diff --git a/.github/workflows/cclib_pytest.yml b/.github/workflows/cclib_pytest.yml index 0d8a0d2e5..6c407df8e 100644 --- a/.github/workflows/cclib_pytest.yml +++ b/.github/workflows/cclib_pytest.yml @@ -10,7 +10,11 @@ jobs: runs-on: ubuntu-20.04 strategy: matrix: - container: ['shivupa/cclib-ci:py36', 'shivupa/cclib-ci:py37', 'shivupa/cclib-ci:py38'] + container: + - 'shivupa/cclib-ci:py37-edge' + - 'shivupa/cclib-ci:py38-edge' + - 'shivupa/cclib-ci:py39-edge' + - 'shivupa/cclib-ci:py310-edge' container: image: ${{ matrix.container }} defaults: @@ -24,7 +28,7 @@ jobs: git config --global --add safe.directory /__w/cclib/cclib - name: Prepare conda environment run: | - echo "/env/bin" >> $GITHUB_PATH + echo "/opt/conda/envs/cclib/bin" >> $GITHUB_PATH - name: Install cclib run: | python -m pip install . diff --git a/ANNOUNCE b/ANNOUNCE index 9f4969089..e2930d7db 100644 --- a/ANNOUNCE +++ b/ANNOUNCE @@ -1,6 +1,4 @@ -On behalf of the cclib development team, we are pleased to announce the release of cclib 1.7.1, which is now available for download from https://cclib.github.io. This is a major update to version 1.6.4 that drops support for Python 2, and includes several small improvements. - -WARNING: Support for Python 2 is dropped in this version. +On behalf of the cclib development team, we are pleased to announce the release of cclib 1.7.2, which is now available for download from https://cclib.github.io. This is a minor release with several small changes and improvements. cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from 15 different programs: ADF, DALTON, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, MOLCAS, MOPAC, NWChem, ORCA, Psi, QChem and Turbomole. diff --git a/CHANGELOG b/CHANGELOG index d2e6e02da..8f0fb3011 100644 --- a/CHANGELOG +++ b/CHANGELOG @@ -1,3 +1,17 @@ +Changes in cclib-1.7.2 + +Features: + * Support vibfreqs, vibirs, etenergies, etsyms, etoscs and etsecs for NWChem (BenoitDamota) + * Support temperature, pressure, enthalpy, entropy, zpve and electronic_thermal_energy for NWChem (BenoitDamota) + * Better metadata support for point group detection + * Updated code and test file versions to QChem 5.4 and ORCA 5.0 + +Bugfixes: + * Fixed parsing mpenergies for optimization for Turbomole (Oliver Lee) + * Fixed ccenergies for Gaussian (Oliver Lee) + * Fixed oscillator strengths for ORCA (Felix Plasser) + * Fixed units of parsed MO energies for fchk + Changes in cclib-1.7.1 Features: diff --git a/INSTALL b/INSTALL deleted file mode 100644 index 60f866558..000000000 --- a/INSTALL +++ /dev/null @@ -1,73 +0,0 @@ -== cclib installation instructions == - -=== Requirements === - -Before you install cclib, you need to make sure that you have the following: -* Python (version 3.0 and up, although 2.7 will still work) -* NumPy (at least version 1.5 is recommended). - -Python is an open-source programming language available from http://www.python.org and it is included in many Linux distributions. In Debian it is installed as follows: (as root) - - apt-get install python python-dev - -NumPy (Numerical Python) adds a fast array facility to Python and is available from http://www.numpy.org. Windows users should use the most recent NumPy installation for the Python version they have (2.4, 2.5). Linux users are recommended to find a binary package for their distribution. In Debian it is installed as follows: (as root) - - apt-get install python-numpy - -Note: Numeric (the old version of Numerical Python) is not supported by the Numerical Python developers and is not supported by cclib. - -To test whether Python is on the PATH, open a command prompt window and type: - - python - -If Python is not on the PATH and you use Windows, add the full path to the directory containing it to the end of the PATH variable under Control Panel/System/Advanced Settings/Environment Variables. If you use Linux and Python is not on the PATH, put/edit the appropriate line in your .bashrc or similar startup file. - -To test, try importing NumPy at the Python prompt. You should see something similar to the following: - - $ python3 - Python 3.8.2 (default, Apr 27 2020, 21:31:18) - [GCC 9.3.0] on linux - Type "help", "copyright", "credits" or "license" for more information. - >>> import numpy - >>> numpy.__version__ - '1.7.1' - -(To exit, press CTRL+Z in Windows or CTRL+D in Linux) - -=== Installing cclib === - -On Debian, Ubuntu and other derived Linux distribution, cclib can be quickly installed with the command: - - aptitude install cclib - -The version installed from a distribuion might not be the most recent one. To install the most recent version, first download the source code of cclib. Extract the cclib tar file or zip file at an appropriate location, which we will call INSTALLDIR. Open a command prompt and change directory to INSTALLDIR. Next, run the following commands: - - python setup.py build - python setup.py install (as root) - -To test, trying importing cclib at the Python prompt. You should see something similar to the following: - - $ python3 - Python 3.8.2 (default, Apr 27 2020, 21:31:18) - [GCC 9.3.0] on linux - Type "help", "copyright", "credits" or "license" for more information. - Press ESC for command-line completion (twice for guesses). - History is saved to ~/.pyhistory. - >>> import cclib - >>> cclib.__version__ - '1.7.1' - -To run the unit tests, change directory into INSTALLDIR/test and run the following command: - - python testall.py - -This tests the program using the example data files included in the INSTALLDIR/data directory. - -=== What next? === - -* Read the documentation at: - http://cclib.github.io -* Read the list and specifications of the extracted data at: - http://cclib.github.io/data.html -* Send any questions to the cclib-users mailing list at: - https://lists.sourceforge.net/lists/listinfo/cclib-users. diff --git a/THANKS b/THANKS index 4cc9a9158..97cac326a 100644 --- a/THANKS +++ b/THANKS @@ -1,12 +1,17 @@ Core developers: Eric J. Berquist +Minsik Cho +Amanda Dumi +Felipe S. Schneider Geoff Hutchison Karol M. Langner Noel M. O'Boyle (retired) Adam L. Tenderholt +Shiv Upadhyay Developers that have added at least ~1K SLOC: Sagar Gaur +Oliver Lee Sanjeed Schamnad Kunal Sharma Casper Steinmann @@ -17,31 +22,41 @@ Nuno Bandeira -- for bug reporting Björn Baumeier -- for bug reporting Dermot Brougham -- for bug reporting bwang2453 -- for patches and new features +Javier Cerezo -- for patches Avril Coghlan -- for designing the cclib logo Ramon Crehuet -- for new features +Michael D'Addario -- for fixes Björn Dahlgren -- for bug reporting Yafei Dai -- for bug reporting Abhishek Dey -- for bug reporting Matt Ernst -- for patches Clyde Fare -- for bug reporting and patches +Elliot Farrar -- for fixes +froessler -- for cleanups Christos Garoufalis -- for bug reporting Alessandro Genova - for patches and fixes -Sagar Gaur -- for patches glideht -- for bug reporting Edward Holland -- for patches Karen Hemelsoet -- for bug reporting Ian Hovell -- for bug reporting Julien Idé -- for bug reporting csjacky -- for bug reporting +Peter St. John -- for patches Russell Johnson -- for providing CCCBDB (NIST) logfiles Jerome Kieffer -- for bug reporting +kuriba -- for patches +Cyrille Lavigne - for documentation Greg Magoon -- for bug reporting and patches +Alex Maldonado -- for fixes Scott McKechnie -- for bug reporting mkrompiec -- for contributing test files mwykes -- for bug reporting and patches Alexis Otero-Calvis -- for bug reporting +Daniele Padula -- for patches Rob Paton -- for creating and running Jaguar test jobs Martin Peeks -- for patches +Waylon Peng -- for fixes and improvements +Mark Perri -- for patches Felix Plasser -- for fixes, patches and contributing files Martin Rahm -- for bug reporting Peter Reinholdt - for patches @@ -50,18 +65,24 @@ Jaime Rodríguez-Guerra - for patches Tamilmani S -- for bug reporting Melchor Sanchez -- for bug reporting Alex Schild -- for ideas and contributing test files -Felipe S. S. Schneider - for fixes Jen Schwartz -- for helping create and run Jaguar 6.0 test jobs +shijunang -- for patches +Chikashi Shinagawa -- for patches +simonaxelrod -- for fixes Tiago Silva -- for bug reporting +James E T Smith -- for fixes Pavel Solntsev -- for bug reporting +srtlg -- for fixes Ben Stein -- for patches Maxim Stolyarchuk - for patches Adam Swanson -- for bug reporting Joe Townsend -- for contributing multiple GAMESS files to test on -Shiv Upadhyay -- for patches and fixes Chengju Wang -- for bug reporting -Andrew Warden -- for bug reporting +Andrew Warden -- for bug reportint +Hubert Weißmann -- for fixes +Dustin Wheeler -- for fixes Samuel Wilson -- for bug reporting +Dave Z. -- for patches Fedor Zhuravlev -- for patches Please let us know if we have omitted someone from this list. diff --git a/cclib/__init__.py b/cclib/__init__.py index f477c8152..5a26ef2d1 100644 --- a/cclib/__init__.py +++ b/cclib/__init__.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- # -# Copyright (c) 2021, the cclib development team +# Copyright (c) 2022, the cclib development team # # This file is part of cclib (http://cclib.github.io) and is distributed under # the terms of the BSD 3-Clause License. @@ -25,7 +25,7 @@ as well as example methods that take parsed data as input. """ -__version__ = "1.7.1" +__version__ = "1.7.2" from cclib import parser from cclib import progress diff --git a/cclib/method/ddec.py b/cclib/method/ddec.py index bd786d780..085033768 100644 --- a/cclib/method/ddec.py +++ b/cclib/method/ddec.py @@ -712,7 +712,11 @@ def _converge_phi(self, phiA, superscript, atomi): candidates_phi = [phiA] candidates_bigphi = [bigphiA] + it_max = 200 + curr_it = 0 + while phiA <= 0: + curr_it += 1 # Iterative algorithm until convergence # Refer to S101 in doi: 10.1039/c6ra04656h if superscript == 1: @@ -736,6 +740,10 @@ def _converge_phi(self, phiA, superscript, atomi): candidates_phi.append(phiA) candidates_bigphi.append(bigphiA) + if curr_it == it_max: + self.logger.info("Hit iteration max") + break + return candidates_phi, candidates_bigphi def _parabolic_fit(self, pseudodensity, superscript, atomi): diff --git a/cclib/parser/adfparser.py b/cclib/parser/adfparser.py index a5f9f1224..1bc10692f 100644 --- a/cclib/parser/adfparser.py +++ b/cclib/parser/adfparser.py @@ -166,7 +166,7 @@ def extract(self, inputfile, line): # this with the previous block, if possible. if line[:6] == "Create": while line[:5] != "title" and "NO TITLE" not in line: - line = inputfile.next() + line = next(inputfile) if line[1:10] == "Symmetry:": info = line.split() @@ -322,17 +322,17 @@ def extract(self, inputfile, line): self.skip_line(inputfile, 'blank') - line = inputfile.next() + line = next(inputfile) while line.strip(): colline = line assert colline.split()[0] == "column" columns = [int(i) for i in colline.split()[1:]] - rowline = inputfile.next() + rowline = next(inputfile) assert rowline.strip() == "row" - line = inputfile.next() + line = next(inputfile) while line.strip(): i = int(line.split()[0]) @@ -342,9 +342,9 @@ def extract(self, inputfile, line): overlaps[k-1][i-1] = o overlaps[i-1][k-1] = o - line = inputfile.next() + line = next(inputfile) - line = inputfile.next() + line = next(inputfile) # Now all values should be parsed, and so no Nones remaining. assert all([all([x is not None for x in ao]) for ao in overlaps]) @@ -954,23 +954,23 @@ def extract(self, inputfile, line): # # There will be some text, followed by a line: # # (power of) X Y Z R Alpha on Atom # while not line[1:11] == "(power of)": -# line = inputfile.next() -# dashes = inputfile.next() -# blank = inputfile.next() -# line = inputfile.next() +# line = next(inputfile) +# dashes = next(inputfile) +# blank = next(inputfile) +# line = next(inputfile) # # There will be two blank lines when there are no more atom types. # while line.strip() != "": # atoms = [int(i)-1 for i in line.split()[1:]] # for n in range(len(atoms)): # self.atombasis.append([]) -# dashes = inputfile.next() -# line = inputfile.next() +# dashes = next(inputfile) +# line = next(inputfile) # while line.strip() != "": # indices = [int(i)-1 for i in line.split()[5:]] # for i in range(len(indices)): # self.atombasis[atoms[i]].append(indices[i]) -# line = inputfile.next() -# line = inputfile.next() +# line = next(inputfile) +# line = next(inputfile) if line[48:67] == "SFO MO coefficients": diff --git a/cclib/parser/daltonparser.py b/cclib/parser/daltonparser.py index 7f19063ae..f842aaee3 100644 --- a/cclib/parser/daltonparser.py +++ b/cclib/parser/daltonparser.py @@ -530,7 +530,7 @@ def extract(self, inputfile, line): self.skip_lines(inputfile, ['d', 'b']) - line = inputfile.next() + line = next(inputfile) self.symcounts = [int(c) for c in line.split(':')[1].split()] self.symlabels = [] @@ -540,7 +540,7 @@ def extract(self, inputfile, line): # If the number of orbitals for a symmetry is zero, the printout # is different (see MP2 unittest logfile for an example). - line = inputfile.next() + line = next(inputfile) if sc == 0: assert "No orbitals in symmetry" in line @@ -549,7 +549,7 @@ def extract(self, inputfile, line): self.symlabels.append(line.split()[1]) self.skip_line(inputfile, 'blank') for i in range(sc): - orbital = inputfile.next() + orbital = next(inputfile) if "Starting in Wave Function Section (SIRIUS)" in line: self.section = "SIRIUS" diff --git a/cclib/parser/data.py b/cclib/parser/data.py index 0813a7e86..6f0b4447f 100644 --- a/cclib/parser/data.py +++ b/cclib/parser/data.py @@ -75,6 +75,7 @@ class ccData: optstatus -- optimization status for each set of atomic coordinates (array[1]) polarizabilities -- (dipole) polarizabilities, static or dynamic (list of arrays[2]) pressure -- pressure used for Thermochemistry (float, atm) + rotconsts -- rotational constants (array[2], GHz) scancoords -- geometries of each scan step (array[3], angstroms) scanenergies -- energies of potential energy surface (list) scannames -- names of variables scanned (list of strings) @@ -166,8 +167,8 @@ class ccData: "point_group": Attribute(str, 'symmetry point group', 'properties:rotational'), "polarizabilities": Attribute(list, 'polarizabilities', 'N/A'), "pressure": Attribute(float, 'pressure', 'properties'), - "roconst": Attribute(numpy.ndarray, 'rotational constants', 'properties:rotational'), - "rotemp": Attribute(numpy.ndarray, 'rotational temperatures', 'properties:rotational'), + "rotconsts": Attribute(numpy.ndarray, 'rotational constants', 'atoms:coords:rotconsts'), + "rottemp": Attribute(numpy.ndarray, 'rotational temperatures', 'properties:rotational'), "s2_after_anni": Attribute(numpy.ndarray, 'S2 after annihilation', 'optimization'), "s2_after_anni_fin": Attribute(float, 'S2 after annihilation', 'properties'), "s2_before_anni": Attribute(numpy.ndarray, 'S2 before annihilation', 'optimization'), diff --git a/cclib/parser/gamessukparser.py b/cclib/parser/gamessukparser.py index 2fade3d29..5814eac80 100644 --- a/cclib/parser/gamessukparser.py +++ b/cclib/parser/gamessukparser.py @@ -721,13 +721,13 @@ def extract(self, inputfile, line): occupations = [] self.skip_line(inputfile, "blank") - line = inputfile.next() + line = next(inputfile) while line.strip(): occupations += map(float, line.split()) self.skip_line(inputfile, "blank") - line = inputfile.next() + line = next(inputfile) self.set_attribute('nooccnos', occupations) diff --git a/cclib/parser/gaussianparser.py b/cclib/parser/gaussianparser.py index 6316bfc04..684834a44 100644 --- a/cclib/parser/gaussianparser.py +++ b/cclib/parser/gaussianparser.py @@ -99,6 +99,9 @@ def before_parsing(self): # Do we have high-precision polarizabilities printed from a # dedicated `polar` job? If so, avoid duplicate parsing. self.hp_polarizabilities = False + + # Used to estimate wall times from CPU times. + self.num_cpu = 1 def after_parsing(self): # atomcoords are parsed as a list of lists but it should be an array @@ -139,6 +142,8 @@ def after_parsing(self): self.atomcoords = self.atomcoords[:last_point + 1] if hasattr(self, 'inputcoords'): self.inputcoords = self.inputcoords[:last_point + 1] + if hasattr(self, "rotconsts"): + self.rotconsts = self.rotconsts[:last_point + 1] # If we parsed high-precision vibrational displacements, overwrite # lower-precision displacements in self.vibdisps @@ -166,6 +171,13 @@ def after_parsing(self): if hasattr(self, "ccenergy"): self.append_attribute("ccenergies", utils.convertor(self.ccenergy, "hartree", "eV")) del self.ccenergy + + # If we have cpu times but no wall-times, we can calculate the later based on the number of CPUs used. + if "cpu_time" in self.metadata and "wall_time" not in self.metadata: + self.metadata['wall_time'] = [] + for cpu_time in self.metadata['cpu_time']: + self.metadata['wall_time'].append(cpu_time / self.num_cpu) + def extract(self, inputfile, line): """Extract information from the file object inputfile.""" @@ -226,7 +238,7 @@ def extract(self, inputfile, line): self.updateprogress(inputfile, "Symbolic Z-matrix", self.fupdate) - line = inputfile.next() + line = next(inputfile) while line.split()[0] == 'Charge': # For the supermolecule, we can parse the charge and multicplicity. @@ -243,7 +255,7 @@ def extract(self, inputfile, line): if line.strip()[-13:] == "model system.": self.nmodels = getattr(self, 'nmodels', 0) + 1 - line = inputfile.next() + line = next(inputfile) # The remaining part will allow us to get the atom count. # When coordinates are given, there is a blank line at the end, but if @@ -254,7 +266,7 @@ def extract(self, inputfile, line): natom = 0 while line.split() and not "Variables" in line and not "Leave Link" in line: natom += 1 - line = inputfile.next() + line = next(inputfile) self.set_attribute('natom', natom) # Continuing from above, there is not always a symbolic matrix, for example @@ -317,7 +329,7 @@ def extract(self, inputfile, line): self.reference = [0.0, 0.0, 0.0] self.moments = [self.reference] - tokens = inputfile.next().split() + tokens = next(inputfile).split() # split - dipole would need to be *huge* to fail a split # and G03 and G09 use different spacing if len(tokens) >= 6: @@ -337,7 +349,7 @@ def extract(self, inputfile, line): # XX= -6.1213 YY= -4.2950 ZZ= -5.4175 quadrupole = {} for j in range(2): # two rows - line = inputfile.next() + line = next(inputfile) if line[22] == '=': # g03 file for i in (1, 18, 35): quadrupole[line[i:i+4]] = float(line[i+5:i+16]) @@ -366,7 +378,7 @@ def extract(self, inputfile, line): # YYZ= -0.5848 XYZ= 0.0000 octapole = {} for j in range(2): # two rows - line = inputfile.next() + line = next(inputfile) if line[22] == '=': # g03 file for i in (1, 18, 35, 52): octapole[line[i:i+4]] = float(line[i+5:i+16]) @@ -375,7 +387,7 @@ def extract(self, inputfile, line): octapole[line[i:i+4]] = float(line[i+5:i+25]) # last line only 2 moments - line = inputfile.next() + line = next(inputfile) if line[22] == '=': # g03 file for i in (1, 18): octapole[line[i:i+4]] = float(line[i+5:i+16]) @@ -406,7 +418,7 @@ def extract(self, inputfile, line): hexadecapole = {} # read three lines worth of 4 moments per line for j in range(3): - line = inputfile.next() + line = next(inputfile) if line[22] == '=': # g03 file for i in (1, 18, 35, 52): hexadecapole[line[i:i+4]] = float(line[i+5:i+16]) @@ -415,7 +427,7 @@ def extract(self, inputfile, line): hexadecapole[line[i:i+4]] = float(line[i+5:i+25]) # last line only 3 moments - line = inputfile.next() + line = next(inputfile) if line[22] == '=': # g03 file for i in (1, 18, 35): hexadecapole[line[i:i+4]] = float(line[i+5:i+16]) @@ -573,7 +585,7 @@ def extract(self, inputfile, line): line = next(inputfile) # Symmetry: point group - if line.strip() == "Symmetry turned off by external request.": + if "Symmetry turned off" in line: self.set_attribute('uses_symmetry', False) if "Full point group" in line: point_group_detected = line.split()[3].lower() @@ -640,7 +652,7 @@ def extract(self, inputfile, line): # we will want to parse the model systems, too, and that is what nmodels could track. if "ONIOM: generating point" in line and line.strip()[-13:] == 'model system.' and getattr(self, 'nmodels', 0) > 0: while not line[1:30] == 'ONIOM: Integrating ONIOM file': - line = inputfile.next() + line = next(inputfile) # With the gfinput keyword, the atomic basis set functions are: # @@ -681,14 +693,14 @@ def extract(self, inputfile, line): if self.counterpoise != 0: return - atom_line = inputfile.next() + atom_line = next(inputfile) self.gfprint = atom_line.split()[0] == "Atom" self.gfinput = not self.gfprint # Note how the shell information is on a separate line for gfinput, # whereas for gfprint it is on the same line as atom information. if self.gfinput: - shell_line = inputfile.next() + shell_line = next(inputfile) shell = [] while len(self.gbasis) < self.natom: @@ -704,7 +716,7 @@ def extract(self, inputfile, line): parameters = [] for ig in range(ngauss): - line = inputfile.next() + line = next(inputfile) parameters.append(list(map(utils.float, line.split()))) for iss, ss in enumerate(subshells): contractions = [] @@ -716,7 +728,7 @@ def extract(self, inputfile, line): shell.append(subshell) if self.gfprint: - line = inputfile.next() + line = next(inputfile) if line.split()[0] == "Atom": atomnum = int(re.sub(r"\D", "", line.split()[1])) if atomnum == len(self.gbasis) + 2: @@ -726,12 +738,12 @@ def extract(self, inputfile, line): else: self.gbasis.append(shell) else: - line = inputfile.next() + line = next(inputfile) if line.strip() == "****": self.gbasis.append(shell) shell = [] - atom_line = inputfile.next() - shell_line = inputfile.next() + atom_line = next(inputfile) + shell_line = next(inputfile) else: shell_line = line @@ -879,7 +891,8 @@ def