/2.40-GCCcore-12.3.0 => binutils/2.36.1-GCCcore-10.3.0 + 4) zlib/1.2.13-GCCcore-12.3.0 => zlib/1.2.11-GCCcore-10.3.0 + + +Currently Loaded Modules: + 1) 2023 14) GCC/10.3.0 + 2) bzip2/1.0.8-GCCcore-12.3.0 15) numactl/2.0.14-GCCcore-10.3.0 + 3) ncurses/6.4-GCCcore-12.3.0 16) XZ/5.2.5-GCCcore-10.3.0 + 4) libreadline/8.2-GCCcore-12.3.0 17) libxml2/2.9.10-GCCcore-10.3.0 + 5) Tcl/8.6.13-GCCcore-12.3.0 18) libpciaccess/0.16-GCCcore-10.3.0 + 6) SQLite/3.42.0-GCCcore-12.3.0 19) hwloc/2.4.1-GCCcore-10.3.0 + 7) libffi/3.4.4-GCCcore-12.3.0 20) libevent/2.1.12-GCCcore-10.3.0 + 8) OpenSSL/1.1 21) UCX/1.10.0-GCCcore-10.3.0 + 9) Python/3.11.3-GCCcore-12.3.0 22) libfabric/1.12.1-GCCcore-10.3.0 + 10) 2021 23) OpenMPI/4.1.1-GCC-10.3.0 + 11) GCCcore/10.3.0 24) gompi/2021a + 12) zlib/1.2.11-GCCcore-10.3.0 25) ORCA/5.0.1-gompi-2021a + 13) binutils/2.36.1-GCCcore-10.3.0 + + + +cp: cannot stat '/scratch-local/yuhordijk.4601902/4601902/*.out': No such file or directory +cp: cannot stat '/scratch-local/yuhordijk.4601902/4601902/*.hess': No such file or directory + +JOB STATISTICS +============== +Job ID: 4601902 +Cluster: 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z#$fdigx4i~{c?B*m=5^leWoWP8V%KyU(6#Tj`~ri1~!uuuk7oU-{>SKrkqL|)MB9| z(v<}CC52KFS&p4}8V<5a}s@)+QBi<;Q~_{~VY z5j8R5nDMW=m(;{EBHQ2pRO2Jw zD^_(yk(tQ$R$o!motfDCNUa1CnTZCRCkNCknTe`}HVRyw%*4U&!SF#qRR~0ON<^%e>y$CmzevHFNB|yg~*VY%ArWAN`aqOZpg3@#g6-R zmHDv{)vF>lhm%-{aW4IvsuBB$YvW-DYm)a7qXdS3Y!~e#_6;}(36||6PNaG#IZ3k; zxf6F8u-{-MHvQdVvxs3OZj{=Ht;Mqu37NKLc1i3+xnItGWr7?;N1h@HqAUl|WNCl; zcSR23V%>pthC3X@MEl{BcK#g1us3>N#ZGV%e_t{$r%dD|2E|I{>P&JHIor>cYtwKM zX+)A4`t`YpwAYG~DXh7O?|O|CKG$;*V^2z}G>04@uDqYLn8-LtR2y#+qD|%{K5KdI www1_FJlZKZ*xf2b{C}CV{(H=SN8tZ90=q~D{O{-g?b!dm|KAb#KaIfu06D ./$SLURM_JOB_ID.inp + +!SP CCSD(T) CC-pVTZ TightSCF UNO NUMGRAD FREQ + + %BASE "FREQ" + + %mdci + UseQROs True + END + + %PAL + nprocs 18 + END + + %maxcore 9333 + + * xyz 0 2 +C -0.892412 0.36535 -0.19705 +C -1.677631 1.063524 -0.799461 +H -2.36732 1.676532 -1.328183 +N 1.290938 -1.582848 1.469501 +H 1.923329 -2.293632 1.085739 +H 1.487626 -1.616613 2.475716 +H -0.198732 -0.251557 0.334837 + * + +eor + + +$ORCA_FP ./$SLURM_JOB_ID.inp > $SLURM_SUBMIT_DIR/$SLURM_JOB_NAME.out + +mkdir -p $SLURM_SUBMIT_DIR/Extra +cp *.trj *.chk *.out *.xyz *.opt *.gbw *.txt $SLURM_SUBMIT_DIR/Extra +rm -rf $TMPDIR + \ No newline at end of file diff --git a/test/fixtures/orca/sp_freq/run.out b/test/fixtures/orca/sp_freq/run.out new file mode 100644 index 00000000..85e4fd6d --- /dev/null +++ b/test/fixtures/orca/sp_freq/run.out @@ -0,0 +1,2787 @@ + + ***************** + * O R C A * + ***************** + + #, + ### + #### + ##### + ###### + ########, + ,,################,,,,, + ,,#################################,, + ,,##########################################,, + ,#########################################, ''#####, + ,#############################################,, '####, + ,##################################################,,,,####, + ,###########'''' ''''############################### + ,#####'' ,,,,##########,,,, '''####''' '#### + ,##' ,,,,###########################,,, '## + ' ,,###'''' '''############,,, + ,,##'' '''############,,,, ,,,,,,###'' + ,#'' '''#######################''' + ' ''''####'''' + ,#######, #######, ,#######, ## + ,#' '#, ## ## ,#' '#, #''# ###### ,####, + ## ## ## ,#' ## #' '# # #' '# + ## ## ####### ## ,######, #####, # # + '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# + '#######' ## ## '#######' #' '# #####' # '####' + + + + ####################################################### + # -***- # + # Department of theory and spectroscopy # + # Directorship and core code : Frank Neese # + # Max Planck Institute fuer Kohlenforschung # + # Kaiser Wilhelm Platz 1 # + # D-45470 Muelheim/Ruhr # + # Germany # + # # + # All rights reserved # + # -***- # + ####################################################### + + + Program Version 5.0.1 - RELEASE - + + + With contributions from (in alphabetic order): + Daniel Aravena : Magnetic Suceptibility + Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) + Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum + Ute Becker : Parallelization + Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD + Martin Brehm : Molecular dynamics + Dmytro Bykov : SCF Hessian + Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE + Dipayan Datta : RHF DLPNO-CCSD density + Achintya Kumar Dutta : EOM-CC, STEOM-CC + Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI + Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme + Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization + Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods + Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals + Lee Huntington : MR-EOM, pCC + Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM + Marcus Kettner : VPT2 + Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K + Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian + Martin Krupicka : Initial AUTO-CI + Lucas Lang : DCDCAS + Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC + Dagmar Lenk : GEPOL surface, SMD + Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization + Dimitrios Manganas : Further ROCIS development; embedding schemes + Dimitrios Pantazis : SARC Basis sets + Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients + Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS + Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient + Christoph Reimann : Effective Core Potentials + Marius Retegan : Local ZFS, SOC + Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples + Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB + Michael Roemelt : Original ROCIS implementation + Masaaki Saitow : Open-shell DLPNO-CCSD energy and density + Barbara Sandhoefer : DKH picture change effects + Avijit Sen : IP-ROCIS + Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI + Bernardo de Souza : ESD, SOC TD-DFT + Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response + Willem Van den Heuvel : Paramagnetic NMR + Boris Wezisla : Elementary symmetry handling + Frank Wennmohs : Technical directorship + + + We gratefully acknowledge several colleagues who have allowed us to + interface, adapt or use parts of their codes: + Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, + C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF + Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods + Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG + Ulf Ekstrom : XCFun DFT Library + Mihaly Kallay : mrcc (arbitrary order and MRCC methods) + Jiri Pittner, Ondrej Demel : Mk-CCSD + Frank Weinhold : gennbo (NPA and NBO analysis) + Christopher J. Cramer and Donald G. Truhlar : smd solvation model + Lars Goerigk : TD-DFT with DH, B97 family of functionals + V. Asgeirsson, H. Jonsson : NEB implementation + FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT + MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, + LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, + nearIR, NL-DFT gradient (VV10), updates on ESD, + ML-optimized integration grids + S Lehtola, MJT Oliveira, MAL Marques : LibXC Library + Liviu Ungur et al : ANISO software + + + Your calculation uses the libint2 library for the computation of 2-el integrals + For citations please refer to: http://libint.valeyev.net + + Your ORCA version has been built with support for libXC version: 5.1.0 + For citations please refer to: https://tddft.org/programs/libxc/ + + This ORCA versions uses: + CBLAS interface : Fast vector & matrix operations + LAPACKE interface : Fast linear algebra routines + SCALAPACK package : Parallel linear algebra routines + Shared memory : Shared parallel matrices + BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED + Core in use : Zen + Copyright (c) 2011-2014, The OpenBLAS Project + + +================================================================================ + +----- Orbital basis set information ----- +Your calculation utilizes the basis: cc-pVTZ + H, B-Ne : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989) + He : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994) + Li-Be, Na-Mg : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + B. P. Prascher, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., A. K. Wilson, Theor. Chem. Acc. 128, 69 (2011) + Al-Ar : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993) + Ca : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + J. Koput, K. A. Peterson, J. Phys. Chem. 106, 9595 (2002) + Sc-Zn : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 123, 064107 (2005) + N. B. Balabanov, K. A. Peterson, J. Chem. Phys. 125, 074110 (2006) + Ga-Kr : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + A. K. Wilson, D. E. Woon, K. A. Peterson, T. H. Dunning, Jr., J. Chem. Phys. 110, 7667 (1999) + Y : Obtained from the ccRepo (grant-hill.group.shef.ac.uk/ccrepo) Feb. 2017 + K. A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007) + Ag, Au : Obtained from the Peterson Research Group Website (tyr0.chem.wsu.edu/~kipeters) Feb. 2017 + K. A. Peterson, C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005) + +================================================================================ + WARNINGS + Please study these warnings very carefully! +================================================================================ + + +WARNING: your system is open-shell and RHF/RKS was chosen + ===> : WILL SWITCH to UHF/UKS + + +WARNING: Analytical Frequencies for this method not available! + ===> : Switching to Numerical Frequencies! + +WARNING: The environment variable RSH_COMMAND is not set! + ===> : All Displacements for the Numerical Hessian calculation + will be started on localhost + +WARNING: Numerical Frequencies Analysis needs Gradient calculation + ===> : Will do Numerical Gradient calculation !!! + +WARNING: Post HF methods need fully converged wavefunctions + ===> : Setting SCFConvForced true + You can overwrite this default with %scf ConvForced false + + +WARNING: MDCI localization with Augmented Hessian Foster-Boys + ===> : Switching off randomization! + +INFO : the flag for use of the SHARK integral package has been found! + +================================================================================ + INPUT FILE +================================================================================ +NAME = ./4622998.inp +| 1> +| 2> !SP CCSD(T) CC-pVTZ TightSCF UNO NUMGRAD FREQ +| 3> +| 4> %BASE "FREQ" +| 5> +| 6> %mdci +| 7> UseQROs True +| 8> END +| 9> +| 10> %PAL +| 11> nprocs 18 +| 12> END +| 13> +| 14> %maxcore 9333 +| 15> +| 16> * xyz 0 2 +| 17> C -0.892412 0.36535 -0.19705 +| 18> C -1.677631 1.063524 -0.799461 +| 19> H -2.36732 1.676532 -1.328183 +| 20> N 1.290938 -1.582848 1.469501 +| 21> H 1.923329 -2.293632 1.085739 +| 22> H 1.487626 -1.616613 2.475716 +| 23> H -0.198732 -0.251557 0.334837 +| 24> * +| 25> +| 26> +| 27> ****END OF INPUT**** +================================================================================ + + **************************** + * Single Point Calculation * + **************************** + +--------------------------------- +CARTESIAN COORDINATES (ANGSTROEM) +--------------------------------- + C -0.892412 0.365350 -0.197050 + C -1.677631 1.063524 -0.799461 + H -2.367320 1.676532 -1.328183 + N 1.290938 -1.582848 1.469501 + H 1.923329 -2.293632 1.085739 + H 1.487626 -1.616613 2.475716 + H -0.198732 -0.251557 0.334837 + +---------------------------- +CARTESIAN COORDINATES (A.U.) +---------------------------- + NO LB ZA FRAG MASS X Y Z + 0 C 6.0000 0 12.011 -1.686414 0.690411 -0.372371 + 1 C 6.0000 0 12.011 -3.170263 2.009769 -1.510762 + 2 H 1.0000 0 1.008 -4.473586 3.168186 -2.509902 + 3 N 7.0000 0 14.007 2.439519 -2.991149 2.776954 + 4 H 1.0000 0 1.008 3.634565 -4.334336 2.051749 + 5 H 1.0000 0 1.008 2.811206 -3.054956 4.678425 + 6 H 1.0000 0 1.008 -0.375549 -0.475374 0.632750 + +-------------------------------- +INTERNAL COORDINATES (ANGSTROEM) +-------------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 1.211162592371 0.00000000 0.00000000 + H 2 1 0 1.063483275876 179.98275707 0.00000000 + N 1 2 3 3.367474558969 179.81409955 120.08084736 + H 4 1 2 1.025868190452 127.98032338 20.26133688 + H 4 1 2 1.025814247705 128.96163170 200.41146303 + H 1 2 3 1.069892503861 179.98327022 130.83476818 + +--------------------------- +INTERNAL COORDINATES (A.U.) +--------------------------- + C 0 0 0 0.000000000000 0.00000000 0.00000000 + C 1 0 0 2.288765603231 0.00000000 0.00000000 + H 2 1 0 2.009692139412 179.98275707 0.00000000 + N 1 2 3 6.363604679399 179.81409955 120.08084736 + H 4 1 2 1.938609929455 127.98032338 20.26133688 + H 4 1 2 1.938507992436 128.96163170 200.41146303 + H 1 2 3 2.021803825033 179.98327022 130.83476818 + +--------------------- +BASIS SET INFORMATION +--------------------- +There are 3 groups of distinct atoms + + Group 1 Type C : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + Group 2 Type H : 5s2p1d contracted to 3s2p1d pattern {311/11/1} + Group 3 Type N : 18s5p2d1f contracted to 4s3p2d1f pattern {8811/311/11/1} + +Atom 0C basis set group => 1 +Atom 1C basis set group => 1 +Atom 2H basis set group => 2 +Atom 3N basis set group => 3 +Atom 4H basis set group => 2 +Atom 5H basis set group => 2 +Atom 6H basis set group => 2 + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA GTO INTEGRAL CALCULATION +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021 +------------------------------------------------------------------------------ + + +Reading SHARK input file FREQ.SHARKINP.tmp ... ok +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 7 +Number of basis functions ... 146 +Number of shells ... 54 +Maximum angular momentum ... 3 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Finite Nucleus Model ... NOT USED +Auxiliary Coulomb fitting basis ... NOT available +Auxiliary J/K fitting basis ... NOT available +Auxiliary Correlation fitting basis ... NOT available +Auxiliary 'external' fitting basis ... NOT available +Integral threshold ... 2.500000e-11 +Primitive cut-off ... 2.500000e-12 +Primitive pair pre-selection threshold ... 2.500000e-12 + +Calculating pre-screening integrals ... done ( 0.1 sec) Dimension = 54 +Organizing shell pair data ... done ( 0.0 sec) +Shell pair information +Total number of shell pairs ... 1485 +Shell pairs after pre-screening ... 1338 +Total number of primitive shell pairs ... 6294 +Primitive shell pairs kept ... 4324 + la=0 lb=0: 279 shell pairs + la=1 lb=0: 370 shell pairs + la=1 lb=1: 136 shell pairs + la=2 lb=0: 215 shell pairs + la=2 lb=1: 147 shell pairs + la=2 lb=2: 48 shell pairs + la=3 lb=0: 67 shell pairs + la=3 lb=1: 45 shell pairs + la=3 lb=2: 25 shell pairs + la=3 lb=3: 6 shell pairs + +Calculating one electron integrals ... done ( 0.0 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 49.174758225813 Eh + +SHARK setup successfully completed in 0.2 seconds + +Maximum memory used throughout the entire GTOINT-calculation: 15.9 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA SCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Ab initio Hamiltonian Method .... Hartree-Fock(GTOs) + + +General Settings: + Integral files IntName .... FREQ + Hartree-Fock type HFTyp .... UHF + Total Charge Charge .... 0 + Multiplicity Mult .... 2 + Number of Electrons NEL .... 23 + Basis Dimension Dim .... 146 + Nuclear Repulsion ENuc .... 49.1747582258 Eh + +Convergence Acceleration: + DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 20 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 16 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold I (grad. norm) .... 1.000e-05 + Converg. threshold II (energy diff.) .... 1.000e-08 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 0.010 + NR start threshold (gradient norm) .... 0.001 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Orbital update algorithm .... Taylor + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Quad. conv. algorithm .... NR + SOSCF CNVSOSCF .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + Fernandez-Rico CNVRico .... off + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 1 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + DIIS Error TolErr .... 5.000e-07 + + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 9.768e-05 +Time for diagonalization ... 0.004 sec +Threshold for overlap eigenvalues ... 1.000e-08 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.003 sec +Total time needed ... 0.008 sec + +Time for model grid setup = 0.035 sec + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.0 sec) +Reading the grid ... done +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.0 sec) +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.0 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.1 sec) + ------------------ +-------------- +SCF ITERATIONS +-------------- +ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp + *** Starting incremental Fock matrix formation *** + 0 -132.2718596584 0.000000000000 0.01317472 0.00049380 0.2404977 0.7000 + 1 -132.3286182870 -0.056758628589 0.01326140 0.00043182 0.1562546 0.7000 + ***Turning on DIIS*** + 2 -132.3642054426 -0.035587155599 0.02844761 0.00095382 0.0976788 0.0000 + 3 -132.2236855126 0.140519930001 0.01228854 0.00028865 0.0293174 0.0000 + 4 -132.4211770191 -0.197491506531 0.00603988 0.00011568 0.0041165 0.0000 + 5 -132.4368470876 -0.015670068497 0.00312433 0.00006795 0.0021502 0.0000 + 6 -132.4390939298 -0.002246842172 0.00147479 0.00003191 0.0013286 0.0000 + 7 -132.4388779829 0.000215946940 0.00130390 0.00003049 0.0006308 0.0000 + 8 -132.4388004337 0.000077549196 0.00049916 0.00001210 0.0001773 0.0000 + 9 -132.4386059665 0.000194467199 0.00037725 0.00000914 0.0000996 0.0000 + 10 -132.4385553820 0.000050584464 0.00022494 0.00000558 0.0000316 0.0000 + 11 -132.4385278850 0.000027497028 0.00015792 0.00000406 0.0000141 0.0000 + 12 -132.4385313044 -0.000003419402 0.00006095 0.00000172 0.0000038 0.0000 + 13 -132.4385310972 0.000000207151 0.00002059 0.00000064 0.0000021 0.0000 + 14 -132.4385288279 0.000002269312 0.00001157 0.00000036 0.0000017 0.0000 + 15 -132.4385295106 -0.000000682679 0.00001113 0.00000034 0.0000013 0.0000 + 16 -132.4385281459 0.000001364698 0.00001874 0.00000057 0.0000010 0.0000 + ***DIIS convergence achieved*** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 17 CYCLES * + ***************************************************** + + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -132.43852885 Eh -3603.83559 eV + +Components: +Nuclear Repulsion : 49.17475823 Eh 1338.11320 eV +Electronic Energy : -181.61328708 Eh -4941.94879 eV +One Electron Energy: -275.71401534 Eh -7502.55978 eV +Two Electron Energy: 94.10072827 Eh 2560.61100 eV + +Virial components: +Potential Energy : -264.62358278 Eh -7200.77377 eV +Kinetic Energy : 132.18505394 Eh 3596.93818 eV +Virial Ratio : 2.00191758 + + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... -7.0365e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.2462e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.8671e-07 Tolerance : 5.0000e-09 + Last DIIS Error ... 6.4086e-07 Tolerance : 5.0000e-07 + + **** THE GBW FILE WAS UPDATED (FREQ.gbw) **** + **** DENSITY FREQ.scfp WAS UPDATED **** + **** ENERGY FILE WAS UPDATED (FREQ.en.tmp) **** +---------------------- +UHF SPIN CONTAMINATION +---------------------- + +Expectation value of : 0.759341 +Ideal value S*(S+1) for S=0.5 : 0.750000 +Deviation : 0.009341 + + **** THE GBW FILE WAS UPDATED (FREQ.gbw) **** + **** DENSITY FREQ.scfp WAS UPDATED **** +---------------- +ORBITAL ENERGIES +---------------- + SPIN UP ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -15.608938 -424.7408 + 1 1.0000 -11.222678 -305.3846 + 2 1.0000 -11.218885 -305.2814 + 3 1.0000 -1.179798 -32.1039 + 4 1.0000 -1.006463 -27.3873 + 5 1.0000 -0.745106 -20.2754 + 6 1.0000 -0.659850 -17.9554 + 7 1.0000 -0.658128 -17.9086 + 8 1.0000 -0.531359 -14.4590 + 9 1.0000 -0.523800 -14.2533 + 10 1.0000 -0.388563 -10.5733 + 11 1.0000 -0.388526 -10.5723 + 12 0.0000 0.126815 3.4508 + 13 0.0000 0.168738 4.5916 + 14 0.0000 0.190816 5.1924 + 15 0.0000 0.193400 5.2627 + 16 0.0000 0.198380 5.3982 + 17 0.0000 0.260270 7.0823 + 18 0.0000 0.344999 9.3879 + 19 0.0000 0.412284 11.2188 + 20 0.0000 0.428097 11.6491 + 21 0.0000 0.448410 12.2018 + 22 0.0000 0.479796 13.0559 + 23 0.0000 0.551252 15.0003 + 24 0.0000 0.558402 15.1949 + 25 0.0000 0.559752 15.2316 + 26 0.0000 0.605774 16.4840 + 27 0.0000 0.625817 17.0293 + 28 0.0000 0.636197 17.3118 + 29 0.0000 0.666977 18.1494 + 30 0.0000 0.698822 19.0159 + 31 0.0000 0.790283 21.5047 + 32 0.0000 0.790299 21.5051 + 33 0.0000 0.801476 21.8093 + 34 0.0000 0.802904 21.8481 + 35 0.0000 0.813920 22.1479 + 36 0.0000 0.839414 22.8416 + 37 0.0000 0.852608 23.2006 + 38 0.0000 0.896543 24.3962 + 39 0.0000 0.951748 25.8984 + 40 0.0000 1.041746 28.3474 + 41 0.0000 1.079335 29.3702 + 42 0.0000 1.099526 29.9196 + 43 0.0000 1.112562 30.2744 + 44 0.0000 1.112578 30.2748 + 45 0.0000 1.142716 31.0949 + 46 0.0000 1.176526 32.0149 + 47 0.0000 1.356837 36.9214 + 48 0.0000 1.404048 38.2061 + 49 0.0000 1.428250 38.8647 + 50 0.0000 1.469884 39.9976 + 51 0.0000 1.507431 41.0193 + 52 0.0000 1.541714 41.9522 + 53 0.0000 1.549200 42.1559 + 54 0.0000 1.580113 42.9971 + 55 0.0000 1.679747 45.7082 + 56 0.0000 1.713759 46.6337 + 57 0.0000 1.730245 47.0824 + 58 0.0000 1.802755 49.0555 + 59 0.0000 1.854511 50.4638 + 60 0.0000 1.992524 54.2193 + 61 0.0000 2.081883 56.6509 + 62 0.0000 2.344411 63.7947 + 63 0.0000 2.349020 63.9201 + 64 0.0000 2.509978 68.3000 + 65 0.0000 2.567941 69.8772 + 66 0.0000 2.656242 72.2800 + 67 0.0000 2.731114 74.3174 + 68 0.0000 2.731143 74.3182 + 69 0.0000 2.732014 74.3419 + 70 0.0000 2.794092 76.0311 + 71 0.0000 2.797583 76.1261 + 72 0.0000 2.840219 77.2863 + 73 0.0000 2.840219 77.2863 + 74 0.0000 3.037016 82.6414 + 75 0.0000 3.038347 82.6776 + 76 0.0000 3.178175 86.4825 + 77 0.0000 3.181184 86.5644 + 78 0.0000 3.229912 87.8904 + 79 0.0000 3.232571 87.9627 + 80 0.0000 3.244683 88.2923 + 81 0.0000 3.244683 88.2923 + 82 0.0000 3.246183 88.3331 + 83 0.0000 3.253649 88.5363 + 84 0.0000 3.253649 88.5363 + 85 0.0000 3.269010 88.9543 + 86 0.0000 3.282577 89.3235 + 87 0.0000 3.317407 90.2712 + 88 0.0000 3.317408 90.2712 + 89 0.0000 3.437104 93.5284 + 90 0.0000 3.479519 94.6825 + 91 0.0000 3.480207 94.7012 + 92 0.0000 3.489660 94.9585 + 93 0.0000 3.491846 95.0180 + 94 0.0000 3.491896 95.0193 + 95 0.0000 3.534355 96.1747 + 96 0.0000 3.631869 98.8282 + 97 0.0000 3.673855 99.9707 + 98 0.0000 3.750588 102.0587 + 99 0.0000 3.757818 102.2554 + 100 0.0000 3.774622 102.7127 + 101 0.0000 3.892959 105.9328 + 102 0.0000 3.924901 106.8020 + 103 0.0000 3.925169 106.8093 + 104 0.0000 3.970911 108.0540 + 105 0.0000 4.065179 110.6191 + 106 0.0000 4.110381 111.8491 + 107 0.0000 4.140331 112.6641 + 108 0.0000 4.168379 113.4274 + 109 0.0000 4.194148 114.1286 + 110 0.0000 4.246044 115.5407 + 111 0.0000 4.322812 117.6297 + 112 0.0000 4.338532 118.0575 + 113 0.0000 4.353837 118.4739 + 114 0.0000 4.469524 121.6219 + 115 0.0000 4.516633 122.9038 + 116 0.0000 4.523723 123.0968 + 117 0.0000 4.524702 123.1234 + 118 0.0000 4.613361 125.5359 + 119 0.0000 4.640787 126.2822 + 120 0.0000 4.855817 132.1335 + 121 0.0000 4.904662 133.4626 + 122 0.0000 4.920880 133.9039 + 123 0.0000 4.920908 133.9047 + 124 0.0000 5.000573 136.0725 + 125 0.0000 5.017918 136.5445 + 126 0.0000 5.137205 139.7905 + 127 0.0000 5.386548 146.5754 + 128 0.0000 5.623063 153.0113 + 129 0.0000 5.785169 157.4225 + 130 0.0000 5.809883 158.0949 + 131 0.0000 5.820554 158.3853 + 132 0.0000 5.826675 158.5519 + 133 0.0000 5.860875 159.4825 + 134 0.0000 6.007853 163.4820 + 135 0.0000 6.149216 167.3287 + 136 0.0000 6.212540 169.0518 + 137 0.0000 6.252368 170.1356 + 138 0.0000 6.341606 172.5639 + 139 0.0000 6.353633 172.8911 + 140 0.0000 6.434390 175.0887 + 141 0.0000 6.885369 187.3604 + 142 0.0000 7.151042 194.5897 + 143 0.0000 9.810450 266.9559 + 144 0.0000 11.781701 320.5964 + 145 0.0000 16.768778 456.3017 + + SPIN DOWN ORBITALS + NO OCC E(Eh) E(eV) + 0 1.0000 -15.577638 -423.8891 + 1 1.0000 -11.222709 -305.3854 + 2 1.0000 -11.218993 -305.2843 + 3 1.0000 -1.057836 -28.7852 + 4 1.0000 -1.006555 -27.3897 + 5 1.0000 -0.745323 -20.2813 + 6 1.0000 -0.658091 -17.9076 + 7 1.0000 -0.635505 -17.2930 + 8 1.0000 -0.480614 -13.0782 + 9 1.0000 -0.388623 -10.5750 + 10 1.0000 -0.388577 -10.5737 + 11 0.0000 0.106290 2.8923 + 12 0.0000 0.135423 3.6851 + 13 0.0000 0.168824 4.5939 + 14 0.0000 0.191350 5.2069 + 15 0.0000 0.195501 5.3199 + 16 0.0000 0.203263 5.5311 + 17 0.0000 0.262379 7.1397 + 18 0.0000 0.347427 9.4540 + 19 0.0000 0.412727 11.2309 + 20 0.0000 0.427418 11.6306 + 21 0.0000 0.450627 12.2622 + 22 0.0000 0.479434 13.0461 + 23 0.0000 0.554931 15.1004 + 24 0.0000 0.575004 15.6467 + 25 0.0000 0.585595 15.9349 + 26 0.0000 0.606304 16.4984 + 27 0.0000 0.647536 17.6203 + 28 0.0000 0.678679 18.4678 + 29 0.0000 0.710799 19.3418 + 30 0.0000 0.733484 19.9591 + 31 0.0000 0.790282 21.5047 + 32 0.0000 0.790297 21.5051 + 33 0.0000 0.807821 21.9819 + 34 0.0000 0.828537 22.5456 + 35 0.0000 0.832602 22.6562 + 36 0.0000 0.840576 22.8732 + 37 0.0000 0.864076 23.5127 + 38 0.0000 0.926801 25.2195 + 39 0.0000 0.960514 26.1369 + 40 0.0000 1.044416 28.4200 + 41 0.0000 1.079001 29.3611 + 42 0.0000 1.100307 29.9409 + 43 0.0000 1.112542 30.2738 + 44 0.0000 1.112559 30.2743 + 45 0.0000 1.143630 31.1197 + 46 0.0000 1.175236 31.9798 + 47 0.0000 1.366520 37.1849 + 48 0.0000 1.410810 38.3901 + 49 0.0000 1.476152 40.1681 + 50 0.0000 1.477312 40.1997 + 51 0.0000 1.507667 41.0257 + 52 0.0000 1.580648 43.0116 + 53 0.0000 1.584484 43.1160 + 54 0.0000 1.602779 43.6138 + 55 0.0000 1.681527 45.7567 + 56 0.0000 1.716866 46.7183 + 57 0.0000 1.737137 47.2699 + 58 0.0000 1.808684 49.2168 + 59 0.0000 1.882541 51.2265 + 60 0.0000 2.005800 54.5806 + 61 0.0000 2.083124 56.6847 + 62 0.0000 2.344493 63.7969 + 63 0.0000 2.349097 63.9222 + 64 0.0000 2.508951 68.2720 + 65 0.0000 2.568174 69.8836 + 66 0.0000 2.663705 72.4831 + 67 0.0000 2.731117 74.3175 + 68 0.0000 2.731134 74.3179 + 69 0.0000 2.732492 74.3549 + 70 0.0000 2.794166 76.0331 + 71 0.0000 2.797723 76.1299 + 72 0.0000 2.840202 77.2858 + 73 0.0000 2.840202 77.2858 + 74 0.0000 3.037026 82.6417 + 75 0.0000 3.038288 82.6760 + 76 0.0000 3.181478 86.5724 + 77 0.0000 3.230924 87.9179 + 78 0.0000 3.232525 87.9615 + 79 0.0000 3.244654 88.2915 + 80 0.0000 3.244654 88.2915 + 81 0.0000 3.253624 88.5356 + 82 0.0000 3.253624 88.5356 + 83 0.0000 3.256026 88.6010 + 84 0.0000 3.274054 89.0915 + 85 0.0000 3.283984 89.3617 + 86 0.0000 3.295112 89.6646 + 87 0.0000 3.317357 90.2699 + 88 0.0000 3.317358 90.2699 + 89 0.0000 3.455480 94.0284 + 90 0.0000 3.481517 94.7369 + 91 0.0000 3.487057 94.8876 + 92 0.0000 3.490412 94.9789 + 93 0.0000 3.491831 95.0175 + 94 0.0000 3.491973 95.0214 + 95 0.0000 3.539918 96.3261 + 96 0.0000 3.645254 99.1924 + 97 0.0000 3.673518 99.9615 + 98 0.0000 3.757611 102.2498 + 99 0.0000 3.782960 102.9396 + 100 0.0000 3.796293 103.3024 + 101 0.0000 3.893066 105.9357 + 102 0.0000 3.924976 106.8040 + 103 0.0000 3.925171 106.8093 + 104 0.0000 3.979439 108.2860 + 105 0.0000 4.070594 110.7665 + 106 0.0000 4.117505 112.0430 + 107 0.0000 4.151610 