extract(self, inputfile, line): # Example MP2 output line: # E2 = -0.9505918144D+00 EUMP2 = -0.28670924198852D+03 # Warning! this output line is subtly different for MP3/4/5 runs - if "EUMP2" in line[27:34]: + # Newer versions of gausian introduced a space between 'EUMP2' and '='... + if "EUMP2 =" in line[27:36] or "EUMP2=" in line[27:35]: self.metadata["methods"].append("MP2") if not hasattr(self, "mpenergies"): @@ -890,7 +903,7 @@ def extract(self, inputfile, line): # Example MP3 output line: # E3= -0.10518801D-01 EUMP3= -0.75012800924D+02 - if line[34:39] == "EUMP3": + if line[34:40] == "EUMP3=": self.metadata["methods"].append("MP3") mp3energy = utils.float(line.split("=")[2]) @@ -901,21 +914,21 @@ def extract(self, inputfile, line): # E4(SDQ)= -0.32127241D-02 UMP4(SDQ)= -0.75016013648D+02 # E4(SDTQ)= -0.32671209D-02 UMP4(SDTQ)= -0.75016068045D+02 # Energy for most substitutions is used only (SDTQ by default) - if line[34:42] == "UMP4(DQ)": + if line[34:43] == "UMP4(DQ)=": self.metadata["methods"].append("MP4") mp4energy = utils.float(line.split("=")[2]) line = next(inputfile) - if line[34:43] == "UMP4(SDQ)": + if line[34:44] == "UMP4(SDQ)=": mp4energy = utils.float(line.split("=")[2]) line = next(inputfile) - if line[34:44] == "UMP4(SDTQ)": + if line[34:45] == "UMP4(SDTQ)=": mp4energy = utils.float(line.split("=")[2]) self.mpenergies[-1].append(utils.convertor(mp4energy, "hartree", "eV")) # Example MP5 output line: # DEMP5 = -0.11048812312D-02 MP5 = -0.75017172926D+02 - if line[29:32] == "MP5": + if line[29:34] == "MP5 =": self.metadata["methods"].append("MP5") mp5energy = utils.float(line.split("=")[2]) self.mpenergies[-1].append(utils.convertor(mp5energy, "hartree", "eV")) @@ -1456,7 +1469,9 @@ def extract(self, inputfile, line): groups = p.search(line).groups() self.etenergies.append(utils.convertor(utils.float(groups[1]), "eV", "wavenumber")) self.etoscs.append(utils.float(line.split("f=")[-1].split()[0])) - self.etsyms.append(groups[0].strip()) + # Fix Gaussian's weird capitalisation. + mult, symm = groups[0].strip().split("-") + self.append_attribute("etsyms", "{}-{}".format(mult, self.normalisesym(symm))) line = next(inputfile) @@ -1487,6 +1502,17 @@ def extract(self, inputfile, line): CIScontrib.append([(fromMO, frommoindex), (toMO, tomoindex), percent]) line = next(inputfile) self.etsecs.append(CIScontrib) + + # Skip over 'de-excitation' contributions (these are typically hidden but can be revealed + # by iop(9/40=2)). + while line.find(" <-") >= 0: + # These are not processed atm. + line = next(inputfile) + + # Check if this state is our 'state of interest' (for optimisations etc). + if "This state for optimization and/or second-order correction" in line: + # Index to the current excited state. + self.metadata['opt_state'] = len(self.etenergies) -1 # Electronic transition transition-dipole data # @@ -1707,15 +1733,17 @@ def extract(self, inputfile, line): self.updateprogress(inputfile, "Coefficients", self.fupdate) colmNames = next(inputfile) + + if any(name in colmNames for name in ["Density Matrix:", "DENSITY MATRIX.", "Beta Molecular Orbital Coefficients"]): + # Reached end of mocoeff section early, this implies pop was not full. + self.popregular = True + # We can stop processing. + break if not colmNames.split(): self.logger.warning("Molecular coefficients header found but no coefficients.") break - if base == 0 and int(colmNames.split()[0]) != 1: - # Implies that this is a POP=REGULAR calculation - # and so, only aonames (not mocoeffs) will be extracted - self.popregular = True symmetries = next(inputfile) eigenvalues = next(inputfile) for i in range(self.nbasis): @@ -1746,9 +1774,6 @@ def extract(self, inputfile, line): if base == 0 and not beta: # Do the last update of atombasis self.atombasis.append(atombasis) - if self.popregular: - # We now have aonames, so no need to continue - break if not self.popregular and not beta: self.mocoeffs = mocoeffs @@ -2224,6 +2249,10 @@ def extract_charges_spins(line,prop): if not hasattr(self, 'optdone'): self.optdone = [] self.optdone.append(len(self.optstatus) - 1) + + # Save num CPUs incase we have an old version of Gaussian which doesn't print wall times. + if "Will use up to" in line: + self.num_cpu = int(line.split()[4]) # Extract total elapsed (wall) and CPU job times if line[:14] == ' Elapsed time:' or line[:14] == ' Job cpu time:': @@ -2254,5 +2283,22 @@ def extract_charges_spins(line,prop): except: pass + # Extract Rotational Constants + # Example: + # Rotational constants (GHZ): 3.13081 1.24272 0.88960 + # OR for linear molecules: + # Rotational constants (GHZ): ************ 12.73690 12.73690 + # Note: rotational constant will be converted to wavenumber units (1/cm) to standardize across parsers + if line[:28] == ' Rotational constants (GHZ):': + splits = line[28:].split() + self.append_attribute("rotconsts", [float(splits[i]) for i in (-3, -2, -1)]) + + # Extract Molecular Mass (in amu) + # Example: + # Molecular mass: 128.06260 amu. + if line[:16] == ' Molecular mass:': + splits = line.split() + self.molmass = utils.float(splits[2]) + if line[:31] == ' Normal termination of Gaussian': self.metadata['success'] = True diff --git a/cclib/parser/logfileparser.py b/cclib/parser/logfileparser.py index dcdf725cf..decdf1df3 100644 --- a/cclib/parser/logfileparser.py +++ b/cclib/parser/logfileparser.py @@ -165,7 +165,7 @@ def openlogfile(filename, object=None): if len(filename) == 0: return None - return fileinput.input(filename, openhook=fileinput.hook_compressed) + return FileWrapper(fileinput.input(filename, openhook=fileinput.hook_compressed)) class Logfile(ABC): diff --git a/cclib/parser/mopacparser.py b/cclib/parser/mopacparser.py index c22ddb059..cc05b1595 100644 --- a/cclib/parser/mopacparser.py +++ b/cclib/parser/mopacparser.py @@ -117,10 +117,10 @@ def extract(self, inputfile, line): self.inputcoords = [] self.inputatoms = [] - blankline = inputfile.next() + blankline = next(inputfile) atomcoords = [] - line = inputfile.next() + line = next(inputfile) while len(line.split()) > 6: # MOPAC Version 14.019L 64BITS suddenly appends this block with # "CARTESIAN COORDINATES" block with no blank line. @@ -130,7 +130,7 @@ def extract(self, inputfile, line): yc = float(tokens[4]) zc = float(tokens[6]) atomcoords.append([xc, yc, zc]) - line = inputfile.next() + line = next(inputfile) self.inputcoords.append(atomcoords) @@ -170,16 +170,16 @@ def extract(self, inputfile, line): # note that the last occurence of this in the thermochemistry section has reduced precision, # so we will want to use the 2nd to last instance if line[0:40] == ' ROTATIONAL CONSTANTS IN CM(-1)': - blankline = inputfile.next() - rotinfo = inputfile.next() - if not hasattr(self, "rotcons"): - self.rotcons = [] + blankline = next(inputfile) + rotinfo = next(inputfile) + if not hasattr(self, "rotconsts"): + self.rotconsts = [] broken = rotinfo.split() # leave the rotational constants in Hz a = float(broken[2]) b = float(broken[5]) c = float(broken[8]) - self.rotcons.append([a, b, c]) + self.rotconsts.append([a, b, c]) # Start of the IR/Raman frequency section. # Example: @@ -206,14 +206,14 @@ def extract(self, inputfile, line): self.vibsyms = [] self.vibsyms.append(sym) - line = inputfile.next() + line = next(inputfile) if 'FREQ' in line: if not hasattr(self, 'vibfreqs'): self.vibfreqs = [] freq = float(line.split()[1]) self.vibfreqs.append(freq) - line = inputfile.next() + line = next(inputfile) if 'T-DIPOLE' in line: if not hasattr(self, 'vibirs'): self.vibirs = [] @@ -221,11 +221,11 @@ def extract(self, inputfile, line): # transform to km/mol self.vibirs.append(math.sqrt(tdipole)) - line = inputfile.next() + line = next(inputfile) if 'TRAVEL' in line: pass - line = inputfile.next() + line = next(inputfile) if 'RED. MASS' in line: if not hasattr(self, 'vibrmasses'): self.vibrmasses = [] @@ -241,10 +241,10 @@ def extract(self, inputfile, line): self.moenergies = [] # list of arrays energies = [] - line = inputfile.next() + line = next(inputfile) while len(line.split()) > 0: energies.extend([float(i) for i in line.split()]) - line = inputfile.next() + line = next(inputfile) self.moenergies.append(energies) # todo: diff --git a/cclib/parser/nwchemparser.py b/cclib/parser/nwchemparser.py index 6dc9f8c3d..f1c173b3c 100644 --- a/cclib/parser/nwchemparser.py +++ b/cclib/parser/nwchemparser.py @@ -377,11 +377,11 @@ def extract(self, inputfile, line): self.skip_line(inputfile, 'blank') - indices = [int(i) for i in inputfile.next().split()] + indices = [int(i) for i in next(inputfile).split()] assert indices[0] == len(aooverlaps) + 1 self.skip_line(inputfile, "dashes") - data = [inputfile.next().split() for i in range(self.nbasis)] + data = [next(inputfile).split() for i in range(self.nbasis)] indices = [int(d[0]) for d in data] assert indices == list(range(1, self.nbasis+1)) @@ -828,11 +828,11 @@ def extract(self, inputfile, line): while line.strip(): index, atomname, nuclear, atom = line.split()[:4] shells = line.split()[4:] - charges.append(float(atom)-float(nuclear)) + charges.append(float(nuclear)-float(atom)) line = next(inputfile) self.atomcharges['mulliken'] = charges - # Not the the 'overlap population' as printed in the Mulliken population analysis, + # Note the 'overlap population' as printed in the Mulliken population analysis # is not the same thing as the 'overlap matrix'. In fact, it is the overlap matrix # multiplied elementwise times the density matrix. # @@ -894,15 +894,15 @@ def extract(self, inputfile, line): ncharge = float(ncharge) epop = float(epop) assert iatom == (i+1) - charges.append(epop-ncharge) + charges.append(ncharge-epop) if not hasattr(self, 'atomcharges'): self.atomcharges = {} - if not "mulliken" in self.atomcharges: - self.atomcharges['mulliken'] = charges - else: + if "mulliken" in self.atomcharges: assert max(self.atomcharges['mulliken'] - numpy.array(charges)) < 0.01 - self.atomcharges['mulliken'] = charges + # This is going to be higher precision than "Mulliken analysis of + # the total density". + self.atomcharges['mulliken'] = charges # NWChem prints the dipole moment in atomic units first, and we could just fast forward # to the values in Debye, which are also printed. But we can also just convert them @@ -1167,8 +1167,8 @@ def extract(self, inputfile, line): utils.float(line.split()[8]) + utils.convertor(self.scfenergies[-1], "eV", "hartree"), ) - if line[1:32] == "Zero-Point correction to Energy" and hasattr(self, "scfenergies"): - self.set_attribute("zpve", utils.float(line.split()[8])) + if line[1:32] == "Zero-Point correction to Energy": + self.set_attribute("zpve", float(line.split()[8])) if line[1:29] == "Thermal correction to Energy" and hasattr(self, "scfenergies"): self.set_attribute( "electronic_thermal_energy", @@ -1208,8 +1208,8 @@ def extract(self, inputfile, line): while