112.9711 + 108 0.0000 4.177070 113.6639 + 109 0.0000 4.197362 114.2160 + 110 0.0000 4.258406 115.8771 + 111 0.0000 4.323872 117.6585 + 112 0.0000 4.341467 118.1373 + 113 0.0000 4.382466 119.2529 + 114 0.0000 4.479388 121.8903 + 115 0.0000 4.523588 123.0931 + 116 0.0000 4.523713 123.0965 + 117 0.0000 4.565769 124.2409 + 118 0.0000 4.626659 125.8978 + 119 0.0000 4.655117 126.6722 + 120 0.0000 4.889953 133.0624 + 121 0.0000 4.905980 133.4985 + 122 0.0000 4.920872 133.9037 + 123 0.0000 4.924009 133.9891 + 124 0.0000 5.063918 137.7962 + 125 0.0000 5.086023 138.3977 + 126 0.0000 5.145901 140.0271 + 127 0.0000 5.400334 146.9506 + 128 0.0000 5.654722 153.8728 + 129 0.0000 5.796581 157.7330 + 130 0.0000 5.816651 158.2791 + 131 0.0000 5.821246 158.4041 + 132 0.0000 5.852592 159.2571 + 133 0.0000 5.877377 159.9316 + 134 0.0000 6.039268 164.3368 + 135 0.0000 6.151385 167.3877 + 136 0.0000 6.220057 169.2564 + 137 0.0000 6.258139 170.2926 + 138 0.0000 6.341618 172.5642 + 139 0.0000 6.354506 172.9149 + 140 0.0000 6.434449 175.0903 + 141 0.0000 6.885503 187.3641 + 142 0.0000 7.161008 194.8609 + 143 0.0000 9.810617 266.9605 + 144 0.0000 11.804622 321.2201 + 145 0.0000 16.768766 456.3013 + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +-------------------------------------------- +MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS +-------------------------------------------- + 0 C : -0.173908 -0.003559 + 1 C : -0.263568 0.003397 + 2 H : 0.191215 -0.000289 + 3 N : -0.289598 1.116475 + 4 H : 0.162966 -0.052766 + 5 H : 0.162919 -0.052801 + 6 H : 0.209974 -0.010456 +Sum of atomic charges : 0.0000000 +Sum of atomic spin populations: 1.0000000 + +----------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +----------------------------------------------------- +CHARGE + 0 C s : 3.339170 s : 3.339170 + pz : 0.930388 p : 2.767149 + px : 0.914197 + py : 0.922564 + dz2 : 0.010242 d : 0.059856 + dxz : 0.012095 + dyz : 0.010483 + dx2y2 : 0.013348 + dxy : 0.013688 + f0 : 0.000288 f : 0.007733 + f+1 : 0.001507 + f-1 : 0.001194 + f+2 : 0.001502 + f-2 : 0.000759 + f+3 : 0.001409 + f-3 : 0.001074 + 1 C s : 3.343323 s : 3.343323 + pz : 0.960498 p : 2.851381 + px : 0.940147 + py : 0.950736 + dz2 : 0.010095 d : 0.061194 + dxz : 0.012664 + dyz : 0.010904 + dx2y2 : 0.012995 + dxy : 0.014535 + f0 : 0.000291 f : 0.007670 + f+1 : 0.001489 + f-1 : 0.001179 + f+2 : 0.001483 + f-2 : 0.000768 + f+3 : 0.001393 + f-3 : 0.001066 + 2 H s : 0.782364 s : 0.782364 + pz : 0.008413 p : 0.025192 + px : 0.008386 + py : 0.008393 + dz2 : 0.000097 d : 0.001229 + dxz : 0.000329 + dyz : 0.000268 + dx2y2 : 0.000114 + dxy : 0.000421 + 3 N s : 3.728951 s : 3.728951 + pz : 1.182941 p : 3.533702 + px : 1.188689 + py : 1.162073 + dz2 : 0.010528 d : 0.026265 + dxz : 0.003582 + dyz : 0.001854 + dx2y2 : 0.001058 + dxy : 0.009243 + f0 : 0.000414 f : 0.000680 + f+1 : 0.000003 + f-1 : -0.000012 + f+2 : 0.000010 + f-2 : 0.000134 + f+3 : 0.000087 + f-3 : 0.000045 + 4 H s : 0.780365 s : 0.780365 + pz : 0.018940 p : 0.052372 + px : 0.016856 + py : 0.016576 + dz2 : 0.000955 d : 0.004296 + dxz : 0.000568 + dyz : 0.000726 + dx2y2 : 0.000797 + dxy : 0.001251 + 5 H s : 0.780403 s : 0.780403 + pz : 0.019528 p : 0.052378 + px : 0.016612 + py : 0.016237 + dz2 : 0.001592 d : 0.004301 + dxz : 0.001372 + dyz : 0.001261 + dx2y2 : 0.000047 + dxy : 0.000029 + 6 H s : 0.767430 s : 0.767430 + pz : 0.007002 p : 0.021443 + px : 0.007285 + py : 0.007156 + dz2 : 0.000069 d : 0.001154 + dxz : 0.000323 + dyz : 0.000260 + dx2y2 : 0.000078 + dxy : 0.000424 + +SPIN + 0 C s : 0.000280 s : 0.000280 + pz : -0.001505 p : -0.004355 + px : -0.001337 + py : -0.001512 + dz2 : 0.000039 d : 0.000516 + dxz : 0.000123 + dyz : 0.000108 + dx2y2 : 0.000092 + dxy : 0.000154 + f0 : -0.000002 f : -0.000001 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000002 + f-2 : -0.000005 + f+3 : 0.000001 + f-3 : -0.000000 + 1 C s : -0.000138 s : -0.000138 + pz : 0.001340 p : 0.003828 + px : 0.001137 + py : 0.001351 + dz2 : -0.000022 d : -0.000277 + dxz : -0.000073 + dyz : -0.000059 + dx2y2 : -0.000028 + dxy : -0.000096 + f0 : -0.000001 f : -0.000015 + f+1 : -0.000003 + f-1 : -0.000002 + f+2 : -0.000003 + f-2 : -0.000002 + f+3 : -0.000003 + f-3 : -0.000002 + 2 H s : -0.000329 s : -0.000329 + pz : 0.000014 p : 0.000036 + px : 0.000009 + py : 0.000013 + dz2 : 0.000001 d : 0.000004 + dxz : 0.000001 + dyz : 0.000001 + dx2y2 : 0.000001 + dxy : 0.000001 + 3 N s : 0.060535 s : 0.060535 + pz : 0.057589 p : 1.056948 + px : 0.509361 + py : 0.489998 + dz2 : -0.000842 d : -0.000227 + dxz : 0.000329 + dyz : -0.000029 + dx2y2 : 0.000969 + dxy : -0.000654 + f0 : -0.000249 f : -0.000780 + f+1 : -0.000065 + f-1 : 0.000010 + f+2 : -0.000005 + f-2 : -0.000130 + f+3 : -0.000208 + f-3 : -0.000133 + 4 H s : -0.062240 s : -0.062240 + pz : -0.002363 p : 0.008559 + px : 0.005480 + py : 0.005441 + dz2 : 0.000022 d : 0.000915 + dxz : 0.000136 + dyz : 0.000008 + dx2y2 : 0.000779 + dxy : -0.000030 + 5 H s : -0.062325 s : -0.062325 + pz : 0.000591 p : 0.008607 + px : 0.004272 + py : 0.003744 + dz2 : 0.000124 d : 0.000917 + dxz : 0.000393 + dyz : 0.000364 + dx2y2 : 0.000024 + dxy : 0.000012 + 6 H s : -0.009745 s : -0.009745 + pz : -0.000163 p : -0.000715 + px : -0.000298 + py : -0.000254 + dz2 : 0.000000 d : 0.000005 + dxz : 0.000001 + dyz : 0.000001 + dx2y2 : 0.000002 + dxy : 0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +------------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS +------------------------------------------- + 0 C : 0.056103 -0.004210 + 1 C : 0.031516 0.002525 + 2 H : -0.059926 0.000179 + 3 N : 0.304916 0.915737 + 4 H : -0.127351 0.045615 + 5 H : -0.127401 0.045633 + 6 H : -0.077856 -0.005478 + +---------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS +---------------------------------------------------- +CHARGE + 0 C s : 2.831418 s : 2.831418 + pz : 0.947017 p : 2.906003 + px : 0.990603 + py : 0.968383 + dz2 : 0.030672 d : 0.177642 + dxz : 0.035760 + dyz : 0.031012 + dx2y2 : 0.039766 + dxy : 0.040432 + f0 : 0.003171 f : 0.028835 + f+1 : 0.003101 + f-1 : 0.002456 + f+2 : 0.003073 + f-2 : 0.008514 + f+3 : 0.003970 + f-3 : 0.004549 + 1 C s : 2.823842 s : 2.823842 + pz : 0.961567 p : 2.942132 + px : 1.000024 + py : 0.980541 + dz2 : 0.028897 d : 0.174020 + dxz : 0.035868 + dyz : 0.030916 + dx2y2 : 0.037298 + dxy : 0.041041 + f0 : 0.003242 f : 0.028490 + f+1 : 0.002937 + f-1 : 0.002326 + f+2 : 0.002904 + f-2 : 0.008705 + f+3 : 0.003854 + f-3 : 0.004523 + 2 H s : 0.863383 s : 0.863383 + pz : 0.052549 p : 0.169645 + px : 0.060592 + py : 0.056503 + dz2 : 0.004525 d : 0.026898 + dxz : 0.005500 + dyz : 0.004748 + dx2y2 : 0.005857 + dxy : 0.006268 + 3 N s : 3.152234 s : 3.152234 + pz : 1.222356 p : 3.478253 + px : 1.137325 + py : 1.118572 + dz2 : 0.028642 d : 0.059071 + dxz : 0.008371 + dyz : 0.006553 + dx2y2 : 0.000438 + dxy : 0.015067 + f0 : 0.001857 f : 0.005526 + f+1 : 0.001037 + f-1 : 0.000523 + f+2 : 0.000034 + f-2 : 0.001007 + f+3 : 0.000616 + f-3 : 0.000452 + 4 H s : 0.802440 s : 0.802440 + pz : 0.070034 p : 0.268675 + px : 0.097440 + py : 0.101201 + dz2 : 0.011358 d : 0.056236 + dxz : 0.007862 + dyz : 0.009762 + dx2y2 : 0.012974 + dxy : 0.014281 + 5 H s : 0.802477 s : 0.802477 + pz : 0.131014 p : 0.268684 + px : 0.071987 + py : 0.065682 + dz2 : 0.018360 d : 0.056241 + dxz : 0.018765 + dyz : 0.018061 + dx2y2 : 0.000594 + dxy : 0.000462 + 6 H s : 0.858296 s : 0.858296 + pz : 0.057482 p : 0.193449 + px : 0.071487 + py : 0.064479 + dz2 : 0.004263 d : 0.026111 + dxz : 0.005426 + dyz : 0.004670 + dx2y2 : 0.005510 + dxy : 0.006243 + +SPIN + 0 C s : -0.000672 s : -0.000672 + pz : -0.001314 p : -0.004052 + px : -0.001360 + py : -0.001377 + dz2 : 0.000102 d : 0.000431 + dxz : 0.000050 + dyz : 0.000056 + dx2y2 : 0.000189 + dxy : 0.000034 + f0 : 0.000003 f : 0.000083 + f+1 : 0.000015 + f-1 : 0.000012 + f+2 : 0.000017 + f-2 : 0.000009 + f+3 : 0.000016 + f-3 : 0.000012 + 1 C s : 0.000089 s : 0.000089 + pz : 0.001010 p : 0.003010 + px : 0.000941 + py : 0.001059 + dz2 : -0.000096 d : -0.000498 + dxz : -0.000086 + dyz : -0.000079 + dx2y2 : -0.000145 + dxy : -0.000091 + f0 : -0.000002 f : -0.000075 + f+1 : -0.000015 + f-1 : -0.000012 + f+2 : -0.000017 + f-2 : -0.000005 + f+3 : -0.000015 + f-3 : -0.000011 + 2 H s : -0.000153 s : -0.000153 + pz : 0.000090 p : 0.000279 + px : 0.000092 + py : 0.000097 + dz2 : 0.000013 d : 0.000053 + dxz : 0.000007 + dyz : 0.000007 + dx2y2 : 0.000020 + dxy : 0.000005 + 3 N s : 0.021969 s : 0.021969 + pz : 0.033124 p : 0.897922 + px : 0.441035 + py : 0.423763 + dz2 : -0.001950 d : -0.004142 + dxz : -0.000706 + dyz : -0.000404 + dx2y2 : 0.000157 + dxy : -0.001238 + f0 : -0.000333 f : -0.000011 + f+1 : 0.000050 + f-1 : 0.000190 + f+2 : 0.000013 + f-2 : -0.000035 + f+3 : -0.000027 + f-3 : 0.000132 + 4 H s : -0.031658 s : -0.031658 + pz : 0.001461 p : 0.059858 + px : 0.029297 + py : 0.029101 + dz2 : 0.000818 d : 0.017414 + dxz : 0.002290 + dyz : 0.001049 + dx2y2 : 0.012761 + dxy : 0.000497 + 5 H s : -0.031658 s : -0.031658 + pz : 0.008926 p : 0.059874 + px : 0.026189 + py : 0.024759 + dz2 : 0.001846 d : 0.017417 + dxz : 0.007500 + dyz : 0.007582 + dx2y2 : 0.000321 + dxy : 0.000168 + 6 H s : -0.002069 s : -0.002069 + pz : -0.000887 p : -0.003322 + px : -0.001356 + py : -0.001080 + dz2 : -0.000014 d : -0.000087 + dxz : -0.000023 + dyz : -0.000017 + dx2y2 : -0.000001 + dxy : -0.000031 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1739 6.0000 -0.1739 3.6416 3.6416 0.0000 + 1 C 6.2636 6.0000 -0.2636 3.7810 3.7810 0.0000 + 2 H 0.8088 1.0000 0.1912 0.9629 0.9629 0.0000 + 3 N 7.2896 7.0000 -0.2896 2.9850 2.0141 0.9709 + 4 H 0.8370 1.0000 0.1630 0.9914 0.9873 0.0041 + 5 H 0.8371 1.0000 0.1629 0.9915 0.9874 0.0041 + 6 H 0.7900 1.0000 0.2100 1.0205 1.0203 0.0002 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.8144 B( 0-C , 6-H ) : 0.8713 B( 1-C , 2-H ) : 0.9380 +B( 3-N , 4-H ) : 0.9747 B( 3-N , 5-H ) : 0.9747 B( 3-N , 6-H ) : 0.1182 + + + + ***UHF Natural Orbitals were saved in FREQ.unso*** + + + ***UHF Natural Orbitals were saved in FREQ.uno*** + +QR-MO GENERATION + Dim = 146 + Mult = 2 + NEl = 23 + N(DOMO) = 11 + N(SOMO) = 1 + N(VMO) = 134 + + + ***Quasi-Restricted Orbitals were saved in FREQ.qro*** + +Orbital Energies of Quasi-Restricted MO's + 0( 2) : -15.577615 a.u. -423.888 eV + 1( 2) : -11.222710 a.u. -305.385 eV + 2( 2) : -11.218992 a.u. -305.284 eV + 3( 2) : -1.055086 a.u. -28.710 eV + 4( 2) : -1.006552 a.u. -27.390 eV + 5( 2) : -0.745321 a.u. -20.281 eV + 6( 2) : -0.658086 a.u. -17.907 eV + 7( 2) : -0.634855 a.u. -17.275 eV + 8( 2) : -0.479863 a.u. -13.058 eV + 9( 2) : -0.388623 a.u. -10.575 eV + 10( 2) : -0.388576 a.u. -10.574 eV + 11( 1) : -0.184956 a.u. -5.033 eV alpha= -14.458 beta= 4.392 + 12( 0) : 0.126480 a.u. 3.442 eV + 13( 0) : 0.168738 a.u. 4.592 eV + 14( 0) : 0.190793 a.u. 5.192 eV + 15( 0) : 0.193399 a.u. 5.263 eV + 16( 0) : 0.198237 a.u. 5.394 eV + 17( 0) : 0.260200 a.u. 7.080 eV + 18( 0) : 0.344900 a.u. 9.385 eV + 19( 0) : 0.412244 a.u. 11.218 eV + 20( 0) : 0.428060 a.u. 11.648 eV + 21( 0) : 0.448409 a.u. 12.202 eV + 22( 0) : 0.479748 a.u. 13.055 eV + 23( 0) : 0.550678 a.u. 14.985 eV + 24( 0) : 0.558041 a.u. 15.185 eV + 25( 0) : 0.559754 a.u. 15.232 eV + 26( 0) : 0.605732 a.u. 16.483 eV + 27( 0) : 0.625815 a.u. 17.029 eV + 28( 0) : 0.635992 a.u. 17.306 eV + 29( 0) : 0.666968 a.u. 18.149 eV + 30( 0) : 0.698629 a.u. 19.011 eV + 31( 0) : 0.790283 a.u. 21.505 eV + 32( 0) : 0.790299 a.u. 21.505 eV + 33( 0) : 0.801476 a.u. 21.809 eV + 34( 0) : 0.802881 a.u. 21.847 eV + 35( 0) : 0.813920 a.u. 22.148 eV + 36( 0) : 0.839406 a.u. 22.841 eV + 37( 0) : 0.852404 a.u. 23.195 eV + 38( 0) : 0.896543 a.u. 24.396 eV + 39( 0) : 0.951716 a.u. 25.898 eV + 40( 0) : 1.041703 a.u. 28.346 eV + 41( 0) : 1.079331 a.u. 29.370 eV + 42( 0) : 1.099525 a.u. 29.920 eV + 43( 0) : 1.112562 a.u. 30.274 eV + 44( 0) : 1.112578 a.u. 30.275 eV + 45( 0) : 1.142718 a.u. 31.095 eV + 46( 0) : 1.176519 a.u. 32.015 eV + 47( 0) : 1.356703 a.u. 36.918 eV + 48( 0) : 1.404042 a.u. 38.206 eV + 49( 0) : 1.427444 a.u. 38.843 eV + 50( 0) : 1.469884 a.u. 39.998 eV + 51( 0) : 1.507430 a.u. 41.019 eV + 52( 0) : 1.541714 a.u. 41.952 eV + 53( 0) : 1.549200 a.u. 42.156 eV + 54( 0) : 1.580087 a.u. 42.996 eV + 55( 0) : 1.679738 a.u. 45.708 eV + 56( 0) : 1.713758 a.u. 46.634 eV + 57( 0) : 1.730245 a.u. 47.082 eV + 58( 0) : 1.802742 a.u. 49.055 eV + 59( 0) : 1.854457 a.u. 50.462 eV + 60( 0) : 1.992440 a.u. 54.217 eV + 61( 0) : 2.081877 a.u. 56.651 eV + 62( 0) : 2.344410 a.u. 63.795 eV + 63( 0) : 2.349019 a.u. 63.920 eV + 64( 0) : 2.509948 a.u. 68.299 eV + 65( 0) : 2.567938 a.u. 69.877 eV + 66( 0) : 2.656171 a.u. 72.278 eV + 67( 0) : 2.731114 a.u. 74.317 eV + 68( 0) : 2.731143 a.u. 74.318 eV + 69( 0) : 2.732013 a.u. 74.342 eV + 70( 0) : 2.794092 a.u. 76.031 eV + 71( 0) : 2.797582 a.u. 76.126 eV + 72( 0) : 2.840219 a.u. 77.286 eV + 73( 0) : 2.840219 a.u. 77.286 eV + 74( 0) : 3.037016 a.u. 82.641 eV + 75( 0) : 3.038347 a.u. 82.678 eV + 76( 0) : 3.178175 a.u. 86.483 eV + 77( 0) : 3.181184 a.u. 86.564 eV + 78( 0) : 3.229912 a.u. 87.890 eV + 79( 0) : 3.232571 a.u. 87.963 eV + 80( 0) : 3.244684 a.u. 88.292 eV + 81( 0) : 3.244684 a.u. 88.292 eV + 82( 0) : 3.246183 a.u. 88.333 eV + 83( 0) : 3.253649 a.u. 88.536 eV + 84( 0) : 3.253650 a.u. 88.536 eV + 85( 0) : 3.268995 a.u. 88.954 eV + 86( 0) : 3.282575 a.u. 89.323 eV + 87( 0) : 3.317406 a.u. 90.271 eV + 88( 0) : 3.317407 a.u. 90.271 eV + 89( 0) : 3.437104 a.u. 93.528 eV + 90( 0) : 3.479498 a.u. 94.682 eV + 91( 0) : 3.480206 a.u. 94.701 eV + 92( 0) : 3.489659 a.u. 94.958 eV + 93( 0) : 3.491846 a.u. 95.018 eV + 94( 0) : 3.491896 a.u. 95.019 eV + 95( 0) : 3.534345 a.u. 96.174 eV + 96( 0) : 3.631867 a.u. 98.828 eV + 97( 0) : 3.673855 a.u. 99.971 eV + 98( 0) : 3.750589 a.u. 102.059 eV + 99( 0) : 3.757818 a.u. 102.255 eV + 100( 0) : 3.774622 a.u. 102.713 eV + 101( 0) : 3.892957 a.u. 105.933 eV + 102( 0) : 3.924901 a.u. 106.802 eV + 103( 0) : 3.925169 a.u. 106.809 eV + 104( 0) : 3.970873 a.u. 108.053 eV + 105( 0) : 4.065166 a.u. 110.619 eV + 106( 0) : 4.110381 a.u. 111.849 eV + 107( 0) : 4.140331 a.u. 112.664 eV + 108( 0) : 4.168374 a.u. 113.427 eV + 109( 0) : 4.194148 a.u. 114.129 eV + 110( 0) : 4.246036 a.u. 115.541 eV + 111( 0) : 4.322812 a.u. 117.630 eV + 112( 0) : 4.338531 a.u. 118.057 eV + 113( 0) : 4.353811 a.u. 118.473 eV + 114( 0) : 4.469517 a.u. 121.622 eV + 115( 0) : 4.516495 a.u. 122.900 eV + 116( 0) : 4.523723 a.u. 123.097 eV + 117( 0) : 4.524684 a.u. 123.123 eV + 118( 0) : 4.613351 a.u. 125.536 eV + 119( 0) : 4.640769 a.u. 126.282 eV + 120( 0) : 4.855817 a.u. 132.133 eV + 121( 0) : 4.904658 a.u. 133.463 eV + 122( 0) : 4.920880 a.u. 133.904 eV + 123( 0) : 4.920908 a.u. 133.905 eV + 124( 0) : 5.000572 a.u. 136.072 eV + 125( 0) : 5.017917 a.u. 136.544 eV + 126( 0) : 5.137192 a.u. 139.790 eV + 127( 0) : 5.386526 a.u. 146.575 eV + 128( 0) : 5.623008 a.u. 153.010 eV + 129( 0) : 5.785164 a.u. 157.422 eV + 130( 0) : 5.809883 a.u. 158.095 eV + 131( 0) : 5.820554 a.u. 158.385 eV + 132( 0) : 5.826675 a.u. 158.552 eV + 133( 0) : 5.860856 a.u. 159.482 eV + 134( 0) : 6.007852 a.u. 163.482 eV + 135( 0) : 6.149216 a.u. 167.329 eV + 136( 0) : 6.212537 a.u. 169.052 eV + 137( 0) : 6.252367 a.u. 170.136 eV + 138( 0) : 6.341606 a.u. 172.564 eV + 139( 0) : 6.353633 a.u. 172.891 eV + 140( 0) : 6.434390 a.u. 175.089 eV + 141( 0) : 6.885369 a.u. 187.360 eV + 142( 0) : 7.151041 a.u. 194.590 eV + 143( 0) : 9.810450 a.u. 266.956 eV + 144( 0) : 11.781699 a.u. 320.596 eV + 145( 0) : 16.768779 a.u. 456.302 eV +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 3 sec + +Total time .... 3.000 sec +Sum of individual times .... 2.767 sec ( 92.2%) + +Fock matrix formation .... 2.236 sec ( 74.5%) +Diagonalization .... 0.205 sec ( 6.8%) +Density matrix formation .... 0.007 sec ( 0.2%) +Population analysis .... 0.057 sec ( 1.9%) +Initial guess .... 0.059 sec ( 2.0%) +Orbital Transformation .... 0.000 sec ( 0.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 0.169 sec ( 5.6%) + +Maximum memory used throughout the entire SCF-calculation: 227.4 MB + + + ************************************************************ + * Program running with 18 parallel MPI-processes * + * working on a common directory * + ************************************************************ + + +------------------------------------------------------------------------------- + ORCA-MATRIX DRIVEN CI +------------------------------------------------------------------------------- + +-------------------------------- +AUTOMATIC CHOICE OF INCORE LEVEL +-------------------------------- + +Memory available ... 4666.00 MB +Memory needed for S+T ... 18.49 MB +Memory needed for J+K ... 37.08 MB +Memory needed for DIIS ... 258.92 MB +Memory needed for 3-ext ... 165.21 MB +Memory needed for 4-ext ... 1239.11 MB +Memory needed for triples ... 91.79 MB + -> Final InCoreLevel ... 5 + -> check shows that triples correction can be computed + + +Wavefunction type +----------------- +Correlation treatment ... CCSD +Single excitations ... ON +Orbital optimization ... OFF +Calculation of Z vector ... OFF +Calculation of Brueckner orbitals ... OFF +Perturbative triple excitations ... ON +Calculation of F12 correction ... OFF +Frozen core treatment ... chemical core (6 el) +Reference Wavefunction ... UHF + Alpha-MOs occ : 3 ... 11 ( 9 MO's/ 9 electrons) + Beta-MOs occ : 3 ... 10 ( 8 MO's/ 8 electrons) + Alpha-MOs virt : 12 ... 145 (134 MO's ) + Beta-MOs virt : 11 ... 145 (135 MO's ) + Quasi restricted orbitals will be used (this is similar to a ROHF determinant) +Number of AO's ... 146 +Number of electrons ... 23 +Number of correlated electrons ... 17 + +Algorithmic settings +-------------------- +Integral transformation ... AO direct full transformation +K(C) Formation ... FULL-MO TRAFO +Maximum number of iterations ... 50 +Convergence tolerance (max. residuum) ... 1.000e-05 +Level shift for amplitude update ... 2.000e-01 +Maximum number of DIIS vectors ... 7 +DIIS turned on at iteration ... 0 +Damping before turning on DIIS ... 0.500 +Damping after turning on DIIS ... 0.000 +Pair specific amplitude update ... OFF +Natural orbital iterations ... OFF +Perturbative natural orbital generation ... OFF +Printlevel ... 2 + +Memory handling: +---------------- +Maximum memory for working arrays ... 4666 MB +Data storage in matrix containers ... UNCOMPRESSED +Data type for integral storage ... DOUBLE +In-Core Storage of quantities: + Amplitudes+Sigma Vector ... YES + J+K operators ... YES + DIIS vectors ... YES + 3-external integrals ... YES + 4-external integrals ... YES + + +Initializing the integral package ... done +Re-Reading QRO orbitals for the actual calculation + ... duplicating orbitals and energies + ... adjusting occupation numbers +Warning: reference - re-canonicalizations have been set to INT 1 VIRT 1 + +-------------------------- +UNRESTRICTED FOCK OPERATOR +-------------------------- + +Restoring SHARK [2] ... ok +Recanonicalizing the internal orbitals +Recanonicalizing the virtual orbitals +Time needed for Fock operator ... 0.248 sec +Reference energy ... -132.433551913 +Warning: for UHF the TrafoType has to be JK +Warning: for UHF the K(C)-option but must be AOX + +------------------------------- +PARTIAL EXCHANGE TRANSFORMATION +------------------------------- + +Transformation type ... two-operators +Generation of integrals (i,mue|j,nue) ... ON +Generation of integrals (mue,kappa|nue,tau)... ON +Generation of integrals (i,mue|a,nue) ... ON +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 ( 3- 11) +Number of internal beta-MOs ... 8 ( 3- 10) +Number of external alpha-MOs ... 134 ( 12- 145) +Number of external beta-MOs ... 135 ( 11- 145) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 28691 +Number Format for Storage ... Double (8 Byte) +Integral package used ... LIBINT + +Starting integral evaluation: + ... done with AO integral generation +Closing buffer AOK[aa] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ab] ( 0.01 GB; CompressionRatio= 0.98) +Closing buffer AOK[ba] ( 0.01 GB; CompressionRatio= 0.98) +Collecting buffer AOK +Closing buffer IAAO1[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO1[ba] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[aa] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[bb] ( 0.09 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ab] ( 0.10 GB; CompressionRatio= 1.00) +Closing buffer IAAO2[ba] ( 0.09 GB; CompressionRatio= 1.00) +Collecting buffer IAAO +Closing buffer PRQS ( 1.70 GB; CompressionRatio= 1.00) +Collecting buffer PRQS +Number of alpha/alpha MO pairs in trafo ... 45 +Number of beta /beta MO pairs in trafo ... 36 +Number of alpha/ beta MO pairs in trafo ... 72 +------------------------ +SORTING OF (i,mue|j,nue) +------------------------ + +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[aa] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[bb] ( 0.01 GB; CompressionRatio= 1.00) +Collecting buffer KAO +SORTING OF ALPHA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer KAO[ab] ( 0.01 GB; CompressionRatio= 0.999929635276) +Collecting buffer KAO[ab] +------------------------ +SORTING OF (i,mue|a,nue) +------------------------ + +Number of alpha/alpha (i,a) pairs in trafo ... 1206 +Number of beta /beta (i,a) pairs in trafo ... 1080 +Number of alpha/ beta (i,a) pairs in trafo ... 1215 +Number of beta /alpha (i,a) pairs in trafo ... 1072 +Setting up the alpha/alpha list ... done +Setting up the beta /beta list ... done +Setting up the alpha/beta list ... done +Setting up the beta /alpha list ... done + ... Now sorting (i,mue|a,nue)integrals + ... Integrals (i,b|a,c) will be made on the fly +SORTING OF ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[aa] 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA /BETA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[bb]( 0.15 GB; CompressionRatio= 1.00) +SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=68) +IBATCH = 1 of 1 +Closing buffer IPAQ[ab]( 0.16 GB; CompressionRatio= 1.00) +SORTING OF BETA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer IPAQ[ba]( 0.14 GB; CompressionRatio= 1.00) +N(AO-Batches) Done ... 131534 +N(AO-Batches) Skipped ... 0 +N(IJ)-pairs Skipped ... 0 +TOTAL TIME for half transformation ... 10.965 sec +AO-integral generation ... 0.310 sec +Half transformation ... 1.572 sec +K-integral sorting ... 3.298 sec + +------------------------------ +PARTIAL COULOMB TRANSFORMATION +------------------------------ + +Transformation type ... two-operators +Dimension of the basis ... 146 +Number of internal alpha-MOs ... 9 (3-11) +Number of internal beta-MOs ... 8 (3-10) +Pair cutoff ... 0.000e+00 Eh +Number of AO pairs included in the trafo ... 10731 +Total Number of distinct AO pairs ... 10731 +Memory devoted for trafo ... 4666.0 MB +Max. Number of MO pairs treated together ... 56992 +Max. Number of MOs treated per batch ... 390 +Number Format for Storage ... Double (8 Byte) +AO-integral source ... DIRECT +Integral package used ... LIBINT + +Starting integral evaluation: +: 366748 b 0 skpd 0.047 s ( 0.000 ms/b) +: 485908 b 0 skpd 0.047 s ( 0.000 ms/b) +: 280688 b 0 skpd 0.048 s ( 0.000 ms/b) +: 87384 b 0 skpd 0.034 s ( 0.000 ms/b) +: 176092 b 0 skpd 0.032 s ( 0.000 ms/b) +: 194628 b 0 skpd 0.052 s ( 0.000 ms/b) +: 59580 b 0 skpd 0.025 s ( 0.000 ms/b) +: 60904 b 0 skpd 0.026 s ( 0.000 ms/b) +: 33100 b 0 skpd 0.029 s ( 0.001 ms/b) +: 7944 b 0 skpd 0.024 s ( 0.003 ms/b) +Closing buffer AOJ[aa] ( 0.00 GB; CompressionRatio= 0.97) +Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.96) +Collecting buffer AOJ + ... done with AO integral generation +Number of Alpha-MO pairs included ... 45 +Number of Beta-MO pairs included ... 36 + ... Now sorting integrals +SORTING ALPHA/ALPHA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[aa] ( 0.00 GB; CompressionRatio= 1.00) +SORTING BETA/BETA PAIRS +IBATCH = 1 of 1 +Closing buffer JAO[bb] ( 0.00 GB; CompressionRatio= 1.00) +Collecting buffer JAO +TOTAL TIME for half transformation ... 0.479 sec +AO-integral generation ... 0.304 sec +Half transformation ... 0.062 sec +J-integral sorting ... 0.094 sec + +-------------------------- SECOND HALF TRANSFORMATION ------------------------- +Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 0.084 sec) +Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 0.135 sec) + + +----------------------- +SPIN UNRESTRICTED GUESS +----------------------- + +UHF-GUESS: QRO flag is detected +Spin-components of the MP2 energy: +EMP2(aa)= -0.064401834 +EMP2(bb)= -0.048641567 +EMP2(ab)= -0.386138080 +EMP2(a) = -0.001622097 +EMP2(b) = -0.001582658 + +Initial guess performed in 0.044 sec +E(0) ... -132.433551913 +E(MP2) ... -0.502386236 +Initial E(tot) ... -132.935938149 + ... 0.170751279 +Number of pairs included ... 136 + +------------------------------------------------ + UHF COUPLED CLUSTER ITERATIONS +------------------------------------------------ + +Number of amplitudes to be optimized ... 1881967 + +Iter E(tot) E(Corr) Delta-E Residual Time **1/2 + 0 -132.935985662 -0.502433749 -0.000047513 0.021998805 2.94 0.027474249 + *** Turning on DIIS *** + 1 -132.946689635 -0.513137722 -0.010703973 0.008111421 2.76 0.045445580 + 2 -132.959919358 -0.526367446 -0.013229723 0.003950200 2.84 0.050533466 + 3 -132.963286590 -0.529734678 -0.003367232 0.002029064 2.81 0.055106149 + 4 -132.964222935 -0.530671022 -0.000936345 0.000599381 2.81 0.056749699 + 5 -132.964357200 -0.530805288 -0.000134266 0.000247263 2.83 0.057043734 + 6 -132.964383220 -0.530831308 -0.000026020 0.000099468 2.86 0.057027354 + 7 -132.964384752 -0.530832839 -0.000001531 0.000049410 2.86 0.056990558 + 8 -132.964383894 -0.530831982 0.000000857 0.000026340 2.87 0.056973165 + 9 -132.964383521 -0.530831609 0.000000373 0.000012385 2.90 0.056966842 + 10 -132.964383431 -0.530831519 0.000000090 0.000004717 2.88 0.056965590 + --- The Coupled-Cluster iterations have converged --- + +---------------------- +COUPLED CLUSTER ENERGY +---------------------- + +E(0) ... -132.433551913 +E(CORR) ... -0.530831519 +E(TOT) ... -132.964383431 +Singles norm **1/2 ... 0.056965590 ( 0.031206839, 0.025758751) +T1 diagnostic ... 0.013816185 + +------------------ +LARGEST AMPLITUDES +------------------ + 11a-> 15a 10b-> 15b 0.083704 + 10a-> 14a 9b-> 14b 0.074956 + 11a-> 15a 9b-> 14b 0.050318 + 10a-> 14a 10b-> 15b 0.048294 + 11a-> 15a 10b-> 25b 0.046286 + 10a-> 26a 9b-> 14b 0.040131 + 10a-> 14a 9b-> 26b 0.038499 + 11a-> 25a 10b-> 15b 0.037271 + 10b-> 15b 9b-> 14b 0.031172 + 10b-> 14b 9b-> 15b 0.031172 + 11a-> 14a 10a-> 15a 0.030158 + 11a-> 15a 10a-> 14a 0.030158 + 10a-> 16a 9b-> 14b 0.028877 + 11a-> 27a 10b-> 15b 0.028736 + 10a-> 14a 10b-> 25b 0.026946 + 11a-> 21a 10b-> 21b 0.026532 + +---------------------- +UHF TRIPLES CORRECTION (Algorithm 1) +---------------------- + +Multiplier for the singles contribution ... 1.000000000 + +SPIN-CASE Alpha-Alpha-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Alpha-Alpha-Beta: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +SPIN-CASE Beta-Beta-Alpha: +10% done +20% done +30% done +40% done +50% done +60% done +70% done +80% done +90% done + + +Triples Correction (T) ... -0.022599360 + alpha-alpha-alpha ... -0.000526278 ( 2.3%) + alpha-alpha-beta ... -0.011556334 ( 51.1%) + alpha-beta -beta ... -0.010148827 ( 44.9%) + beta -beta -beta ... -0.000367921 ( 1.6%) +Scaling of triples based on CCSD energies (Peterson et al. Molecular Physics 113, 1551 (2015)) +E(T*) = f*E(T) where f = E(F12-CCSD)/E(CCSD) +f = CCSD (with F12)/ CCSD (without F12) ... 