line.strip().startswith('B=') or line.strip().startswith('C='): roconst.append(float(line.strip().split()[1])*29.9792458) rotemp.append(float(line.strip().split()[4])) - self.set_attribute('roconst', roconst) - self.set_attribute('rotemp', rotemp) + self.set_attribute('rotconsts', roconst) + self.set_attribute('rottemp', rotemp) # NWChem TD-DFT excited states transitions # diff --git a/cclib/parser/orcaparser.py b/cclib/parser/orcaparser.py index 37d2246fe..77d1c3695 100644 --- a/cclib/parser/orcaparser.py +++ b/cclib/parser/orcaparser.py @@ -10,6 +10,7 @@ import re from itertools import zip_longest +import datetime import numpy from packaging.version import parse as parse_version @@ -46,6 +47,12 @@ def before_parsing(self): # Keep track of whether this is a relaxed scan calculation self.is_relaxed_scan = False + + # Flag for whether this calc is DFT. + self.is_DFT = False + + # Used to estimate CPU time from wall time. + self.num_cpu = 1 def after_parsing(self): # ORCA doesn't add the dispersion energy to the "Total energy" (which @@ -75,6 +82,28 @@ def after_parsing(self): ) break self.scfenergies[i] += dispersionenergy + + # ORCA prints singlet and triplet excited states separately, so the energies are out of order. + if hasattr(self, "etenergies"): + prop_names = ("etenergies", "etsyms", "etoscs", "etsecs", "etrotats") + + # First, set energies properly, keeping track of each energy's old index. + energy_index = sorted([(energy, index) for index, energy in enumerate(self.etenergies)], key = lambda energy_index: energy_index[0]) + + props = {} + for prop_name in prop_names: + if hasattr(self, prop_name): + # Check this property and etenergies are the same length (otherwise we can accidentally and silently truncate a list that's too long). + if len(getattr(self, prop_name)) != len(self.etenergies): + raise Exception("Parsed different number of {} ({}) than etenergies ({})".format(prop_name, len(getattr(self, prop_name)), len(self.etenergies))) + + # Reorder based on our mapping. + props[prop_name] = [getattr(self, prop_name)[old_index] for energy, old_index in energy_index] + + # Assign back again + for prop_name in props: + setattr(self, prop_name, props[prop_name]) + def extract(self, inputfile, line): """Extract information from the file object inputfile.""" @@ -88,6 +117,13 @@ def extract(self, inputfile, line): if "SVN: $Rev" in possible_revision_line: version = re.search(r'\d+', possible_revision_line).group() self.metadata["package_version"] += f"+{version}" + + # Extract basis-set info. + # ----- Orbital basis set information ----- + # Your calculation utilizes the basis: cc-pVDZ + if "Your calculation utilizes the basis:" == line[:36]: + self.metadata['basis_set'] = line[37:].strip() + # ================================================================================ # WARNINGS @@ -326,7 +362,13 @@ def splitter(line): self.metadata['symmetry_detected'] = point_group_full self.metadata['symmetry_used'] = point_group_abelian - + + if "Density Functional" == line[1:19]: + self.is_DFT = True + # In theory we could also parse the functional from this section, + # but sadly ORCA doesn't print simple functional names. + + # SCF convergence output begins with: # # -------------- @@ -387,6 +429,7 @@ def splitter(line): line = next(inputfile) energy = utils.convertor(float(line.split()[3]), "hartree", "eV") self.scfenergies.append(energy) + self.metadata['methods'].append('HF' if not self.is_DFT else 'DFT') self._append_scfvalues_scftargets(inputfile, line) @@ -410,6 +453,7 @@ def splitter(line): energy = utils.convertor(self.scfvalues[-1][-1][0], "hartree", "eV") self.scfenergies.append(energy) + self.metadata['methods'].append('HF' if not self.is_DFT else 'DFT') self._append_scfvalues_scftargets(inputfile, line) @@ -611,6 +655,7 @@ def splitter(line): 'ccenergies', utils.convertor(utils.float(line.split()[-1]), 'hartree', 'eV') ) + self.metadata['methods'].append('CCSD') line = next(inputfile) assert line[:23] == 'Singles Norm **1/2' line = next(inputfile) @@ -1060,21 +1105,29 @@ def splitter(line): self.skip_lines(inputfile, ['dashes']) - # ORCA prints -inf for sinle atom free energy. + # ORCA prints -inf for single atom free energy. if self.natom > 1: self.freeenergy = float(line.split()[5]) else: self.freeenergy = self.enthalpy - self.temperature * self.entropy + + if "ORCA TD-DFT/TDA CALCULATION" in line: + # Start of excited states, reset our attributes in case this is an optimised excited state calc + # (or another type of calc where excited states are calculated multiple times). + for attr in ("etenergies", "etsyms", "etoscs", "etsecs", "etrotats"): + if hasattr(self, attr): + delattr(self, attr) # Read TDDFT information if any(x in line for x in ("TD-DFT/TDA EXCITED", "TD-DFT EXCITED")): # Could be singlets or triplets if line.find("SINGLETS") >= 0: - sym = "Singlet" + mult = "Singlet" elif line.find("TRIPLETS") >= 0: - sym = "Triplet" + mult = "Triplet" else: - sym = "Not specified" + # This behaviour matches the output Gaussian produces when it encounters an unfamiliar multiplicity. + mult = "???" etsecs = [] etenergies = [] @@ -1088,7 +1141,6 @@ def splitter(line): while line.find("STATE") >= 0: broken = line.split() etenergies.append(float(broken[7])) - etsyms.append(sym) line = next(inputfile) sec = [] # Contains SEC or is blank @@ -1108,8 +1160,15 @@ def splitter(line): line = next(inputfile) # ORCA 5.0 seems to print symmetry at end of block listing transitions if 'Symmetry' in line: + symm = line.split()[-1] line = next(inputfile) + else: + symm = "" etsecs.append(sec) + if mult != "" and symm != "": + etsyms.append(mult + "-" + symm) + elif mult != "" or symm != "": + etsyms.append(mult + symm) line = next(inputfile) self.extend_attribute('etenergies', etenergies) @@ -1280,9 +1339,58 @@ def energy_intensity(line): etoscs.append(float(intensity)) line = next(inputfile) - - self.set_attribute('etenergies', etenergies) - self.set_attribute('etoscs', etoscs) + + # Some of these sections contain data that we probably do not want to be populating etenergies + # and/or etoscs with. For example, the SOC corrected spectra are for mixed singlet/triplet states, + # so they do not correspond to the symmetries given in etsyms, and the energy values given are + # probably not what the user would expect to find in etenergies anyway? + # Also, there are twice as many SOC states as true spin states, so half of the etenergies wouldn't + # have a symmetry in etsyms at all... + # + # Don't parse from SOC sections. + # ROCIS COMBINED is combination of SOC and ROCIS (we still parse the normal ROCIS section). + if not any([soc_header in name for soc_header in ["SPIN ORBIT CORRECTED", "SOC CORRECTED", "ROCIS COMBINED"]]): + # We need to be careful about how we parse etenergies from these spectrum sections. + # First, and in most cases, energies printed here will be the same as those printed in + # previous sections. The energies in cm-1 aught to match exactly to those parsed previously, + # but other units may have rounding errors. + # Secondly, some methods (ROCIS, CASSCF, SOC to name a few) may only print their final excited state + # energies in this spectrum section, in which case the energies will not match those previously parsed + # (which will be from lower levels of theory that we're not interested in). This means we cannot simply + # ignore the energies printed. Also, in this case we must decide whether to discard other previously + # parsed etdata (etsyms, etsecs etc). + # Thirdly, SOC prints spin-mixed excited state spectra. This is interesting, but does not match the + # number of states or symmetry of data parsed in previous sections, so is not used to overwrite etenergies. + + # If we have no previously parsed etnergies, there's nothing to worry about. + if not hasattr(self, "etenergies"): + self.set_attribute("etenergies", etenergies) + + # Determine if these energies are same as those previously parsed. + # May want to use a smarter comparison? + elif len(etenergies) == len(self.etenergies) and \ + all( + [self.etenergies[index] == etenergy for + index, etenergy in enumerate(etenergies)] + ): + pass + + # New energies. + else: + # Because these energies are new, we do not know if they correspond to the same level of theory + # as the previously parsed etsyms etc. + self.logger.warning( + "New excited state energies encountered in spectrum section, resetting excited state attributes") + + for attr in ("etenergies", "etsyms", "etoscs", "etsecs", "etrotats"): + if hasattr(self, attr): + delattr(self, attr) + + self.set_attribute("etenergies", etenergies) + + self.set_attribute('etoscs', etoscs) + + # Save everything to transprop. self.transprop[name] = (numpy.asarray(etenergies), numpy.asarray(etoscs)) if line.strip() == "CD SPECTRUM": @@ -1881,9 +1989,48 @@ def energy_intensity(line): energy = float(next(inputfile).strip()) self.skip_line(inputfile, 'blank') core_energy = float(next(inputfile).split()[3]) + + if "* Program running with" in line and "parallel MPI-processes *" in line: + # ************************************************************ + # * Program running with 4 parallel MPI-processes * + # * working on a common directory * + # ************************************************************ + self.num_cpu = int(line.split()[4]) if line[:15] == 'TOTAL RUN TIME:': + # TOTAL RUN TIME: 0 days 0 hours 0 minutes 11 seconds 901 msec self.metadata['success'] = True + + # Parse timings. + # We also have timings for individual modules (SCF, MDCI etc) which we could use instead? + time_split = line.split() + days = int(time_split[3]) + hours = int(time_split[5]) + minutes = int(time_split[7]) + seconds = int(time_split[9]) + milliseconds = int(time_split[11]) + + if "wall_time" not in self.metadata: + self.metadata['wall_time'] = [] + if "cpu_time" not in self.metadata: + self.metadata['cpu_time'] = [] + + self.metadata['wall_time'].append(datetime.timedelta( + days = days, + hours = hours, + minutes = minutes, + seconds = seconds, + milliseconds = milliseconds + )) + + self.metadata['cpu_time'].append(datetime.timedelta( + days = days, + hours = hours, + minutes = minutes, + seconds = seconds, + milliseconds = milliseconds + ) * self.num_cpu) + def parse_charge_section(self, line, inputfile, chargestype): """Parse a charge section, modifies class in place diff --git a/cclib/parser/psi4parser.py b/cclib/parser/psi4parser.py index 1f30c4dcd..e637153d5 100644 --- a/cclib/parser/psi4parser.py +++ b/cclib/parser/psi4parser.py @@ -8,6 +8,7 @@ """Parser for Psi4 output files.""" from collections import namedtuple +import re import numpy @@ -44,6 +45,13 @@ def before_parsing(self): # with =>/<= rather than ==>/<==. self.subsection = None + # Regular expression for matching the start of an atomic charges + # section; the second format of the header (with square brackets) is + # for old Psi4 versions. + self.re_atomic_charges_header = re.compile( + r"^\s*(Mulliken|Lowdin|MBIS) Charges(:?: \(a\.u\.