1.000000000 +Scaled triples correction (T) ... -0.022599360 + +Final correlation energy ... -0.553430879 +E(CCSD) ... -132.964383431 +E(CCSD(T)) ... -132.986982792 + + + + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + ! Warning: Densities are linearized densities ! + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + +NORM = 1.204293523 sqrt= 1.097403081 +W(HF) = 0.830362350 +------------------------------------------------------------------------------ + ORCA POPULATION ANALYSIS +------------------------------------------------------------------------------ +Input electron density ... FREQ.mdcip +Input spin density ... FREQ.mdcir +BaseName (.gbw .S,...) ... FREQ + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +------------------------------------------ +MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES +------------------------------------------ + 0 C : -0.165001 0.001915 + 1 C : -0.245197 -0.000697 + 2 H : 0.183943 -0.000093 + 3 N : -0.290563 1.067092 + 4 H : 0.169965 -0.028666 + 5 H : 0.169941 -0.028705 + 6 H : 0.176912 -0.010846 +Sum of atomic charges : 0.0000000 +Sum of atomic spin densities: 1.0000000 + +--------------------------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +--------------------------------------------------- +CHARGE + 0 C s : 3.350623 s : 3.350623 + pz : 0.923479 p : 2.734847 + px : 0.899474 + py : 0.911894 + dz2 : 0.010871 d : 0.068994 + dxz : 0.015044 + dyz : 0.013472 + dx2y2 : 0.012568 + dxy : 0.017040 + f0 : 0.000773 f : 0.010537 + f+1 : 0.001845 + f-1 : 0.001548 + f+2 : 0.001846 + f-2 : 0.001214 + f+3 : 0.001800 + f-3 : 0.001511 + 1 C s : 3.349697 s : 3.349697 + pz : 0.950397 p : 2.813159 + px : 0.924789 + py : 0.937973 + dz2 : 0.010890 d : 0.071795 + dxz : 0.016004 + dyz : 0.014217 + dx2y2 : 0.012302 + dxy : 0.018383 + f0 : 0.000782 f : 0.010547 + f+1 : 0.001840 + f-1 : 0.001545 + f+2 : 0.001840 + f-2 : 0.001230 + f+3 : 0.001796 + f-3 : 0.001513 + 2 H s : 0.786416 s : 0.786416 + pz : 0.009663 p : 0.027590 + px : 0.008734 + py : 0.009193 + dz2 : 0.000288 d : 0.002051 + dxz : 0.000468 + dyz : 0.000405 + dx2y2 : 0.000339 + dxy : 0.000551 + 3 N s : 3.739856 s : 3.739856 + pz : 1.176142 p : 3.495934 + px : 1.171591 + py : 1.148202 + dz2 : 0.014888 d : 0.051331 + dxz : 0.008881 + dyz : 0.007346 + dx2y2 : 0.006771 + dxy : 0.013445 + f0 : 0.000831 f : 0.003442 + f+1 : 0.000428 + f-1 : 0.000422 + f+2 : 0.000415 + f-2 : 0.000528 + f+3 : 0.000426 + f-3 : 0.000391 + 4 H s : 0.769303 s : 0.769303 + pz : 0.021659 p : 0.056090 + px : 0.017882 + py : 0.016549 + dz2 : 0.001044 d : 0.004641 + dxz : 0.000665 + dyz : 0.000819 + dx2y2 : 0.000898 + dxy : 0.001215 + 5 H s : 0.769330 s : 0.769330 + pz : 0.014995 p : 0.056084 + px : 0.020660 + py : 0.020429 + dz2 : 0.001530 d : 0.004645 + dxz : 0.001456 + dyz : 0.001381 + dx2y2 : 0.000147 + dxy : 0.000132 + 6 H s : 0.800975 s : 0.800975 + pz : 0.007348 p : 0.020149 + px : 0.006063 + py : 0.006737 + dz2 : 0.000259 d : 0.001963 + dxz : 0.000458 + dyz : 0.000394 + dx2y2 : 0.000305 + dxy : 0.000549 + +SPIN + 0 C s : 0.000644 s : 0.000644 + pz : 0.000184 p : 0.000950 + px : 0.000469 + py : 0.000297 + dz2 : 0.000011 d : 0.000331 + dxz : 0.000085 + dyz : 0.000075 + dx2y2 : 0.000053 + dxy : 0.000108 + f0 : -0.000002 f : -0.000011 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : -0.000000 + f-2 : -0.000005 + f+3 : -0.000001 + f-3 : -0.000002 + 1 C s : -0.000588 s : -0.000588 + pz : 0.000010 p : 0.000058 + px : -0.000016 + py : 0.000065 + dz2 : -0.000001 d : -0.000167 + dxz : -0.000054 + dyz : -0.000042 + dx2y2 : 0.000007 + dxy : -0.000076 + f0 : 0.000000 f : -0.000001 + f+1 : -0.000000 + f-1 : -0.000000 + f+2 : -0.000000 + f-2 : -0.000000 + f+3 : -0.000000 + f-3 : -0.000000 + 2 H s : -0.000083 s : -0.000083 + pz : -0.000002 p : -0.000011 + px : -0.000006 + py : -0.000003 + dz2 : 0.000000 d : 0.000001 + dxz : 0.000000 + dyz : 0.000000 + dx2y2 : 0.000001 + dxy : 0.000000 + 3 N s : 0.042940 s : 0.042940 + pz : 0.044280 p : 1.016392 + px : 0.496222 + py : 0.475890 + dz2 : 0.000226 d : 0.007928 + dxz : 0.001362 + dyz : 0.001120 + dx2y2 : 0.003338 + dxy : 0.001882 + f0 : -0.000159 f : -0.000168 + f+1 : -0.000005 + f-1 : 0.000051 + f+2 : 0.000085 + f-2 : -0.000040 + f+3 : -0.000079 + f-3 : -0.000021 + 4 H s : -0.040441 s : -0.040441 + pz : -0.002173 p : 0.010904 + px : 0.006574 + py : 0.006503 + dz2 : 0.000028 d : 0.000871 + dxz : 0.000134 + dyz : 0.000009 + dx2y2 : 0.000731 + dxy : -0.000031 + 5 H s : -0.040518 s : -0.040518 + pz : 0.000772 p : 0.010941 + px : 0.005363 + py : 0.004806 + dz2 : 0.000080 d : 0.000872 + dxz : 0.000376 + dyz : 0.000349 + dx2y2 : 0.000038 + dxy : 0.000030 + 6 H s : -0.010864 s : -0.010864 + pz : 0.000019 p : 0.000013 + px : 0.000004 + py : -0.000010 + dz2 : 0.000000 d : 0.000005 + dxz : 0.000001 + dyz : 0.000001 + dx2y2 : 0.000003 + dxy : -0.000000 + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +----------------------------------------- +LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES +----------------------------------------- + 0 C : 0.058122 -0.001557 + 1 C : 0.039943 0.000349 + 2 H : -0.065501 0.000022 + 3 N : 0.311228 0.895576 + 4 H : -0.128686 0.054852 + 5 H : -0.128729 0.054868 + 6 H : -0.086377 -0.004111 + +-------------------------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES +-------------------------------------------------- +CHARGE + 0 C s : 2.829052 s : 2.829052 + pz : 0.938737 p : 2.878027 + px : 0.980197 + py : 0.959093 + dz2 : 0.033352 d : 0.197724 + dxz : 0.040814 + dyz : 0.035831 + dx2y2 : 0.041604 + dxy : 0.046122 + f0 : 0.003960 f : 0.037075 + f+1 : 0.004397 + f-1 : 0.003573 + f+2 : 0.004372 + f-2 : 0.009705 + f+3 : 0.005301 + f-3 : 0.005767 + 1 C s : 2.821878 s : 2.821878 + pz : 0.949988 p : 2.905307 + px : 0.987062 + py : 0.968256 + dz2 : 0.032079 d : 0.195947 + dxz : 0.041164 + dyz : 0.035987 + dx2y2 : 0.039799 + dxy : 0.046918 + f0 : 0.004024 f : 0.036925 + f+1 : 0.004287 + f-1 : 0.003487 + f+2 : 0.004259 + f-2 : 0.009876 + f+3 : 0.005228 + f-3 : 0.005763 + 2 H s : 0.855826 s : 0.855826 + pz : 0.055697 p : 0.178725 + px : 0.063498 + py : 0.059530 + dz2 : 0.005338 d : 0.030950 + dxz : 0.006247 + dyz : 0.005427 + dx2y2 : 0.006883 + dxy : 0.007056 + 3 N s : 3.146866 s : 3.146866 + pz : 1.213424 p : 3.448044 + px : 1.125990 + py : 1.108630 + dz2 : 0.034047 d : 0.085112 + dxz : 0.013525 + dyz : 0.011500 + dx2y2 : 0.005656 + dxy : 0.020383 + f0 : 0.002505 f : 0.008750 + f+1 : 0.001498 + f-1 : 0.000961 + f+2 : 0.000444 + f-2 : 0.001486 + f+3 : 0.001023 + f-3 : 0.000833 + 4 H s : 0.793069 s : 0.793069 + pz : 0.071333 p : 0.277726 + px : 0.101356 + py : 0.105038 + dz2 : 0.011445 d : 0.057891 + dxz : 0.008220 + dyz : 0.010143 + dx2y2 : 0.012816 + dxy : 0.015268 + 5 H s : 0.793104 s : 0.793104 + pz : 0.134127 p : 0.277729 + px : 0.075142 + py : 0.068460 + dz2 : 0.019950 d : 0.057896 + dxz : 0.018764 + dyz : 0.017836 + dx2y2 : 0.000726 + dxy : 0.000619 + 6 H s : 0.853869 s : 0.853869 + pz : 0.060653 p : 0.202344 + px : 0.074239 + py : 0.067452 + dz2 : 0.005086 d : 0.030163 + dxz : 0.006163 + dyz : 0.005341 + dx2y2 : 0.006558 + dxy : 0.007015 + +SPIN + 0 C s : -0.000413 s : -0.000413 + pz : -0.000348 p : -0.001192 + px : -0.000450 + py : -0.000394 + dz2 : 0.000012 d : 0.000036 + dxz : -0.000011 + dyz : -0.000001 + dx2y2 : 0.000060 + dxy : -0.000024 + f0 : 0.000001 f : 0.000013 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000003 + f-2 : 0.000002 + f+3 : 0.000002 + f-3 : 0.000002 + 1 C s : -0.000034 s : -0.000034 + pz : 0.000115 p : 0.000504 + px : 0.000185 + py : 0.000204 + dz2 : -0.000011 d : -0.000110 + dxz : -0.000026 + dyz : -0.000022 + dx2y2 : -0.000018 + dxy : -0.000032 + f0 : -0.000000 f : -0.000011 + f+1 : -0.000002 + f-1 : -0.000002 + f+2 : -0.000002 + f-2 : -0.000001 + f+3 : -0.000002 + f-3 : -0.000002 + 2 H s : -0.000031 s : -0.000031 + pz : 0.000011 p : 0.000044 + px : 0.000016 + py : 0.000017 + dz2 : 0.000002 d : 0.000009 + dxz : 0.000001 + dyz : 0.000001 + dx2y2 : 0.000004 + dxy : 0.000001 + 3 N s : 0.019180 s : 0.019180 + pz : 0.026543 p : 0.871129 + px : 0.431144 + py : 0.413442 + dz2 : -0.000406 d : 0.004603 + dxz : 0.000529 + dyz : 0.000718 + dx2y2 : 0.002108 + dxy : 0.001655 + f0 : -0.000197 f : 0.000663 + f+1 : 0.000122 + f-1 : 0.000224 + f+2 : 0.000103 + f-2 : 0.000062 + f+3 : 0.000110 + f-3 : 0.000240 + 4 H s : -0.020133 s : -0.020133 + pz : 0.001080 p : 0.058885 + px : 0.029140 + py : 0.028666 + dz2 : 0.000639 d : 0.016101 + dxz : 0.002128 + dyz : 0.000902 + dx2y2 : 0.012124 + dxy : 0.000307 + 5 H s : -0.020136 s : -0.020136 + pz : 0.006521 p : 0.058899 + px : 0.026876 + py : 0.025503 + dz2 : 0.001398 d : 0.016104 + dxz : 0.007038 + dyz : 0.007128 + dx2y2 : 0.000329 + dxy : 0.000211 + 6 H s : -0.001913 s : -0.001913 + pz : -0.000595 p : -0.002182 + px : -0.000895 + py : -0.000692 + dz2 : -0.000003 d : -0.000016 + dxz : -0.000010 + dyz : -0.000005 + dx2y2 : 0.000019 + dxy : -0.000017 + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 C 6.1650 6.0000 -0.1650 3.7152 3.2557 0.4595 + 1 C 6.2452 6.0000 -0.2452 3.8777 3.4211 0.4566 + 2 H 0.8161 1.0000 0.1839 0.9793 0.9142 0.0651 + 3 N 7.2906 7.0000 -0.2906 3.1875 1.9155 1.2720 + 4 H 0.8300 1.0000 0.1700 1.0026 0.9293 0.0733 + 5 H 0.8301 1.0000 0.1699 1.0026 0.9293 0.0733 + 6 H 0.8231 1.0000 0.1769 1.0683 1.0030 0.0653 + + Mayer bond orders larger than 0.100000 +B( 0-C , 1-C ) : 2.5012 B( 0-C , 6-H ) : 0.8206 B( 1-C , 2-H ) : 0.8923 +B( 3-N , 4-H ) : 0.9151 B( 3-N , 5-H ) : 0.9151 B( 3-N , 6-H ) : 0.1542 + + + + +------------------------------------------------------------------------------- + TIMINGS +------------------------------------------------------------------------------- + + +Total execution time ... 51.593 sec + +Fock Matrix Formation ... 0.248 sec ( 0.5%) +Initial Guess ... 0.044 sec ( 0.1%) +DIIS Solver ... 1.309 sec ( 2.5%) +State Vector Update ... 0.082 sec ( 0.2%) +Sigma-vector construction ... 29.981 sec ( 58.1%) + <0|H|D> ... 0.006 sec ( 0.0% of sigma) + (0-ext Fock) ... 0.031 sec ( 0.1% of sigma) + (0-ext) ... 0.100 sec ( 0.3% of sigma) + (2-ext Fock) ... 0.031 sec ( 0.1% of sigma) + (2-ext) ... 1.130 sec ( 3.8% of sigma) + (4-ext) ... 20.094 sec ( 67.0% of sigma) + ... 1.262 sec ( 4.2% of sigma) + ... 0.002 sec ( 0.0% of sigma) + (1-ext) ... 0.011 sec ( 0.0% of sigma) + (1-ext) ... 0.096 sec ( 0.3% of sigma) + Fock-dressing ... 2.015 sec ( 6.7% of sigma) + (ik|jl)-dressing ... 0.118 sec ( 0.4% of sigma) + (ij|ab),(ia|jb)-dressing ... 4.290 sec ( 14.3% of sigma) + Pair energies ... 0.011 sec ( 0.0% of sigma) +Total Time for computing (T) ... 7.552 sec ( 14.6% of ALL) + I/O of integral and amplitudes ... 1.171 sec ( 15.5% of (T)) + External N**7 contributions ... 4.332 sec ( 57.4% of (T)) + Internal N**7 contributions ... 0.395 sec ( 5.2% of (T)) + N**6 triples energy contributions ... 1.575 sec ( 20.8% of (T)) + + +Maximum memory used throughout the entire MDCI-calculation: 2488.5 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -132.986982791704 +------------------------- -------------------- + + + *************************************** + * ORCA property calculations * + *************************************** + + --------------------- + Active property flags + --------------------- + (+) Dipole Moment + + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... FREQ.gbw +Electron density ... FREQ.scfp +The origin for moment calculation is the CENTER OF MASS = (-0.536216, -0.337586 0.503325) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.20562 1.07671 -0.91798 +Nuclear contribution : 1.86618 -1.66896 1.41644 + ----------------------------------------- +Total Dipole Moment : 0.66057 -0.59225 0.49846 + ----------------------------------------- +Magnitude (a.u.) : 1.01763 +Magnitude (Debye) : 2.58661 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 12.962433 0.094646 0.093960 +Rotational constants in MHz : 388603.967760 2837.425418 2816.858389 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 1.017605 -0.006699 -0.001510 +x,y,z [Debye]: 2.586547 -0.017026 -0.003839 + + + + *** MDCI DENSITY *** + +------------------------------------------------------------------------------ + ORCA ELECTRIC PROPERTIES CALCULATION +------------------------------------------------------------------------------ + +Dipole Moment Calculation ... on +Quadrupole Moment Calculation ... off +Polarizability Calculation ... off +GBWName ... FREQ.gbw +Electron density ... FREQ.mdcip +The origin for moment calculation is the CENTER OF MASS = (-0.536216, -0.337586 0.503325) + +------------- +DIPOLE MOMENT +------------- + X Y Z +Electronic contribution: -1.23000 1.09857 -0.93636 +Nuclear contribution : 1.86618 -1.66896 1.41644 + ----------------------------------------- +Total Dipole Moment : 0.63618 -0.57039 0.48008 + ----------------------------------------- +Magnitude (a.u.) : 0.98008 +Magnitude (Debye) : 2.49116 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 12.962433 0.094646 0.093960 +Rotational constants in MHz : 388603.967760 2837.425418 2816.858389 + + Dipole components along the rotational axes: +x,y,z [a.u.] : 0.980054 -0.006440 -0.001462 +x,y,z [Debye]: 2.491100 -0.016368 -0.003715 + + +DisplAtoms + 0 0 + 1 1 + 2 2 + 3 3 + 4 4 + 5 5 + 6 6 + + +---------------------------------------------------------------------------- + ORCA NUMERICAL FREQUENCIES + (18-process run) +---------------------------------------------------------------------------- + +Number of atoms ... 7 +Central differences ... used +Number of displacements ... 42 +Numerical increment ... 5.000e-03 bohr +IR-spectrum generation ... on +Raman-spectrum generation ... off +Surface Crossing Hessian ... off + +The output will be reduced. Please look at the following files: +SCF program output ... >FREQ.lastscf +Integral program output ... >FREQ.lastint +Gradient program output ... >FREQ.lastgrad +Dipole moment program output ... >FREQ.lastmom +AutoCI program output ... >FREQ.lastautoci + + << Calculating on displaced geometry 3 (of 36) >> + << Calculating on displaced geometry 6 (of 36) >> + << Calculating on displaced geometry 18 (of 36) >> + << Calculating on displaced geometry 9 (of 36) >> + << Calculating on displaced geometry 16 (of 36) >> + << Calculating on displaced geometry 4 (of 36) >> + << Calculating on displaced geometry 12 (of 36) >> + << Calculating on displaced geometry 7 (of 36) >> + << Calculating on displaced geometry 15 (of 36) >> + << Calculating on displaced geometry 1 (of 36) >> + << Calculating on displaced geometry 8 (of 36) >> + << Calculating on displaced geometry 2 (of 36) >> + << Calculating on displaced geometry 14 (of 36) >> + << Calculating on displaced geometry 13 (of 36) >> + << Calculating on displaced geometry 5 (of 36) >> + << Calculating on displaced geometry 11 (of 36) >> + << Calculating on displaced geometry 10 (of 36) >> + << Calculating on displaced geometry 17 (of 36) >> + << Calculating on displaced geometry 19 (of 36) >> + << Calculating on displaced geometry 20 (of 36) >> + << Calculating on displaced geometry 21 (of 36) >> + << Calculating on displaced geometry 22 (of 36) >> + << Calculating on displaced geometry 23 (of 36) >> + << Calculating on displaced geometry 24 (of 36) >> + << Calculating on displaced geometry 25 (of 36) >> + << Calculating on displaced geometry 26 (of 36) >> + << Calculating on displaced geometry 27 (of 36) >> + << Calculating on displaced geometry 28 (of 36) >> + << Calculating on displaced geometry 29 (of 36) >> + << Calculating on displaced geometry 30 (of 36) >> + << Calculating on displaced geometry 31 (of 36) >> + << Calculating on displaced geometry 32 (of 36) >> + << Calculating on displaced geometry 33 (of 36) >> + << Calculating on displaced geometry 34 (of 36) >> + << Calculating on displaced geometry 35 (of 36) >> + << Calculating on displaced geometry 36 (of 36) >> + << Calculating on displaced geometry 8 (of 42) >> + << Calculating on displaced geometry 15 (of 42) >> + << Calculating on displaced geometry 6 (of 42) >> + << Calculating on displaced geometry 3 (of 42) >> + << Calculating on displaced geometry 2 (of 42) >> + << Calculating on displaced geometry 7 (of 42) >> + << Calculating on displaced geometry 12 (of 42) >> + << Calculating on displaced geometry 16 (of 42) >> + << Calculating on displaced geometry 9 (of 42) >> + << Calculating on displaced geometry 18 (of 42) >> + << Calculating on displaced geometry 17 (of 42) >> + << Calculating on displaced geometry 11 (of 42) >> + << Calculating on displaced geometry 4 (of 42) >> + << Calculating on displaced geometry 14 (of 42) >> + << Calculating on displaced geometry 5 (of 42) >> + << Calculating on displaced geometry 1 (of 42) >> + << Calculating on displaced geometry 10 (of 42) >> + << Calculating on displaced geometry 13 (of 42) >> + << Calculating on displaced geometry 19 (of 42) >> + << Calculating on displaced geometry 20 (of 42) >> + << Calculating on displaced geometry 21 (of 42) >> + << Calculating on displaced geometry 22 (of 42) >> + << Calculating on displaced geometry 23 (of 42) >> + << Calculating on displaced geometry 24 (of 42) >> + << Calculating on displaced geometry 25 (of 42) >> + << Calculating on displaced geometry 26 (of 42) >> + << Calculating on displaced geometry 27 (of 42) >> + << Calculating on displaced geometry 28 (of 42) >> + << Calculating on displaced geometry 29 (of 42) >> + << Calculating on displaced geometry 30 (of 42) >> + << Calculating on displaced geometry 31 (of 42) >> + << Calculating on displaced geometry 32 (of 42) >> + << Calculating on displaced geometry 33 (of 42) >> + << Calculating on displaced geometry 34 (of 42) >> + << Calculating on displaced geometry 35 (of 42) >> + << Calculating on displaced geometry 36 (of 42) >> + << Calculating on displaced geometry 37 (of 42) >> + << Calculating on displaced geometry 38 (of 42) >> + << Calculating on displaced geometry 39 (of 42) >> + << Calculating on displaced geometry 40 (of 42) >> + << Calculating on displaced geometry 41 (of 42) >> + << Calculating on displaced geometry 42 (of 42) >> + +----------------------- +VIBRATIONAL FREQUENCIES +----------------------- + +Scaling factor for frequencies = 1.000000000 (already applied!) + + 0: 0.00 cm**-1 + 1: 0.00 cm**-1 + 2: 0.00 cm**-1 + 3: 0.00 cm**-1 + 4: 0.00 cm**-1 + 5: 0.00 cm**-1 + 6: -47.03 cm**-1 ***imaginary mode*** + 7: 78.94 cm**-1 + 8: 122.23 cm**-1 + 9: 170.51 cm**-1 + 10: 219.62 cm**-1 + 11: 617.28 cm**-1 + 12: 620.94 cm**-1 + 13: 831.35 cm**-1 + 14: 838.40 cm**-1 + 15: 1549.31 cm**-1 + 16: 1989.02 cm**-1 + 17: 3354.24 cm**-1 + 18: 3380.01 cm**-1 + 19: 3474.42 cm**-1 + 20: 3485.76 cm**-1 + + +------------ +NORMAL MODES +------------ + +These modes are the cartesian displacements weighted by the diagonal matrix +M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom +Thus, these vectors are normalized but *not* orthogonal + + 0 1 2 3 4 5 + 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 6 7 8 9 10 11 + 0 -0.027099 0.168228 0.201407 -0.033390 0.088072 0.075966 + 1 -0.132918 0.085479 -0.094458 0.127771 0.082135 0.074915 + 2 -0.076654 -0.128393 0.185961 0.156849 -0.030810 -0.012057 + 3 0.038250 -0.116906 0.166694 -0.002183 -0.048177 -0.112341 + 4 0.074866 -0.049797 -0.202511 -0.052855 -0.037019 -0.110962 + 5 0.078821 0.086489 0.106707 -0.093400 0.008555 0.018000 + 6 0.092652 -0.352722 0.137968 0.020325 -0.143963 0.645457 + 7 0.247795 -0.162349 -0.290347 -0.192999 -0.121720 0.637325 + 8 0.208355 0.263597 0.042865 -0.285309 0.035262 -0.102908 + 9 -0.024492 -0.001502 -0.296592 0.034066 -0.101384 0.005748 + 10 0.002309 -0.008109 0.245290 -0.085983 -0.096695 0.005704 + 11 -0.034060 0.005425 -0.234961 -0.088306 0.038402 -0.001146 + 12 0.366696 -0.131255 -0.324280 0.320737 0.413454 -0.018535 + 13 0.104753 -0.304436 0.236192 -0.151620 0.488464 -0.019053 + 14 0.422772 0.340862 -0.261405 0.509222 -0.197425 0.004640 + 15 -0.176670 -0.473217 -0.302375 -0.352076 0.572845 -0.020171 + 16 0.600210 -0.025363 0.214992 0.452315 0.350949 -0.017868 + 17 0.015881 0.097256 -0.235587 0.006344 -0.078698 0.003154 + 18 -0.075209 0.366537 0.223919 -0.038488 0.091099 -0.253190 + 19 -0.293109 0.179671 -0.030758 0.194435 0.088365 -0.250144 + 20 -0.199542 -0.277788 0.231767 0.240793 -0.027581 0.040222 + 12 13 14 15 16 17 + 0 -0.029488 0.060942 -0.024582 0.000845 -0.233534 -0.057167 + 1 0.044396 0.060102 0.037001 -0.000492 0.207635 0.050835 + 2 0.089991 -0.009710 0.075020 0.000635 -0.179150 -0.043837 + 3 0.044785 0.013050 -0.004462 -0.001948 0.234896 -0.015795 + 4 -0.067357 0.012864 0.006793 0.001509 -0.208849 0.014038 + 5 -0.136392 -0.002030 0.013776 -0.001528 0.180206 -0.012104 + 6 -0.259662 -0.308919 0.118353 -0.002557 0.384982 0.298556 + 7 0.391117 -0.305011 -0.178211 0.001884 -0.342214 -0.265361 + 8 0.792289 0.049406 -0.360924 -0.002036 0.295247 0.228885 + 9 -0.001747 0.008605 -0.002641 0.052910 0.001278 0.002610 + 10 0.002322 0.008512 0.003768 -0.047081 -0.001197 -0.002353 + 11 0.004824 -0.001515 0.007695 0.039813 0.000948 0.001951 + 12 -0.007854 -0.030089 -0.014388 -0.247375 -0.004918 -0.031078 + 13 0.007271 -0.029966 0.011168 0.142509 0.002737 0.036628 + 14 -0.015505 0.005913 -0.028420 -0.646860 -0.015644 0.028827 + 15 0.013999 -0.030742 0.024568 -0.478827 -0.011278 -0.004576 + 16 -0.012873 -0.029369 -0.023926 0.503764 0.012441 -0.004509 + 17 0.000857 0.004931 0.000359 0.101419 0.003548 -0.055460 + 18 0.095523 -0.631492 0.254251 0.006675 -0.402785 0.570216 + 19 -0.144194 -0.623375 -0.383237 -0.006037 0.358133 -0.507070 + 20 -0.291772 0.100689 -0.776015 0.004883 -0.308906 0.437212 + 18 19 20 + 0 0.003912 -0.000001 0.046828 + 1 -0.003480 0.000005 -0.041639 + 2 0.003000 0.000041 0.035915 + 3 0.001710 -0.000032 -0.072736 + 4 -0.001519 0.000033 0.064657 + 5 0.001311 -0.000015 -0.055774 + 6 -0.025824 0.000286 0.581826 + 7 0.022955 -0.000261 -0.517148 + 8 -0.019798 0.000155 0.446035 + 9 0.036957 0.021349 0.000374 + 10 -0.033246 -0.033277 -0.000326 + 11 0.027421 -0.068709 0.000314 + 12 -0.415939 -0.433143 -0.003358 + 13 0.477667 0.486646 0.003467 + 14 0.313403 0.261553 0.000357 + 15 -0.097346 0.136156 -0.001989 + 16 -0.015923 -0.023755 0.001205 + 17 -0.694219 0.694092 -0.004822 + 18 -0.041437 0.000434 -0.272968 + 19 0.036845 -0.000669 0.242740 + 20 -0.031787 -0.001346 -0.209294 + + +----------- +IR SPECTRUM +----------- + + Mode freq eps Int T**2 TX TY TZ + cm**-1 L/(mol*cm) km/mol a.u. +---------------------------------------------------------------------------- + 7: 78.94 0.006564 33.17 0.025949 (-0.121373 -0.062647 0.085400) + 8: 122.23 0.000274 1.39 0.000700 ( 0.013300 -0.021090 0.008864) + 9: 170.51 0.004344 21.95 0.007951 (-0.011724 0.050891 0.072274) + 10: 219.62 0.023345 117.98 0.033172 ( 0.133759 0.116999 -0.039894) + 11: 617.28 0.002468 12.47 0.001248 ( 0.024942 0.024713 -0.003842) + 12: 620.94 0.002969 15.01 0.001492 (-0.010746 0.016496 0.033237) + 13: 831.35 0.014301 72.27 0.005368 (-0.051783 -0.051148 0.008393) + 14: 838.40 0.013107 66.24 0.004879 ( 0.019833 -0.029637 -0.060058) + 15: 1549.31 0.002606 13.17 0.000525 (-0.015042 0.013157 -0.011205) + 16: 1989.02 0.001806 9.13 0.000283 (-0.010904 0.009749 -0.008330) + 17: 3354.24 0.054342 274.62 0.005056 ( 0.046102 -0.041063 0.035273) + 18: 3380.01 0.000363 1.83 0.000033 ( 0.003768 -0.003396 0.002785) + 19: 3474.42 0.000006 0.03 0.000001 ( 0.000174 -0.000277 -0.000679) + 20: 3485.76 0.000111 0.56 0.000010 (-0.002035 0.001843 -0.001538) + +* The epsilon (eps) is given for a Dirac delta lineshape. +** The dipole moment derivative (T) already includes vibrational overlap. + +The first frequency considered to be a vibration is 7 +The total number of vibrations considered is 14 + + +-------------------------- +THERMOCHEMISTRY AT 298.15K +-------------------------- + +Temperature ... 298.15 K +Pressure ... 1.00 atm +Total Mass ... 42.06 AMU + +Throughout the following assumptions are being made: + (1) The electronic state is orbitally nondegenerate + but the spin degeneracy is treated + (2) There are no thermally accessible electronically excited states + (3) Hindered rotations indicated by low frequency modes are not + treated as such but are treated as vibrations and this may + cause some error + (4) All equations used are the standard statistical mechanics + equations for an ideal gas + (5) All vibrations are strictly harmonic + +freq. 78.94 E(vib) ... 0.49 +freq. 122.23 E(vib) ... 0.43 +freq. 170.51 E(vib) ... 0.38 +freq. 219.62 E(vib) ... 0.33 +freq. 617.28 E(vib) ... 0.09 +freq. 620.94 E(vib) ... 0.09 +freq. 831.35 E(vib) ... 0.04 +freq. 838.40 E(vib) ... 0.04 +freq. 1549.31 E(vib) ... 0.00 +freq. 1989.02 E(vib) ... 0.00 +freq. 3354.24 E(vib) ... 0.00 +freq. 3380.01 E(vib) ... 0.00 +freq. 3474.42 E(vib) ... 0.00 +freq. 3485.76 E(vib) ... 0.00 + +------------ +INNER ENERGY +------------ + +The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) + E(el) - is the total energy from the electronic structure calculation + = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) + E(ZPE) - the the zero temperature vibrational energy from the frequency calculation + E(vib) - the the finite temperature correction to E(ZPE) due to population + of excited vibrational states + E(rot) - is the rotational thermal energy + E(trans)- is the translational thermal energy + +Summary of contributions to the inner energy U: +Electronic energy ... -132.98698279 Eh +Zero point energy ... 0.04723103 Eh 29.64 kcal/mol +Thermal vibrational correction ... 0.00304980 Eh 1.91 kcal/mol +Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol +Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol +----------------------------------------------------------------------- +Total thermal energy -132.93386942 Eh + + +Summary of corrections to the electronic energy: +(perhaps to be used in another calculation) +Total thermal correction 0.00588235 Eh 3.69 kcal/mol +Non-thermal (ZPE) correction 0.04723103 Eh 29.64 kcal/mol +----------------------------------------------------------------------- +Total correction 0.05311337 Eh 33.33 kcal/mol + + +-------- +ENTHALPY +-------- + +The enthalpy is H = U + kB*T + kB is Boltzmann's constant +Total free energy ... -132.93386942 Eh +Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol +----------------------------------------------------------------------- +Total Enthalpy ... -132.93292521 Eh + + +Note: Only C1 symmetry has been detected, increase convergence thresholds + if your molecule has a higher symmetry. Symmetry factor of 1.0 is + used for the rotational entropy correction. + + +Note: Rotational entropy computed according to Herzberg +Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 +Point Group: C1, Symmetry Number: 1 +Rotational constants in cm-1: 12.962433 0.094646 0.093960 + +Vibrational entropy computed according to the QRRHO of S. Grimme +Chem.Eur.J. 2012 18 9955 + + +------- +ENTROPY +------- + +The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) + S(el) - electronic entropy + S(vib) - vibrational entropy + S(rot) - rotational entropy + S(trans)- translational entropy +The entropies will be listed as multiplied by the temperature to get +units of energy + +Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol +Vibrational entropy ... 