\)| \[a\.u\.\]:)" + ) + def after_parsing(self): super(Psi4, self).after_parsing() @@ -650,22 +658,21 @@ def get_normalization_factor(exp, lx, ly, lz): # 1 C 2.99909 2.99909 0.00000 0.00182 # 2 C 2.99909 2.99909 0.00000 0.00182 # ... - for pop_type in ["Mulliken", "Lowdin"]: - if line.strip() == f"{pop_type} Charges: (a.u.)": - if not hasattr(self, 'atomcharges'): - self.atomcharges = {} - header = next(inputfile) + atomic_charges_header = self.re_atomic_charges_header.search(line) + if atomic_charges_header is not None: + if not hasattr(self, 'atomcharges'): + self.atomcharges = {} + while "Center Symbol Alpha" not in line: line = next(inputfile) - while not line.strip(): - line = next(inputfile) + line = next(inputfile) - charges = [] - while line.strip(): - ch = float(line.split()[-1]) - charges.append(ch) - line = next(inputfile) - self.atomcharges[pop_type.lower()] = charges + charges = [] + while line.strip(): + ch = float(line.split()[-1]) + charges.append(ch) + line = next(inputfile) + self.atomcharges[atomic_charges_header.groups()[0].lower()] = charges # This is for the older conventional MP2 code in 4.0b5. mp_trigger = "MP2 Total Energy (a.u.)" diff --git a/cclib/parser/qchemparser.py b/cclib/parser/qchemparser.py index 9a2db3ba9..7078a2adf 100644 --- a/cclib/parser/qchemparser.py +++ b/cclib/parser/qchemparser.py @@ -1404,9 +1404,9 @@ def extract(self, inputfile, line): # This line appears not by default, but only when # `multipole_order` > 4: - line = inputfile.next() + line = next(inputfile) if 'LMN = < X^L Y^M Z^N >' in line: - line = inputfile.next() + line = next(inputfile) # The reference point is always the origin, although normally the molecule # is moved so that the center of charge is at the origin. @@ -1416,15 +1416,15 @@ def extract(self, inputfile, line): # Watch out! This charge is in statcoulombs without the exponent! # We should expect very good agreement, however Q-Chem prints # the charge only with 5 digits, so expect 1e-4 accuracy. - charge_header = inputfile.next() + charge_header = next(inputfile) assert charge_header.split()[0] == "Charge" - charge = float(inputfile.next().strip()) + charge = float(next(inputfile).strip()) charge = utils.convertor(charge, 'statcoulomb', 'e') * 1e-10 # Allow this to change until fragment jobs are properly implemented. # assert abs(charge - self.charge) < 1e-4 # This will make sure Debyes are used (not sure if it can be changed). - line = inputfile.next() + line = next(inputfile) assert line.strip() == "Dipole Moment (Debye)" while "-----" not in line: @@ -1432,14 +1432,14 @@ def extract(self, inputfile, line): # The current multipole element will be gathered here. multipole = [] - line = inputfile.next() + line = next(inputfile) while ("-----" not in line) and ("Moment" not in line): cols = line.split() # The total (norm) is printed for dipole but not other multipoles. if cols[0] == 'Tot': - line = inputfile.next() + line = next(inputfile) continue # Find and replace any 'stars' with NaN before moving on. @@ -1468,7 +1468,7 @@ def extract(self, inputfile, line): m = cols[4*i + 3] multipole.append([lbl, m]) - line = inputfile.next() + line = next(inputfile) # Sort should use the first element when sorting lists, # so this should simply work, and afterwards we just need diff --git a/cclib/parser/turbomoleparser.py b/cclib/parser/turbomoleparser.py index b6b8c6ac4..b202f9a01 100644 --- a/cclib/parser/turbomoleparser.py +++ b/cclib/parser/turbomoleparser.py @@ -5,6 +5,8 @@ # This file is part of cclib (http://cclib.github.io) and is distributed under # the terms of the BSD 3-Clause License. import collections +import scipy.constants +from datetime import timedelta """Parser for Turbomole output files.""" @@ -27,7 +29,7 @@ def __init__(self, atname, basis_name, inputfile): def parse_basis(self, inputfile): i=0 - line=inputfile.next() + line=next(inputfile) while(line[0]!="*"): (nbasis_text, symm)=line.split() @@ -37,13 +39,13 @@ def parse_basis(self, inputfile): coeff_arr=numpy.zeros((nbasis, 2), float) for j in range(0, nbasis, 1): - line=inputfile.next() + line=next(inputfile) (e1_text, e2_text)=line.split() coeff_arr[j][0]=float(e1_text) coeff_arr[j][1]=float(e2_text) self.coefficients.append(coeff_arr) - line=inputfile.next() + line=next(inputfile) class Turbomole(logfileparser.Logfile): """A Turbomole log file.""" @@ -56,6 +58,12 @@ def __init__(self, *args, **kwargs): # A Regex that we use to extract version info. self.version_regex = re.compile(r"TURBOMOLE(?: rev\.)? V([\d]+)[.-]([\d]+)(?:[.-]([\d]))?(?: \( ?([0-9A-z]+) ?\))?") + + # Regexes for parsing timings. + self.days_regex = re.compile(r"([0-9.]*) days") + self.hours_regex = re.compile(r"([0-9.]*) hours") + self.minutes_regex = re.compile(r"([0-9.]*) minutes") + self.seconds_regex = re.compile(r"([0-9.]*) seconds") # A list of previous lines to allow look-behind functionality. self.last_lines = collections.deque([""] * 10, 10) @@ -995,6 +1003,26 @@ def extract(self, inputfile, line): self.append_attribute("etdips", [tdm_x, tdm_y, tdm_z]) + # Mag dips. + while "Magnetic transition dipole moment / i:" not in line: + line = next(inputfile) + line = next(inputfile) + + line = next(inputfile) + tmdm_x = float(line.split()[1]) + line = next(inputfile) + tmdm_y = float(line.split()[1]) + line = next(inputfile) + tmdm_z = float(line.split()[1]) + + # The Turbomole TEDM units are equivalent to bohr-magneton * 0.5a, + # where a is the fine structure constant (~ 1/137) (Thanks to Uwe Huniar for this info). + # Weirdly, this conversion does not seem to exactly match the bohr-magneton value + # printed by turbomole... + self.append_attribute("etmagdips", [i / (0.5 * scipy.constants.alpha) for i in (tmdm_x, tmdm_y, tmdm_z)]) + + + # Excitation energies with ricc2. # +================================================================================+ # | sym | multi | state | CC2 excitation energies | %t1 | %t2 | @@ -1135,7 +1163,17 @@ def extract(self, inputfile, line): # if "oscillator strength (length gauge) :" in line: self.append_attribute("etoscs", utils.float(line.split()[-1])) + + # Parse timings. + if "total cpu-time :" in line: + if "cpu_time" not in self.metadata: + self.metadata['cpu_time'] = [] + self.metadata['cpu_time'].append(self.duration_to_timedelta(line)) + if "total wall-time :" in line: + if "wall_time" not in self.metadata: + self.metadata['wall_time'] = [] + self.metadata['wall_time'].append(self.duration_to_timedelta(line)) # All done for this loop. # Keep track of last lines. @@ -1144,7 +1182,28 @@ def extract(self, inputfile, line): if ": all done ****" in line: # End of module, set success flag. self.metadata['success'] = True - + + def duration_to_timedelta(self, duration_str): + """ + Convert a Turbomole duration string into an equivalent timedelta object. + """ + time_parts = {'days': 0, 'hours': 0, 'minutes': 0, 'seconds': 0} + + for time_part in time_parts: + # Use regex to look for each part in the string. + match = getattr(self, time_part + '_regex').search(duration_str) + if match: + time_parts[time_part] = float(match.group(1)) + + # Build a timedelta from our parts. + duration = timedelta( + days = time_parts['days'], + hours = time_parts['hours'], + minutes = time_parts['minutes'], + milliseconds = time_parts['seconds'] * 1000) + + # All done. + return duration def split_irrep(self, irrep): @@ -1383,33 +1442,33 @@ def extract(self, inputfile, line): if line[0:6] == "$basis": print("Found basis") self.basis_lib=[] - line = inputfile.next() - line = inputfile.next() + line = next(inputfile) + line = next(inputfile) while line[0] != '*' and line[0] != '$': temp=line.split() - line = inputfile.next() + line = next(inputfile) while line[0]=="#": - line = inputfile.next() + line = next(inputfile) self.basis_lib.append(AtomBasis(temp[0], temp[1], inputfile)) - line = inputfile.next() + line = next(inputfile) if line == "$ecp\n": self.ecp_lib=[] - line = inputfile.next() - line = inputfile.next() + line = next(inputfile) + line = next(inputfile) while line[0] != '*' and line[0] != '$': fields=line.split() atname=fields[0] ecpname=fields[1] - line = inputfile.next() - line = inputfile.next() + line = next(inputfile) + line = next(inputfile) fields=line.split() ncore = int(fields[2]) while line[0] != '*': - line = inputfile.next() + line = next(inputfile) self.ecp_lib.append([atname, ecpname, ncore]) if line[0:6] == "$coord": @@ -1423,7 +1482,7 @@ def extract(self, inputfile, line): atomcoords = [] atomnos = [] - line = inputfile.next() + line = next(inputfile) if line[0:5] == "$user": # print "Breaking" return @@ -1434,7 +1493,7 @@ def extract(self, inputfile, line): atomnos.append(self.table.number[atsym]) atomcoords.append([utils.convertor(float(x), "bohr", "Angstrom") for x in temp[0:3]]) - line = inputfile.next() + line = next(inputfile) self.atomcoords.append(atomcoords) self.atomnos = numpy.array(atomnos, "i") @@ -1442,7 +1501,7 @@ def extract(self, inputfile, line): atomcoords = [] atomnos = [] - line = inputfile.next() + line = next(inputfile) while len(line) > 2: temp = line.split() @@ -1450,7 +1509,7 @@ def extract(self, inputfile, line): atomnos.append(self.table.number[atsym]) atomcoords.append([utils.convertor(float(x), "bohr", "Angstrom") for x in temp[0:3]]) - line = inputfile.next() + line = next(inputfile) if not hasattr(self,"atomcoords"): self.atomcoords = [] @@ -1460,32 +1519,32 @@ def extract(self, inputfile, line): if line[0:6] == "$atoms": print("parsing atoms") - line = inputfile.next() + line = next(inputfile) self.atomlist=[] while line[0]!="$": temp=line.split() at=temp[0] atnosstr=temp[1] while atnosstr[-1] == ",": - line = inputfile.next() + line = next(inputfile) temp=line.split() atnosstr=atnosstr+temp[0] # print "Debug:", atnosstr atlist=self.atlist(atnosstr) - line = inputfile.next() + line = next(inputfile) temp=line.split() # print "Debug basisname (temp):",temp basisname=temp[2] ecpname='' - line = inputfile.next() + line = next(inputfile) while(line.find('jbas')!=-1 or line.find('ecp')!=-1 or line.find('jkbas')!=-1): if line.find('ecp')!