0.00563267 Eh 3.53 kcal/mol +Rotational entropy ... 0.01053073 Eh 6.61 kcal/mol +Translational entropy ... 0.01764468 Eh 11.07 kcal/mol +----------------------------------------------------------------------- +Final entropy term ... 0.03446254 Eh 21.63 kcal/mol + +In case the symmetry of your molecule has not been determined correctly +or in case you have a reason to use a different symmetry number we print +out the resulting rotational entropy values for sn=1,12 : + -------------------------------------------------------- +| sn= 1 | S(rot)= 0.01053073 Eh 6.61 kcal/mol| +| sn= 2 | S(rot)= 0.00987628 Eh 6.20 kcal/mol| +| sn= 3 | S(rot)= 0.00949344 Eh 5.96 kcal/mol| +| sn= 4 | S(rot)= 0.00922182 Eh 5.79 kcal/mol| +| sn= 5 | S(rot)= 0.00901113 Eh 5.65 kcal/mol| +| sn= 6 | S(rot)= 0.00883899 Eh 5.55 kcal/mol| +| sn= 7 | S(rot)= 0.00869344 Eh 5.46 kcal/mol| +| sn= 8 | S(rot)= 0.00856736 Eh 5.38 kcal/mol| +| sn= 9 | S(rot)= 0.00845615 Eh 5.31 kcal/mol| +| sn=10 | S(rot)= 0.00835667 Eh 5.24 kcal/mol| +| sn=11 | S(rot)= 0.00826668 Eh 5.19 kcal/mol| +| sn=12 | S(rot)= 0.00818453 Eh 5.14 kcal/mol| + -------------------------------------------------------- + + +------------------- +GIBBS FREE ENERGY +------------------- + +The Gibbs free energy is G = H - T*S + +Total enthalpy ... -132.93292521 Eh +Total entropy correction ... -0.03446254 Eh -21.63 kcal/mol +----------------------------------------------------------------------- +Final Gibbs free energy ... -132.96738775 Eh + +For completeness - the Gibbs free energy minus the electronic energy +G-E(el) ... 0.01959505 Eh 12.30 kcal/mol + + + +Timings for individual modules: + +Sum of individual times ... 36107.433 sec (= 601.791 min) +GTO integral calculation ... 10.896 sec (= 0.182 min) 0.0 % +SCF iterations ... 15.585 sec (= 0.260 min) 0.0 % +MDCI module ... 111.472 sec (= 1.858 min) 0.3 % +SCF Gradient evaluation ... 731.781 sec (= 12.196 min) 2.0 % +Numerical frequency calculation ... 35237.699 sec (= 587.295 min) 97.6 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 9 hours 48 minutes 33 seconds 135 msec diff --git a/test/fixtures/orca/sp_freq/slurm-4622998.out b/test/fixtures/orca/sp_freq/slurm-4622998.out new file mode 100644 index 00000000..e0ec3225 --- /dev/null +++ b/test/fixtures/orca/sp_freq/slurm-4622998.out @@ -0,0 +1,67 @@ +***************************************************************************************************** +* WARNING: The 2021 software stack is not available on the 'genoa' partition. +Please use the 2022 * +* software stack. * +* * +* If you have any question, please contact us via +http://servicedesk.surfsara.nl. * +***************************************************************************************************** +Lmod Warning: +------------------------------------------------------------------------------- +The following dependent module(s) are not currently loaded: GCCcore/12.3.0 +(required by: bzip2/1.0.8-GCCcore-12.3.0, ncurses/6.4-GCCcore-12.3.0, +libreadline/8.2-GCCcore-12.3.0, Tcl/8.6.13-GCCcore-12.3.0, +SQLite/3.42.0-GCCcore-12.3.0, libffi/3.4.4-GCCcore-12.3.0, +Python/3.11.3-GCCcore-12.3.0), XZ/5.4.2-GCCcore-12.3.0 (required by: +Python/3.11.3-GCCcore-12.3.0), binutils/2.40-GCCcore-12.3.0 (required by: +Python/3.11.3-GCCcore-12.3.0), zlib/1.2.13-GCCcore-12.3.0 (required by: +Tcl/8.6.13-GCCcore-12.3.0, Python/3.11.3-GCCcore-12.3.0) +------------------------------------------------------------------------------- + + + + +The following have been reloaded with a version change: + 1) GCCcore/12.3.0 => GCCcore/10.3.0 + 2) XZ/5.4.2-GCCcore-12.3.0 => XZ/5.2.5-GCCcore-10.3.0 + 3) binutils/2.40-GCCcore-12.3.0 => binutils/2.36.1-GCCcore-10.3.0 + 4) zlib/1.2.13-GCCcore-12.3.0 => zlib/1.2.11-GCCcore-10.3.0 + + +Currently Loaded Modules: + 1) 2023 14) GCC/10.3.0 + 2) bzip2/1.0.8-GCCcore-12.3.0 15) numactl/2.0.14-GCCcore-10.3.0 + 3) ncurses/6.4-GCCcore-12.3.0 16) XZ/5.2.5-GCCcore-10.3.0 + 4) libreadline/8.2-GCCcore-12.3.0 17) libxml2/2.9.10-GCCcore-10.3.0 + 5) Tcl/8.6.13-GCCcore-12.3.0 18) libpciaccess/0.16-GCCcore-10.3.0 + 6) SQLite/3.42.0-GCCcore-12.3.0 19) hwloc/2.4.1-GCCcore-10.3.0 + 7) libffi/3.4.4-GCCcore-12.3.0 20) libevent/2.1.12-GCCcore-10.3.0 + 8) OpenSSL/1.1 21) UCX/1.10.0-GCCcore-10.3.0 + 9) Python/3.11.3-GCCcore-12.3.0 22) libfabric/1.12.1-GCCcore-10.3.0 + 10) 2021 23) OpenMPI/4.1.1-GCC-10.3.0 + 11) GCCcore/10.3.0 24) gompi/2021a + 12) zlib/1.2.11-GCCcore-10.3.0 25) ORCA/5.0.1-gompi-2021a + 13) binutils/2.36.1-GCCcore-10.3.0 + + + +cp: cannot stat '*.trj': No such file or directory +cp: cannot stat '*.chk': No such file or directory +cp: cannot stat '*.out': No such file or directory +cp: cannot stat '*.xyz': No such file or directory +cp: cannot stat '*.opt': No such file or directory + +JOB STATISTICS +============== +Job ID: 4622998 +Cluster: snellius +User/Group: yuhordijk/yuhordijk +State: RUNNING +Nodes: 1 +Cores per node: 128 +CPU Utilized: 00:00:00 +CPU Efficiency: 0.00% of 52-08:12:48 core-walltime +Job Wall-clock time: 09:48:51 +Memory Utilized: 0.00 MB (estimated maximum) +Memory Efficiency: 0.00% of 218.75 GB (218.75 GB/node) +WARNING: Efficiency statistics may be misleading for RUNNING jobs. diff --git a/test/test_results_orca.py b/test/test_results_orca.py new file mode 100644 index 00000000..0d449f81 --- /dev/null +++ b/test/test_results_orca.py @@ -0,0 +1,81 @@ +from TCutility import results, constants +import os + +j = os.path.join + + +def test_read_orca() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert isinstance(res, results.Result) + + +def test_read_orca2() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'sp_freq')) + assert isinstance(res, results.Result) + + +def test_read_engine() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert res.engine == 'orca' + + +def test_read_engine2() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'sp_freq')) + assert res.engine == 'orca' + + +def test_LOT() -> None: + # LOT = level of theory + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert res.level.summary == 'QRO-CCSD(T)/cc-pVTZ' + + +def test_character() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'sp_freq')) + assert res.properties.vibrations.character == 'transitionstate' + + +def test_imag_freq() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'sp_freq')) + assert res.properties.vibrations.frequencies[0] == -47.03 + + +def test_hf_energy() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert round(res.properties.energy.HF, 2) == round(-132.433551362 * constants.HA2KCALMOL, 2) + + +def test_mp2_energy() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert round(res.properties.energy.MP2, 2) == round(-132.935938324 * constants.HA2KCALMOL, 2) + + +def test_ccsd_energy() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert round(res.properties.energy.CCSD, 2) == round(-132.964383423 * constants.HA2KCALMOL, 2) + + +def test_ccsd_t_energy() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert round(res.properties.energy.CCSD_T, 2) == round(-132.986982793 * constants.HA2KCALMOL, 2) + + +def test_t1() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert round(res.properties.t1, 5) == round(0.013815962, 5) + + +def test_s2() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert round(res.properties.s2, 5) == round(0.759369, 5) + + +def test_spin_contam() -> None: + res = results.read(j(os.path.split(__file__)[0], 'fixtures', 'orca', 'optimization')) + assert round(res.properties.spin_contamination * 100, 2) == 1.25 + + +if __name__ == '__main__': + import pytest + + pytest.main() From e7bad81b1cd17b5711a7691c10599ba32ed08eb9 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 15:05:22 +0100 Subject: [PATCH 16/25] Added check before trying to read vibrational data --- TCutility/results/orca.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index e56a7307..bfc3637a 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -375,7 +375,8 @@ def get_properties(info: Result) -> Result: with open(info.files.out) as out: lines = [line.strip() for line in out.readlines()] - ret.vibrations = get_vibrations(lines) + if info.orca.frequencies: + ret.vibrations = get_vibrations(lines) for line in lines: if 'FINAL SINGLE POINT ENERGY' in line: From 414fdaae0901fb970bb4acc02d421bec20a9bee3 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 15:05:32 +0100 Subject: [PATCH 17/25] Added calculation of spin-contamination --- TCutility/results/orca.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index bfc3637a..7caa70e1 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -427,6 +427,9 @@ def get_properties(info: Result) -> Result: ret.s2_expected = float(line.split()[-1]) continue + if ret.s2 and ret.s2_expected: + ret.spin_contamination = (ret.s2 - ret.s2_expected) / ret.s2_expected + return ret From 83eafdad41e86f22885f4a5b0a5ab057790b246c Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 15:08:05 +0100 Subject: [PATCH 18/25] Changed removeprefix to strip to support python 3.8 and 3.7 --- TCutility/results/orca.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 7caa70e1..a7479c74 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -80,7 +80,7 @@ def get_input(info: Result) -> Result: line = line.strip() if line.startswith('!'): - ret.main.extend(line.removeprefix('!').split()) + ret.main.extend(line.strip('!').split()) if curr_section: if line.lower() == 'end': From 95da442bd337e692a4a75458ac3bf60e3557a7e2 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 16:27:39 +0100 Subject: [PATCH 19/25] Added documentation to all functions --- TCutility/results/orca.py | 88 +++++++++++++++++++++++++++++++++++---- 1 file changed, 79 insertions(+), 9 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index a7479c74..287e364e 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -206,6 +206,19 @@ def get_calc_settings(info: Result) -> Result: def get_calculation_status(info: Result) -> Result: + '''Function that returns the status of the ORCA calculation described in reader. In case of non-succes it will also give possible reasons for the errors/warnings. + + Args: + info: Result object containing ORCA calculation information. + + Returns: + :Result object containing information about the calculation status: + + - **fatal (bool)** – True if calculation cannot be analysed correctly, False otherwise + - **reasons (list[str])** – list of reasons to explain the status, they can be errors, warnings, etc. + - **name (str)** – calculation status written as a string, one of ("SUCCESS", "RUNNING", "UNKNOWN", "SUCCESS(W)", "FAILED") + - **code (str)** – calculation status written as a single character, one of ("S", "R", "U", "W" "F") + ''' ret = Result() ret.fatal = True ret.name = None @@ -232,12 +245,22 @@ def get_calculation_status(info: Result) -> Result: def get_molecules(info: Result) -> Result: + '''Function that returns information about the molecules for this calculation. + + Args: + info: Result object containing ORCA calculation information. + + Returns: + :Result object containing properties from the ORCA calculation: + + - **input (plams.Molecule)** - the input molecule for this calculation. + - **output (plams.Molecule)** - the output molecule for this calculation, for example the optimized structure after a geometry optimization. + - **number_of_atoms (int)** - the number of atoms in the molecular system. + ''' ret = Result() ret.input = info.input.system.molecule ret.number_of_atoms = len(ret.input.atoms) - ret.output = None - with open(info.files.out) as out: lines = out.readlines() lines = [line.strip() for line in lines] @@ -278,6 +301,9 @@ def get_info(calc_dir: str) -> Result: :Dictionary containing results about the calculation and AMS: - **version (Result)** – information about the AMS version used, see :func:`get_version`. + - **files (Result)** - paths to files that are important for this calculation. + - **input (Result)** - information about the input of this calculation, see :func:`get_input`. + - **level (Result)** - information about the level of theory used for this calculation, see :func:`get_level_of_theory`. - **engine (str)** – the engine that was used to perform the calculation, for example 'adf', 'dftb', ... - **status (Result)** – information about calculation status, see :func:`get_calculation_status`. - **molecule (Result)** – information about the input and output molecules and the molecular system in general, see :func:`get_molecules`. @@ -305,6 +331,21 @@ def get_info(calc_dir: str) -> Result: def get_vibrations(lines): + '''Function to read vibrational data of an ORCA calculation. + + Args: + lines: Lines in the output file of the ORCA calculation. + + Returns: + :Result object containing vibrational properties from the ORCA calculation: + + - **number_of_modes (int)** – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms. + - **number_of_imaginary_modes (int)** – number of imaginary vibrational modes for this molecule. + - **frequencies (list[float])** – vibrational frequencies associated with the vibrational modes, sorted from low to high (|cm-1|). + - **intensities (list[float])** – vibrational intensities associated with the vibrational modes (|km/mol|). In ORCA, intensities of imaginary modes are