=-1: temp=line.split() ecpname=temp[2] - line = inputfile.next() + line = next(inputfile) self.atomlist.append( (at, basisname, ecpname, atlist)) @@ -1635,30 +1694,30 @@ def extract(self, inputfile, line): counter=counter+1 if line=="$closed shells\n": - line = inputfile.next() + line = next(inputfile) temp = line.split() occs = int(temp[1][2:]) self.homos = numpy.array([occs-1], "i") if line == "$alpha shells\n": - line = inputfile.next() + line = next(inputfile) temp = line.split() occ_a = int(temp[1][2:]) - line = inputfile.next() # should be $beta shells - line = inputfile.next() # the beta occs + line = next(inputfile) # should be $beta shells + line = next(inputfile) # the beta occs temp = line.split() occ_b = int(temp[1][2:]) self.homos = numpy.array([occ_a-1,occ_b-1], "i") if line[12:24]=="OVERLAP(CAO)": - line = inputfile.next() - line = inputfile.next() + line = next(inputfile) + line = next(inputfile) overlaparray=[] self.aooverlaps=numpy.zeros( (self.nbasis, self.nbasis), "d") while line != " ----------------------\n": temp=line.split() overlaparray.extend(map(float, temp)) - line = inputfile.next() + line = next(inputfile) counter=0 for i in range(0, self.nbasis, 1): @@ -1683,18 +1742,18 @@ def extract(self, inputfile, line): self.mocoeffs=[] for spin in range(unrestricted + 1): # make sure we cover all instances - title = inputfile.next() + title = next(inputfile) while(title[0] == "#"): - title = inputfile.next() + title = next(inputfile) # mocoeffs = numpy.zeros((self.nbasis, self.nbasis), "d") moenergies = [] moarray=[] if spin == 1 and title[0:11] == "$uhfmo_beta": - title = inputfile.next() + title = next(inputfile) while title[0] == "#": - title = inputfile.next() + title = next(inputfile) while(title[0] != '$'): temp=title.split() @@ -1713,12 +1772,12 @@ def extract(self, inputfile, line): while(len(single_mo) 0): self.vibmasses.append(float(temp[2])) - line=inputfile.next() + line=next(inputfile) temp=line.split() if line[5:14] == "frequency": @@ -1765,43 +1824,43 @@ def extract(self, inputfile, line): freqs = [utils.float(f) for f in temp[1:]] self.vibfreqs.extend(freqs) - line=inputfile.next() - line=inputfile.next() + line=next(inputfile) + line=next(inputfile) syms=line.split() self.vibsyms.extend(syms[1:]) - line=inputfile.next() - line=inputfile.next() - line=inputfile.next() - line=inputfile.next() + line=next(inputfile) + line=next(inputfile) + line=next(inputfile) + line=next(inputfile) temp=line.split() irs = [utils.float(f) for f in temp[2:]] self.vibirs.extend(irs) - line=inputfile.next() - line=inputfile.next() - line=inputfile.next() - line=inputfile.next() + line=next(inputfile) + line=next(inputfile) + line=next(inputfile) + line=next(inputfile) x=[] y=[] z=[] - line=inputfile.next() + line=next(inputfile) while len(line) > 1: temp=line.split() x.append(map(float, temp[3:])) - line=inputfile.next() + line=next(inputfile) temp=line.split() y.append(map(float, temp[1:])) - line=inputfile.next() + line=next(inputfile) temp=line.split() z.append(map(float, temp[1:])) - line=inputfile.next() + line=next(inputfile) # build xyz vectors for each mode @@ -1811,7 +1870,7 @@ def extract(self, inputfile, line): disp.append( [x[j][i], y[j][i], z[j][i]]) self.vibdisps.append(disp) -# line=inputfile.next() +# line=next(inputfile) def after_parsing(self): diff --git a/data/NWChem/basicNWChem7.0/C_bigbasis.in b/data/NWChem/basicNWChem7.0/C_bigbasis.in new file mode 100644 index 000000000..5cabbb527 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/C_bigbasis.in @@ -0,0 +1,11 @@ + start carbon + title "C atom" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + end + basis + * library aug-cc-pVQZ + end + task scf + diff --git a/data/NWChem/basicNWChem7.0/C_bigbasis.out b/data/NWChem/basicNWChem7.0/C_bigbasis.out new file mode 100644 index 000000000..a85667ccc --- /dev/null +++ b/data/NWChem/basicNWChem7.0/C_bigbasis.out @@ -0,0 +1,600 @@ + argument 1 = C_bigbasis.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:17:37 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = C_bigbasis.in + prefix = carbon. + data base = ./carbon.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + C atom + ------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 -0.00000000 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + C 0.00000000 -0.00000000 0.00000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pVQZ on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.39800000E+04 0.000091 + 1 S 5.08900000E+03 0.000704 + 1 S 1.15700000E+03 0.003693 + 1 S 3.26600000E+02 0.015360 + 1 S 1.06100000E+02 0.052929 + 1 S 3.81100000E+01 0.147043 + 1 S 1.47500000E+01 0.305631 + 1 S 6.03500000E+00 0.399345 + 1 S 2.53000000E+00 0.217051 + + 2 S 3.39800000E+04 -0.000019 + 2 S 5.08900000E+03 -0.000151 + 2 S 1.15700000E+03 -0.000785 + 2 S 3.26600000E+02 -0.003324 + 2 S 1.06100000E+02 -0.011512 + 2 S 3.81100000E+01 -0.034160 + 2 S 1.47500000E+01 -0.077173 + 2 S 6.03500000E+00 -0.141493 + 2 S 2.53000000E+00 -0.118019 + + 3 S 7.35500000E-01 1.000000 + + 4 S 2.90500000E-01 1.000000 + + 5 S 1.11100000E-01 1.000000 + + 6 S 4.14500000E-02 1.000000 + + 7 P 3.45100000E+01 0.005378 + 7 P 7.91500000E+00 0.036132 + 7 P 2.36800000E+00 0.142493 + + 8 P 8.13200000E-01 1.000000 + + 9 P 2.89000000E-01 1.000000 + + 10 P 1.00700000E-01 1.000000 + + 11 P 3.21800000E-02 1.000000 + + 12 D 1.84800000E+00 1.000000 + + 13 D 6.49000000E-01 1.000000 + + 14 D 2.28000000E-01 1.000000 + + 15 D 7.66000000E-02 1.000000 + + 16 F 1.41900000E+00 1.000000 + + 17 F 4.85000000E-01 1.000000 + + 18 F 1.87000000E-01 1.000000 + + 19 G 1.01100000E+00 1.000000 + + 20 G 4.24000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pVQZ 20 105 6s5p4d3f2g + + + NWChem SCF Module + ----------------- + + + C atom + + + + ao basis = "ao basis" + functions = 105 + atoms = 1 + closed shells = 3 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./carbon.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pVQZ 20 105 6s5p4d3f2g + + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -37.67212527 + + Non-variational initial energy + ------------------------------ + + Total energy = -37.316033 + 1-e energy = -50.422595 + 2-e energy = 13.106562 + HOMO = -0.079258 + LUMO = -0.079258 + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./carbon.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 122 Max. records in file = 507882 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.216D+04 #integrals = 2.375D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 3 moved= 8 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -37.5688058794 4.90D-01 1.78D-01 0.4 + 2 -37.6026156044 1.46D-01 6.13D-02 0.4 + 3 -37.6045955930 2.99D-03 1.16D-03 0.5 + 4 -37.6045963874 8.86D-06 4.00D-06 0.6 + + + Final RHF results + ------------------ + + Total SCF energy = -37.604596387448 + One-electron energy = -50.311751325964 + Two-electron energy = 12.707154938516 + Nuclear repulsion energy = 0.000000000000 + + Time for solution = 0.4s + + + Final eigenvalues + ----------------- + + 1 + 1 -11.3648 + 2 -0.7255 + 3 -0.3584 + 4 0.0186 + 5 0.0186 + 6 0.0485 + 7 0.0794 + 8 0.0951 + 9 0.0951 + 10 0.2075 + 11 0.2193 + 12 0.2193 + 13 0.2278 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-7.255323D-01 + MO Center= 4.4D-16, -1.1D-15, -3.7D-16, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.739716 1 C s 2 0.338000 1 C s + 3 0.220047 1 C s 5 0.188087 1 C s + + Vector 3 Occ=2.000000D+00 E=-3.583778D-01 + MO Center= -5.1D-15, 7.9D-15, 4.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.232791 1 C px 10 0.218958 1 C px + 15 -0.209468 1 C pz 12 -0.197020 1 C pz + 14 -0.195651 1 C py 11 -0.184025 1 C py + + Vector 4 Occ=0.000000D+00 E= 1.855930D-02 + MO Center= 2.3D-16, -2.3D-15, -4.7D-15, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.449665 1 C py 21 -0.417974 1 C pz + 11 0.195101 1 C py 12 -0.181351 1 C pz + 74 0.170724 1 C fyzz 73 -0.161843 1 C fyyz + 72 0.157118 1 C fyyy 67 0.154123 1 C fxxy + + Vector 5 Occ=0.000000D+00 E= 1.855930D-02 + MO Center= -1.9D-14, -1.2D-14, -1.4D-14, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.476550 1 C px 21 0.284455 1 C pz + 20 0.262470 1 C py 10 0.206766 1 C px + 69 0.176760 1 C fxyy 71 0.177259 1 C fxzz + 66 0.163262 1 C fxxx + + Vector 6 Occ=0.000000D+00 E= 4.854699D-02 + MO Center= -3.0D-14, 2.3D-13, 8.8D-14, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 7.640961 1 C s 4 -3.364332 1 C s + 40 -2.240417 1 C dxx 43 -2.232926 1 C dyy + 45 -2.235561 1 C dzz 34 -1.378742 1 C dxx + 37 -1.383980 1 C dyy 39 -1.382138 1 C dzz + 5 0.995798 1 C s 94 0.704190 1 C gxxyy + + Vector 7 Occ=0.000000D+00 E= 7.943320D-02 + MO Center= 1.0D-13, -9.8D-14, -9.0D-14, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.609938 1 C px 18 -1.448637 1 C pz + 17 -1.353086 1 C py 19 -0.990401 1 C px + 21 0.891172 1 C pz 20 0.832391 1 C py + 66 -0.688399 1 C fxxx 69 -0.684601 1 C fxyy + 71 -0.683550 1 C fxzz 75 0.620009 1 C fzzz + + Vector 8 Occ=0.000000D+00 E= 9.506261D-02 + MO Center= -6.9D-15, -5.2D-14, 3.5D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.385818 1 C py 18 -1.953105 1 C pz + 20 -1.163363 1 C py 21 0.952365 1 C pz + 67 -0.952055 1 C fxxy 72 -0.951735 1 C fyyy + 74 -0.948684 1 C fyzz 14 0.885126 1 C py + 68 0.780269 1 C fxxz 75 0.779348 1 C fzzz + + Vector 9 Occ=0.000000D+00 E= 9.506261D-02 + MO Center= -3.8D-14, -2.7D-14, -2.5D-14, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 2.388278 1 C px 18 1.635387 1 C pz + 19 -1.164563 1 C px 17 1.090764 1 C py + 66 -0.953507 1 C fxxx 69 -0.950650 1 C fxyy + 71 -0.949678 1 C fxzz 13 0.886039 1 C px + 21 -0.797441 1 C pz 73 -0.654238 1 C fyyz + + Vector 10 Occ=0.000000D+00 E= 2.075448D-01 + MO Center= 1.8D-14, 2.3D-13, -7.0D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 10.898838 1 C s 4 -7.674248 1 C s + 5 6.413767 1 C s 43 -4.408963 1 C dyy + 45 -4.386290 1 C dzz 40 -4.344507 1 C dxx + 34 -3.380608 1 C dxx 37 -3.334757 1 C dyy + 39 -3.350885 1 C dzz 94 1.625158 1 C gxxyy + + Vector 11 Occ=0.000000D+00 E= 2.193480D-01 + MO Center= 1.0D-14, 1.7D-14, -6.3D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.436317 1 C dyz 38 -1.151666 1 C dyz + 41 1.151837 1 C dxy 35 -0.923564 1 C dxy + 40 0.605007 1 C dxx 95 0.607829 1 C gxxyz + 102 0.602211 1 C gyyyz 104 0.604930 1 C gyzzz + 45 -0.521378 1 C dzz 99 0.488659 1 C gxyzz + + Vector 12 Occ=0.000000D+00 E= 2.193480D-01 + MO Center= 5.2D-15, 1.1D-14, -4.9D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.367296 1 C dxz 36 -1.096324 1 C dxz + 41 -0.855924 1 C dxy 43 -0.779458 1 C dyy + 35 0.686296 1 C dxy 37 0.624984 1 C dyy + 98 0.576555 1 C gxyyz 100 0.576879 1 C gxzzz + 93 0.572944 1 C gxxxz 45 0.523989 1 C dzz + + Vector 13 Occ=0.000000D+00 E= 2.278086D-01 + MO Center= 1.7D-15, 1.4D-14, -1.4D-14, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.972620 1 C dxz 41 0.966244 1 C dxy + 43 -0.898442 1 C dyy 36 0.795073 1 C dxz + 35 -0.789861 1 C dxy 45 0.776192 1 C dzz + 37 0.734436 1 C dyy 39 -0.634502 1 C dzz + 98 -0.438658 1 C gxyyz 99 0.429408 1 C gxyzz + + Vector 14 Occ=0.000000D+00 E= 2.278086D-01 + MO Center= -1.4D-15, 7.3D-15, 8.7D-15, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.063474 1 C dxx 44 -1.047792 1 C dyz + 34 -0.869343 1 C dxx 38 0.856523 1 C dyz + 45 -0.664695 1 C dzz 39 0.543358 1 C dzz + 95 -0.465558 1 C gxxyz 91 0.457857 1 C gxxxx + 102 -0.449541 1 C gyyyz 103 -0.450902 1 C gyyzz + + Vector 15 Occ=0.000000D+00 E= 2.333995D-01 + MO Center= -4.9D-14, 4.3D-14, 4.5D-14, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.267209 1 C s 4 -2.491286 1 C s + 5 2.253137 1 C s 40 -1.473249 1 C dxx + 45 -1.335957 1 C dzz 42 1.298037 1 C dxz + 43 -1.261458 1 C dyy 41 1.212420 1 C dxy + 37 -1.177223 1 C dyy 39 -1.114985 1 C dzz + + Vector 16 Occ=0.000000D+00 E= 3.090704D-01 + MO Center= 9.4D-14, -1.0D-13, -8.2D-14, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 4.824855 1 C px 18 -4.341449 1 C pz + 17 -4.055090 1 C py 69 -2.249826 1 C fxyy + 71 -2.254751 1 C fxzz 66 -2.232039 1 C fxxx + 68 2.037012 1 C fxxz 73 2.024414 1 C fyyz + 75 2.005687 1 C fzzz 67 1.902652 1 C fxxy + + Vector 17 Occ=0.000000D+00 E= 3.237123D-01 + MO Center= 1.9D-15, -1.1D-13, 1.1D-13, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 5.455972 1 C py 18 -5.344982 1 C pz + 67 -2.601208 1 C fxxy 72 -2.595752 1 C fyyy + 74 -2.575012 1 C fyzz 68 2.546164 1 C fxxz + 75 2.544470 1 C fzzz 73 2.520190 1 C fyyz + 14 1.509478 1 C py 15 -1.478771 1 C pz + + Vector 18 Occ=0.000000D+00 E= 3.237123D-01 + MO Center= -8.0D-14, -6.5D-14, -4.4D-14, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 5.927106 1 C px 17 3.496718 1 C py + 18 3.320993 1 C pz 66 -2.824700 1 C fxxx + 69 -2.803691 1 C fxyy 71 -2.805107 1 C fxzz + 74 -1.678459 1 C fyzz 72 -1.663611 1 C fyyy + 13 1.639824 1 C px 67 -1.638967 1 C fxxy + + Vector 19 Occ=0.000000D+00 E= 5.318156D-01 + MO Center= 7.6D-15, 4.8D-14, -4.8D-15, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 23.980915 1 C s 4 -19.360999 1 C s + 6 10.671023 1 C s 34 -8.058977 1 C dxx + 37 -8.003149 1 C dyy 39 -8.022787 1 C dzz + 40 -5.528626 1 C dxx 43 -5.544844 1 C dyy + 45 -5.539139 1 C dzz 94 3.658993 1 C gxxyy + + + center of mass + -------------- + x = 0.00000000 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 -0.03 0.37 1.39 0.33 0.00 0.18 0.59 0.69 0.34 0.02 0.01 -0.12 0.11 0.01 0.01 0.10 0.07 0.02 -0.08 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 6.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -5.089069 0.000000 0.000000 + 2 1 1 0 1.108881 0.000000 0.000000 + 2 1 0 1 1.187187 0.000000 0.000000 + 2 0 2 0 -4.701661 0.000000 0.000000 + 2 0 1 1 -0.997781 0.000000 0.000000 + 2 0 0 2 -4.837934 0.000000 0.000000 + + + Parallel integral file used 56 records with 0 large values + + + Task times cpu: 0.7s wall: 0.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 173 173 2469 1340 1825 0 0 74 +number of processes/call 7.92e+14 1.65e+13 3.63e+12 0.00e+00 0.00e+00 +bytes total: 1.47e+07 6.02e+06 2.34e+06 0.00e+00 0.00e+00 5.92e+02 +bytes remote: 4.55e+06 3.90e+05 3.44e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 697720 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 17 14 + current total bytes 0 0 + maximum total bytes 63985376 38093480 + maximum total K-bytes 63986 38094 + maximum total M-bytes 64 39 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 0.7s wall: 0.9s diff --git a/data/NWChem/basicNWChem7.0/C_bigbasis_spherical.in b/data/NWChem/basicNWChem7.0/C_bigbasis_spherical.in new file mode 100644 index 000000000..fb1373dd8 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/C_bigbasis_spherical.in @@ -0,0 +1,14 @@ + start carbon + title "C atom" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + end + basis spherical + * library aug-cc-pCVQZ + end + scf + print "final vectors" "final vectors analysis" + end + task scf + diff --git a/data/NWChem/basicNWChem7.0/C_bigbasis_spherical.out b/data/NWChem/basicNWChem7.0/C_bigbasis_spherical.out new file mode 100644 index 000000000..a650854ea --- /dev/null +++ b/data/NWChem/basicNWChem7.0/C_bigbasis_spherical.out @@ -0,0 +1,3571 @@ + argument 1 = C_bigbasis_spherical.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:17:38 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = C_bigbasis_spherical.in + prefix = carbon. + data base = ./carbon.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + C atom + ------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 -0.00000000 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + C 0.00000000 -0.00000000 0.00000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pCVQZ on all atoms + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.39800000E+04 0.000091 + 1 S 5.08900000E+03 0.000704 + 1 S 1.15700000E+03 0.003693 + 1 S 3.26600000E+02 0.015360 + 1 S 1.06100000E+02 0.052929 + 1 S 3.81100000E+01 0.147043 + 1 S 1.47500000E+01 0.305631 + 1 S 6.03500000E+00 0.399345 + 1 S 2.53000000E+00 0.217051 + + 2 S 3.39800000E+04 -0.000019 + 2 S 5.08900000E+03 -0.000151 + 2 S 1.15700000E+03 -0.000785 + 2 S 3.26600000E+02 -0.003324 + 2 S 1.06100000E+02 -0.011512 + 2 S 3.81100000E+01 -0.034160 + 2 S 1.47500000E+01 -0.077173 + 2 S 6.03500000E+00 -0.141493 + 2 S 2.53000000E+00 -0.118019 + + 3 S 7.35500000E-01 1.000000 + + 4 S 2.90500000E-01 1.000000 + + 5 S 1.11100000E-01 1.000000 + + 6 S 7.21600000E+00 1.000000 + + 7 S 1.95700000E+01 1.000000 + + 8 S 5.30730000E+01 1.000000 + + 9 S 4.14500000E-02 1.000000 + + 10 P 3.45100000E+01 0.005378 + 10 P 7.91500000E+00 0.036132 + 10 P 2.36800000E+00 0.142493 + + 11 P 8.13200000E-01 1.000000 + + 12 P 2.89000000E-01 1.000000 + + 13 P 1.00700000E-01 1.000000 + + 14 P 8.18200000E+00 1.000000 + + 15 P 2.41860000E+01 1.000000 + + 16 P 7.14940000E+01 1.000000 + + 17 P 3.21800000E-02 1.000000 + + 18 D 1.84800000E+00 1.000000 + + 19 D 6.49000000E-01 1.000000 + + 20 D 2.28000000E-01 1.000000 + + 21 D 8.65600000E+00 1.000000 + + 22 D 3.32130000E+01 1.000000 + + 23 D 7.66000000E-02 1.000000 + + 24 F 1.41900000E+00 1.000000 + + 25 F 4.85000000E-01 1.000000 + + 26 F 2.46940000E+01 1.000000 + + 27 F 1.87000000E-01 1.000000 + + 28 G 1.01100000E+00 1.000000 + + 29 G 4.24000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pCVQZ 29 109 9s8p6d4f2g + + + NWChem SCF Module + ----------------- + + + C atom + + + + ao basis = "ao basis" + functions = 109 + atoms = 1 + closed shells = 3 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./carbon.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pCVQZ 29 109 9s8p6d4f2g + + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -37.67213751 + + Non-variational initial energy + ------------------------------ + + Total energy = -37.316043 + 1-e energy = -50.422650 + 2-e energy = 13.106606 + HOMO = -0.079257 + LUMO = -0.079257 + + + Starting SCF solution at 0.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./carbon.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 141 Max. records in file = 507882 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 9.477D+04 #integrals = 1.842D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 4 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -37.5687978054 4.94D-01 2.19D-01 0.7 + 2 -37.6026044580 1.47D-01 8.78D-02 0.8 + 3 -37.6045774813 3.03D-03 1.54D-03 0.8 + 4 -37.6045782752 9.14D-06 4.86D-06 0.9 + + + Final RHF results + ------------------ + + Total SCF energy = -37.604578275160 + One-electron energy = -50.311163754186 + Two-electron energy = 12.706585479026 + Nuclear repulsion energy = 0.000000000000 + + Time for solution = 0.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -11.3649 + 2 -0.7256 + 3 -0.3584 + 4 0.0189 + 5 0.0189 + 6 0.0832 + 7 0.0898 + 8 0.1082 + 9 0.1082 + 10 0.2323 + 11 0.2323 + 12 0.2416 + 13 0.2416 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.136493D+01 + MO Center= -7.7D-18, -1.3D-17, -2.7D-18, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993702 1 C s + + Vector 2 Occ=2.000000D+00 E=-7.256175D-01 + MO Center= 2.7D-15, -7.3D-15, -2.1D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.591838 1 C s 2 0.344912 1 C s + 3 0.281046 1 C s 5 0.271536 1 C s + + Vector 3 Occ=2.000000D+00 E=-3.584495D-01 + MO Center= -1.2D-14, 4.3D-14, 1.7D-14, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.389753 1 C py 14 0.287073 1 C py + 20 0.254870 1 C py 18 0.179650 1 C pz + + Vector 4 Occ=0.000000D+00 E= 1.886942D-02 + MO Center= 2.7D-14, -3.1D-15, 2.2D-15, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.509590 1 C px 16 0.289531 1 C px + 19 0.229408 1 C px 13 0.176930 1 C px + + Vector 5 Occ=0.000000D+00 E= 1.886942D-02 + MO Center= -2.6D-14, 2.3D-14, -9.7D-14, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.482472 1 C pz 18 0.274124 1 C pz + 21 0.217200 1 C pz 32 -0.206615 1 C py + 15 0.167515 1 C pz + + Vector 6 Occ=0.000000D+00 E= 8.315941D-02 + MO Center= -7.9D-13, 1.7D-12, 1.1D-12, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.822073 1 C s 5 -1.382087 1 C s + 4 0.256983 1 C s 2 -0.200476 1 C s + 3 -0.201430 1 C s + + Vector 7 Occ=0.000000D+00 E= 8.983622D-02 + MO Center= 5.3D-13, -2.0D-12, -9.0D-13, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.119743 1 C py 33 0.516127 1 C pz + 20 -0.470500 1 C py 31 -0.302028 1 C px + 21 -0.216869 1 C pz + + Vector 8 Occ=0.000000D+00 E= 1.081510D-01 + MO Center= 2.4D-13, 1.1D-13, 4.0D-14, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.155109 1 C px 19 -0.788463 1 C px + 32 0.269550 1 C py 13 -0.203936 1 C px + 20 -0.183991 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.081510D-01 + MO Center= 5.5D-14, 8.1D-14, -1.4D-13, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 1.083042 1 C pz 21 -0.739270 1 C pz + 32 -0.491338 1 C py 20 0.335381 1 C py + 15 -0.191213 1 C pz + + Vector 10 Occ=0.000000D+00 E= 2.323427D-01 + MO Center= -4.1D-14, -1.7D-14, 7.2D-16, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.974866 1 C d 1 59 0.429485 1 C d -2 + 60 -0.200828 1 C d -1 47 -0.173000 1 C d 1 + + Vector 11 Occ=0.000000D+00 E= 2.323427D-01 + MO Center= 5.1D-15, -6.6D-15, 1.1D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.786092 1 C d 0 63 -0.580690 1 C d 2 + 60 -0.428431 1 C d -1 59 -0.261885 1 C d -2 + + Vector 12 Occ=0.000000D+00 E= 2.416048D-01 + MO Center= 4.6D-15, -3.8D-15, -7.2D-15, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.625394 1 C d 0 60 0.573730 1 C d -1 + 63 0.548473 1 C d 2 62 0.371415 1 C d 1 + 59 -0.224722 1 C d -2 + + Vector 13 Occ=0.000000D+00 E= 2.416048D-01 + MO Center= 1.3D-14, -7.3D-14, -3.6D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 0.863712 1 C d -2 60 0.435434 1 C d -1 + 61 0.331023 1 C d 0 62 -0.291888 1 C d 1 + 63 -0.281389 1 C d 2 44 -0.154749 1 C d -2 + + Vector 14 Occ=0.000000D+00 E= 2.453715D-01 + MO Center= 4.2D-15, 2.8D-14, -1.5D-14, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 -0.686219 1 C d 2 60 0.682237 1 C d -1 + 59 -0.399232 1 C d -2 61 -0.276803 1 C d 0 + 62 0.184019 1 C d 1 5 -0.172653 1 C s + + Vector 15 Occ=0.000000D+00 E= 4.438319D-01 + MO Center= 1.8D-14, -7.3D-14, -3.2D-14, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.665972 1 C py 17 -0.911889 1 C py + 21 0.767902 1 C pz 32 -0.690416 1 C py + 19 -0.449362 1 C px 18 -0.420320 1 C pz + 33 -0.318236 1 C pz 16 0.245963 1 C px + 31 0.186226 1 C px + + Vector 16 Occ=0.000000D+00 E= 