set to 0. + - **modes (list[float])** – list of vibrational modes sorted from low frequency to high frequency. + - **character (str)** – the PES character of the molecular system. Either "minimum", "transitionstate" or "saddlepoint(n_imag)", for 0, 1, n_imag number of imaginary frequencies. + ''' ret = Result() start_reading = False start_reading_idx = 0 @@ -320,12 +361,12 @@ def get_vibrations(lines): start_reading = True start_reading_idx = i - nmodes = len(freq_lines) + ret.number_of_modes = len(freq_lines) frequencies = [float(line.split()[1]) for line in freq_lines] nrotranslational = sum([freq == 0 for freq in frequencies]) ret.frequencies = frequencies[nrotranslational:] - ret.number_of_imag_modes = len([freq for freq in ret.frequencies if freq < 0]) - ret.character = 'minimum' if ret.number_of_imag_modes == 0 else 'transitionstate' if ret.number_of_imag_modes == 1 else f'saddlepoint({ret.number_of_imag_modes})' + ret.number_of_imaginary_modes = len([freq for freq in ret.frequencies if freq < 0]) + ret.character = 'minimum' if ret.number_of_imaginary_modes == 0 else 'transitionstate' if ret.number_of_imaginary_modes == 1 else f'saddlepoint({ret.number_of_imaginary_modes})' start_reading = False mode_lines = [] @@ -342,12 +383,12 @@ def get_vibrations(lines): mode_lines.append(line) mode_lines = mode_lines[6:-3] - mode_lines = [[float(x) for x in line.split()[1:]] for i, line in enumerate(mode_lines) if i % (nmodes + 1) != 0] + mode_lines = [[float(x) for x in line.split()[1:]] for i, line in enumerate(mode_lines) if i % (ret.number_of_modes + 1) != 0] - nblocks = len(mode_lines)//nmodes + nblocks = len(mode_lines)//ret.number_of_modes blocks = [] for block in range(nblocks): - blocks.append(np.array(mode_lines[block * nmodes: (block + 1) * nmodes])) + blocks.append(np.array(mode_lines[block * ret.number_of_modes: (block + 1) * ret.number_of_modes])) ret.modes = np.hstack(blocks).T.tolist()[nrotranslational:] start_reading = False @@ -365,11 +406,36 @@ def get_vibrations(lines): int_lines.append(line) ints = [float(line.split()[3]) for line in int_lines[5:-1]] - ret.intensities = [0] * ret.number_of_imag_modes + ints + ret.intensities = [0] * ret.number_of_imaginary_modes + ints return ret def get_properties(info: Result) -> Result: + '''Function to get properties from an ORCA calculation. + + Args: + info: Result object containing ORCA properties. + + Returns: + :Result object containing properties from the ORCA calculation: + + - **energy.bond (float)** – total bonding energy (|kcal/mol|). + - **energy.enthalpy (float)** – enthalpy (|kcal/mol|). Only obtained if vibrational modes were calculated. + - **energy.entropy (float)** – entropy (|kcal/mol|). Only obtained if vibrational modes were calculated. + - **energy.gibbs (float)** – Gibb's free energy (|kcal/mol|). Only obtained if vibrational modes were calculated. + - **energy.[method] (float)** - total energy (|kcal/mol|) at a certain level (HF, MP2, CCSD, ...). This is the sum of energy.HF and energy.[method]_corr. + - **energy.[method]_corr (float)** - electron correlation energy (|kcal/mol|) at a certain level (HF, MP2, CCSD, ...). + - **vibrations.number_of_modes (int)** – number of vibrational modes for this molecule, 3N-5 for non-linear molecules and 3N-6 for linear molecules, where N is the number of atoms. + - **vibrations.number_of_imaginary_modes (int)** – number of imaginary vibrational modes for this molecule. + - **vibrations.frequencies (list[float])** – vibrational frequencies associated with the vibrational modes, sorted from low to high (|cm-1|). + - **vibrations.intensities (list[float])** – vibrational intensities associated with the vibrational modes (|km/mol|). In ORCA, intensities of imaginary modes are set to 0. + - **vibrations.modes (list[float])** – list of vibrational modes sorted from low frequency to high frequency. + - **vibrations.character (str)** – the PES character of the molecular system. Either "minimum", "transitionstate" or "saddlepoint(n_imag)", for 0, 1, n_imag number of imaginary frequencies. + - **t1** - T1 diagnostic for the highest level of correlation chosen. Used to check the validity of the reference wavefunction. + - **s2** - expectation value of the :math:`S^2` operator. + - **s2_expected** - ideal expectation value of the :math:`S^2` operator. + - **spin_contamination** - the amount of spin-contamination observed in this calculation. It is equal to (s2 - s2_expected) / (s2_expected). Ideally this value should be below 0.1. + ''' ret = Result() with open(info.files.out) as out: @@ -378,6 +444,7 @@ def get_properties(info: Result) -> Result: if info.orca.frequencies: ret.vibrations = get_vibrations(lines) + # read some important info about the calculation for line in lines: if 'FINAL SINGLE POINT ENERGY' in line: ret.energy.bond = float(line.split()[4]) * constants.HA2KCALMOL @@ -393,14 +460,17 @@ def get_properties(info: Result) -> Result: if 'E(MP2)' in line: ret.energy.MP2 = float(line.split()[-1]) * constants.HA2KCALMOL + ret.energy.HF + ret.energy.MP2_corr = float(line.split()[-1]) * constants.HA2KCALMOL continue if 'E(CCSD) ' in line: ret.energy.CCSD = float(line.split()[-1]) * constants.HA2KCALMOL + ret.energy.CCSD_corr = float(line.split()[-1]) * constants.HA2KCALMOL - ret.energy.HF continue if 'E(CCSD(T))' in line: ret.energy.CCSD_T = float(line.split()[-1]) * constants.HA2KCALMOL + ret.energy.CCSD_T_corr = float(line.split()[-1]) * constants.HA2KCALMOL - ret.energy.HF continue if 'Final Gibbs free energy' in line: From cfe054a0e8192639caed3cd768cf77f66d953351 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Mon, 11 Dec 2023 16:33:07 +0100 Subject: [PATCH 20/25] Added documentation to all functions --- TCutility/results/orca.py | 28 +++++++++++++++++++++++++++- 1 file changed, 27 insertions(+), 1 deletion(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 287e364e..50ec01f3 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -39,6 +39,19 @@ def get_calc_files(calc_dir: str) -> Result: def get_version(info: Result) -> Result: + '''Function to get the ORCA version used in the calculation. + + Args: + info: Result object containing ORCA calculation settings. + + Returns: + :Dictionary containing results about the ORCA version: + + - **full (str)** – the full version string as written by ORCA. + - **major (str)** – major ORCA version. + - **minor (str)** – minor ORCA version. + - **micro (str)** – micro ORCA version. + ''' ret = Result() with open(info.files.out) as out: for line in out.readlines(): @@ -54,6 +67,19 @@ def get_version(info: Result) -> Result: def get_input(info: Result) -> Result: + '''Function that parses the input file for this ORCA calculation. + + Args: + info: Result object containing ORCA calculation settings. + + Returns: + :Result object containing information about the calculation input: + + - **main (list[str])** - the main inputs for the calculation. These are the lines that start with a "!". + - **sections (Result)** - extra settings added to the calculation. These are the lines that start with a "%" and optionally end with "END" clause. + - **system (Result)** - settings related to the molecular system. This includes charge, multiplicity and the coordinates. + - **task (str)** - the task that was performed by the calculation, e.g. "SinglePoint", "TransitionStateSearch". + ''' ret = Result() with open(info.files.out) as out: start_reading = False @@ -137,7 +163,7 @@ def get_level_of_theory(info: Result) -> Result: '''Function to get the level-of-theory from an input-file. Args: - inp_path: Path to the input file. Can be a .run or .in file create for AMS + info: Result object containing ORCA calculation settings. Returns: :Dictionary containing information about the level-of-theory: From cb8c345315f136a2779f5ecbedf9278a3a474344 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Tue, 12 Dec 2023 10:36:03 +0100 Subject: [PATCH 21/25] Fixed some function descriptions --- TCutility/results/orca.py | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 50ec01f3..227428da 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -15,7 +15,7 @@ def get_calc_files(calc_dir: str) -> Result: calc_dir: path pointing to the desired calculation Returns: - Dictionary containing filenames and paths + Result object containing filenames and paths ''' # collect all files in the current directory and subdirectories files = [] @@ -45,7 +45,7 @@ def get_version(info: Result) -> Result: info: Result object containing ORCA calculation settings. Returns: - :Dictionary containing results about the ORCA version: + :Result object containing results about the ORCA version: - **full (str)** – the full version string as written by ORCA. - **major (str)** – major ORCA version. @@ -166,7 +166,7 @@ def get_level_of_theory(info: Result) -> Result: info: Result object containing ORCA calculation settings. Returns: - :Dictionary containing information about the level-of-theory: + :Result object containing information about the level-of-theory: - **summary (str)** - a summary string that gives the level-of-theory in a human-readable format. - **basis.type (str)** - the size/type of the basis-set. @@ -205,12 +205,12 @@ def get_calc_settings(info: Result) -> Result: :Result object containing properties from the ORCA calculation: - **task (str)** – the task that was set for the calculation. - - **relativistic (bool)** – whether or not relativistic effects were enabled. - - **unrestricted_sfos (bool)** – whether or not SFOs are treated in an unrestricted manner. - - **unrestricted_mos (bool)** – whether or not MOs are treated in an unrestricted manner. - - **symmetry.group (str)** – the symmetry group selected for the molecule. - - **symmetry.labels (list[str])** – the symmetry labels associated with the symmetry group. - - **used_regions (bool)** – whether regions were used in the calculation. + - **unrestricted (bool)** – whether or not the wavefunction is treated in an unrestricted manner. + - **used_qros (bool)** - whether the reference wavefunction is transformed to a QRO wavefunction. + - **frequencies (bool)** - whether vibrational frequencies were calculated. + - **charge (int)** - the charge of the molecular system. + - **spin_polarization (int)** - the spin-polarization of the molecular system. + - **multiplicity (int)** - the multiplicity of the molecular system. ''' assert info.engine == 'orca', f'This function reads ORCA data, not {info.engine} data' @@ -324,7 +324,7 @@ def get_info(calc_dir: str) -> Result: calc_dir: path pointing to the desired calculation. Returns: - :Dictionary containing results about the calculation and AMS: + :Result object containing results about the calculation and AMS: - **version (Result)** – information about the AMS version used, see :func:`get_version`. - **files (Result)** - paths to files that are important for this calculation. From 3d8d0dda90f417199395a273547ae5308bd8f974 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Tue, 12 Dec 2023 10:37:27 +0100 Subject: [PATCH 22/25] Fixed an issue where molecules were not being read --- TCutility/results/orca.py | 1 + 1 file changed, 1 insertion(+) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 227428da..f8f19853 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -102,6 +102,7 @@ def get_input(info: Result) -> Result: curr_section = None read_system = False system_lines = [] + coordinates = None for line in lines: line = line.strip() From ce7851e565fdcd942656f5438528eff173c9d0f8 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Tue, 12 Dec 2023 10:37:34 +0100 Subject: [PATCH 23/25] Fixed an issue where molecules were not being read --- TCutility/results/orca.py | 1 - 1 file changed, 1 deletion(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index f8f19853..487bee62 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -139,7 +139,6 @@ def get_input(info: Result) -> Result: ret.system.coordinate_system = 'internal' elif coordinates == 'xyzfile': ret.system.coordinate_system = 'cartesian' - # ret.system.coordinate_file = read_system = False ret.system.charge = charge ret.system.multiplicity = multiplicity From 0ca5b71f47604e91bac89d3d4f884777f34402ae Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Tue, 12 Dec 2023 10:37:53 +0100 Subject: [PATCH 24/25] Removed cc-pVSZ and added cc-pV5Z --- TCutility/results/orca.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 487bee62..9b38e309 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -185,7 +185,7 @@ def get_level_of_theory(info: Result) -> Result: ret.method = method break - for bs in ['cc-pVSZ', 'cc-pVDZ', 'cc-pVTZ', 'cc-pVQZ', 'aug-cc-pVSZ', 'aug-cc-pVDZ', 'aug-cc-pVTZ', 'aug-cc-pVQZ']: + for bs in ['cc-pVDZ', 'cc-pVTZ', 'cc-pVQZ', 'cc-pV5Z', 'aug-cc-pVDZ', 'aug-cc-pVTZ', 'aug-cc-pVQZ', 'aug-cc-pV5Z']: if bs.lower() in main: ret.basis.type = bs From d78a0f04144cfeb0c7b87fcdb4951da4aea3cd09 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Tue, 12 Dec 2023 14:09:54 +0100 Subject: [PATCH 25/25] If the job does not construct a new output molecule, simply set it as a copy of the input molecule --- TCutility/results/orca.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/TCutility/results/orca.py b/TCutility/results/orca.py index 9b38e309..cfff25cb 100644 --- a/TCutility/results/orca.py +++ b/TCutility/results/orca.py @@ -314,6 +314,8 @@ def get_molecules(info: Result) -> Result: sym, x, y, z = coord.split() ret.output.add_atom(plams.Atom(symbol=sym, coords=[float(x), float(y), float(z)])) + if len(ret.output.atoms) == 0: + ret.output = ret.input.copy() return ret