4.625643D-01 + MO Center= -1.4D-13, -6.8D-14, 1.0D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.278573 1 C px 21 -0.998447 1 C pz + 16 -0.817768 1 C px 20 0.805086 1 C py + 18 0.638601 1 C pz 17 -0.514928 1 C py + 31 -0.516408 1 C px 33 0.403266 1 C pz + 32 -0.325169 1 C py + + Vector 17 Occ=0.000000D+00 E= 4.625643D-01 + MO Center= 9.8D-14, -5.0D-15, 1.1D-13, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.319365 1 C pz 19 1.208054 1 C px + 18 -0.843858 1 C pz 16 -0.772664 1 C px + 33 -0.532883 1 C pz 31 -0.487925 1 C px + 20 -0.282291 1 C py 17 0.180552 1 C py + + Vector 18 Occ=0.000000D+00 E= 4.987099D-01 + MO Center= 8.0D-15, 1.7D-13, -1.7D-13, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 3.787878 1 C s 4 -2.769078 1 C s + 9 -1.559979 1 C s 3 0.395359 1 C s + 1 0.283346 1 C s 2 0.265029 1 C s + + Vector 19 Occ=0.000000D+00 E= 7.441460D-01 + MO Center= -6.3D-15, -2.3D-14, 4.6D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.862443 1 C f 1 86 0.522407 1 C f -2 + 91 -0.352412 1 C f 3 85 0.214969 1 C f -3 + 88 -0.185850 1 C f 0 75 -0.167054 1 C f 1 + + Vector 20 Occ=0.000000D+00 E= 7.441460D-01 + MO Center= -8.2D-15, -9.7D-15, 1.4D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 -0.674326 1 C f 2 88 0.645960 1 C f 0 + 87 -0.404812 1 C f -1 85 0.324474 1 C f -3 + 86 -0.230058 1 C f -2 91 0.163861 1 C f 3 + + Vector 21 Occ=0.000000D+00 E= 7.622662D-01 + MO Center= 5.6D-15, -1.1D-15, 5.5D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 -0.636717 1 C f 1 86 0.601557 1 C f -2 + 85 0.494261 1 C f -3 90 -0.388433 1 C f 2 + 88 -0.213177 1 C f 0 91 -0.191762 1 C f 3 + + Vector 22 Occ=0.000000D+00 E= 7.622662D-01 + MO Center= 8.8D-15, -3.3D-14, -1.6D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.702269 1 C f 0 91 -0.598903 1 C f 3 + 87 0.425240 1 C f -1 85 -0.385298 1 C f -3 + 86 0.242745 1 C f -2 + + Vector 23 Occ=0.000000D+00 E= 7.735613D-01 + MO Center= 1.0D-13, -5.3D-14, 5.4D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 91 0.655052 1 C f 3 87 0.587716 1 C f -1 + 90 -0.478427 1 C f 2 85 -0.327933 1 C f -3 + 86 0.305081 1 C f -2 89 0.197086 1 C f 1 + + Vector 24 Occ=0.000000D+00 E= 7.735613D-01 + MO Center= 1.2D-13, 4.5D-14, -1.4D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.726015 1 C f -1 85 0.608824 1 C f -3 + 86 -0.519903 1 C f -2 91 -0.205764 1 C f 3 + 89 0.163740 1 C f 1 + + Vector 25 Occ=0.000000D+00 E= 7.755696D-01 + MO Center= -8.3D-14, -2.9D-14, 1.3D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.827753 1 C d 1 48 -0.647652 1 C d 2 + 46 0.626314 1 C d 0 45 -0.556619 1 C d -1 + 62 -0.418998 1 C d 1 63 0.327833 1 C d 2 + 61 -0.317032 1 C d 0 60 0.281753 1 C d -1 + + Vector 26 Occ=0.000000D+00 E= 7.755696D-01 + MO Center= -1.1D-13, 1.3D-14, -1.1D-13, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.864244 1 C d 1 46 -0.747021 1 C d 0 + 44 0.607290 1 C d -2 62 -0.437469 1 C d 1 + 61 0.378133 1 C d 0 48 0.343304 1 C d 2 + 59 -0.307403 1 C d -2 63 -0.173776 1 C d 2 + 45 0.164482 1 C d -1 + + Vector 27 Occ=0.000000D+00 E= 7.774147D-01 + MO Center= -6.4D-18, 5.2D-15, 1.4D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.634468 1 C f 2 88 0.493507 1 C f 0 + 91 0.478507 1 C f 3 85 0.473764 1 C f -3 + 86 0.369124 1 C f -2 + + Vector 28 Occ=0.000000D+00 E= 7.910500D-01 + MO Center= -1.6D-14, 4.8D-14, 1.6D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.879996 1 C d -1 46 0.855762 1 C d 0 + 60 -0.446675 1 C d -1 61 -0.434375 1 C d 0 + 44 0.400493 1 C d -2 48 0.338606 1 C d 2 + 59 -0.203285 1 C d -2 63 -0.171872 1 C d 2 + 47 0.156285 1 C d 1 + + Vector 29 Occ=0.000000D+00 E= 7.910500D-01 + MO Center= -6.8D-15, 5.2D-14, 1.5D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.014394 1 C d -2 48 -0.672899 1 C d 2 + 47 -0.555693 1 C d 1 59 -0.514894 1 C d -2 + 63 0.341555 1 C d 2 62 0.282063 1 C d 1 + + Vector 30 Occ=0.000000D+00 E= 7.982763D-01 + MO Center= -3.2D-16, -5.1D-15, -1.3D-14, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 -0.837590 1 C d 2 45 0.832731 1 C d -1 + 44 -0.487298 1 C d -2 63 0.424324 1 C d 2 + 60 -0.421862 1 C d -1 46 -0.337863 1 C d 0 + 59 0.246866 1 C d -2 47 0.224612 1 C d 1 + 5 0.212227 1 C s 4 -0.194625 1 C s + + Vector 31 Occ=0.000000D+00 E= 1.573792D+00 + MO Center= -7.1D-17, 1.5D-15, 5.1D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.763337 1 C px 13 -1.209019 1 C px + 18 1.164492 1 C pz 19 -0.992189 1 C px + 15 -0.798426 1 C pz 21 -0.655233 1 C pz + 31 0.299471 1 C px 33 0.197768 1 C pz + + Vector 32 Occ=0.000000D+00 E= 1.573792D+00 + MO Center= 2.2D-16, 2.4D-15, -2.6D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.540875 1 C pz 15 -1.056490 1 C pz + 16 -1.052040 1 C px 17 -0.994007 1 C py + 21 -0.867016 1 C pz 13 0.721324 1 C px + 14 0.681534 1 C py 19 0.591959 1 C px + 20 0.559305 1 C py 33 0.261690 1 C pz + + Vector 33 Occ=0.000000D+00 E= 1.591118D+00 + MO Center= -1.5D-16, -5.3D-16, -5.4D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.897198 1 C py 14 -1.251935 1 C py + 20 -1.069668 1 C py 18 0.874481 1 C pz + 15 -0.577058 1 C pz 16 -0.511730 1 C px + 21 -0.493045 1 C pz 13 0.337684 1 C px + 32 0.321733 1 C py 19 0.288521 1 C px + + Vector 34 Occ=0.000000D+00 E= 2.025893D+00 + MO Center= -1.4D-15, 4.9D-16, 2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.720430 1 C s 3 -3.664892 1 C s + 2 -2.822864 1 C s 5 -2.748516 1 C s + 1 -1.454671 1 C s 9 0.806025 1 C s + 6 -0.540375 1 C s + + Vector 35 Occ=0.000000D+00 E= 2.089992D+00 + MO Center= -4.6D-15, -1.9D-15, 1.4D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.657530 1 C g 1 103 0.558394 1 C g -2 + 108 -0.497209 1 C g 3 105 -0.344582 1 C g 0 + 101 -0.249941 1 C g -4 107 0.172939 1 C g 2 + + Vector 36 Occ=0.000000D+00 E= 2.089992D+00 + MO Center= -2.9D-15, -3.1D-16, -1.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.641118 1 C g 2 102 -0.487432 1 C g -3 + 105 -0.454100 1 C g 0 106 -0.394047 1 C g 1 + 104 0.371045 1 C g -1 109 -0.247681 1 C g 4 + + Vector 37 Occ=0.000000D+00 E= 2.118339D+00 + MO Center= -2.2D-16, -1.3D-15, 2.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 106 0.712795 1 C g 1 109 -0.504958 1 C g 4 + 103 -0.415839 1 C g -2 102 -0.380868 1 C g -3 + 107 0.207978 1 C g 2 101 0.164931 1 C g -4 + 105 0.165663 1 C g 0 108 0.161883 1 C g 3 + + Vector 38 Occ=0.000000D+00 E= 2.118339D+00 + MO Center= 3.2D-15, -4.4D-15, -7.1D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 105 0.698568 1 C g 0 108 -0.522432 1 C g 3 + 101 -0.450273 1 C g -4 102 -0.388922 1 C g -3 + 104 0.239305 1 C g -1 107 -0.162297 1 C g 2 + + Vector 39 Occ=0.000000D+00 E= 2.138632D+00 + MO Center= -1.1D-15, -6.7D-15, 1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 103 0.748111 1 C g -2 107 -0.434357 1 C g 2 + 109 -0.434605 1 C g 4 102 -0.338358 1 C g -3 + 108 0.336242 1 C g 3 101 0.241418 1 C g -4 + + Vector 40 Occ=0.000000D+00 E= 2.138632D+00 + MO Center= 1.3D-15, -3.3D-16, 2.1D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.798418 1 C g -1 101 0.621020 1 C g -4 + 109 0.349113 1 C g 4 106 0.214954 1 C g 1 + + Vector 41 Occ=0.000000D+00 E= 2.150826D+00 + MO Center= 2.8D-15, -8.6D-15, -1.9D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 107 0.715177 1 C g 2 105 0.599243 1 C g 0 + 103 0.414926 1 C g -2 101 0.286111 1 C g -4 + 104 -0.185655 1 C g -1 102 0.155109 1 C g -3 + + Vector 42 Occ=0.000000D+00 E= 2.150826D+00 + MO Center= -3.5D-15, -7.4D-15, -1.8D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.689474 1 C g 4 102 -0.527308 1 C g -3 + 108 0.527252 1 C g 3 101 -0.385431 1 C g -4 + 106 0.199365 1 C g 1 + + Vector 43 Occ=0.000000D+00 E= 2.154894D+00 + MO Center= -4.9D-16, 3.6D-16, 9.0D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 104 0.578668 1 C g -1 108 0.510395 1 C g 3 + 102 0.505336 1 C g -3 101 -0.496043 1 C g -4 + 109 -0.282015 1 C g 4 106 0.156084 1 C g 1 + + Vector 44 Occ=0.000000D+00 E= 2.190629D+00 + MO Center= -3.6D-15, -4.3D-15, 3.2D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.032374 1 C d 0 46 -0.775206 1 C d 0 + 43 -0.744605 1 C d 2 48 0.559121 1 C d 2 + 40 -0.541695 1 C d -1 45 0.406756 1 C d -1 + 39 -0.374900 1 C d -2 44 0.281511 1 C d -2 + 61 0.260241 1 C d 0 63 -0.187700 1 C d 2 + + Vector 45 Occ=0.000000D+00 E= 2.190629D+00 + MO Center= -2.1D-14, -3.1D-15, -8.0D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.271768 1 C d 1 47 -0.954965 1 C d 1 + 39 0.538226 1 C d -2 44 -0.404152 1 C d -2 + 62 0.320587 1 C d 1 40 -0.295348 1 C d -1 + 43 -0.229584 1 C d 2 45 0.221776 1 C d -1 + 48 0.172394 1 C d 2 + + Vector 46 Occ=0.000000D+00 E= 2.224676D+00 + MO Center= -1.0D-15, -3.5D-15, 9.5D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.140020 1 C d -2 44 -0.861576 1 C d -2 + 43 -0.638363 1 C d 2 42 -0.551232 1 C d 1 + 48 0.482446 1 C d 2 47 0.416596 1 C d 1 + 59 0.287611 1 C d -2 40 0.188829 1 C d -1 + 63 -0.161050 1 C d 2 + + Vector 47 Occ=0.000000D+00 E= 2.224676D+00 + MO Center= 1.1D-15, -9.1D-16, 1.1D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.918007 1 C d -1 41 0.920001 1 C d 0 + 45 -0.693788 1 C d -1 46 -0.695295 1 C d 0 + 43 0.485719 1 C d 2 48 -0.367085 1 C d 2 + 42 0.271998 1 C d 1 60 0.231600 1 C d -1 + 61 0.232103 1 C d 0 39 0.221381 1 C d -2 + + Vector 48 Occ=0.000000D+00 E= 2.237431D+00 + MO Center= -8.6D-16, -4.6D-15, 4.7D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.892870 1 C d 2 40 0.887690 1 C d -1 + 48 0.675357 1 C d 2 45 -0.671439 1 C d -1 + 39 -0.519459 1 C d -2 44 0.392913 1 C d -2 + 41 -0.360162 1 C d 0 46 0.272422 1 C d 0 + 42 0.239436 1 C d 1 63 -0.224948 1 C d 2 + + Vector 49 Occ=0.000000D+00 E= 2.245171D+00 + MO Center= 2.5D-14, 1.2D-14, 2.0D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 -0.794631 1 C f 2 74 0.779997 1 C f 0 + 73 -0.470762 1 C f -1 90 0.386506 1 C f 2 + 88 -0.379388 1 C f 0 71 0.369013 1 C f -3 + 72 -0.311516 1 C f -2 87 0.228977 1 C f -1 + 77 0.220425 1 C f 3 85 -0.179487 1 C f -3 + + Vector 50 Occ=0.000000D+00 E= 2.245171D+00 + MO Center= 7.4D-15, 2.0D-15, 2.2D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 1.034062 1 C f 1 72 0.602693 1 C f -2 + 89 -0.502965 1 C f 1 77 -0.405932 1 C f 3 + 86 -0.293148 1 C f -2 71 0.278986 1 C f -3 + 91 0.197444 1 C f 3 73 -0.181414 1 C f -1 + 74 -0.172717 1 C f 0 + + Vector 51 Occ=0.000000D+00 E= 2.283145D+00 + MO Center= -2.5D-15, 7.0D-15, -2.5D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.732700 1 C f 3 74 -0.610106 1 C f 0 + 72 -0.594809 1 C f -2 73 -0.470926 1 C f -1 + 75 0.448059 1 C f 1 91 -0.354910 1 C f 3 + 88 0.295527 1 C f 0 86 0.288118 1 C f -2 + 76 0.235992 1 C f 2 87 0.228110 1 C f -1 + + Vector 52 Occ=0.000000D+00 E= 2.283145D+00 + MO Center= -1.8D-15, 7.4D-15, -1.7D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.733769 1 C f -3 74 -0.621280 1 C f 0 + 75 -0.616070 1 C f 1 72 0.488417 1 C f -2 + 76 -0.396230 1 C f 2 85 -0.355428 1 C f -3 + 88 0.300940 1 C f 0 89 0.298417 1 C f 1 + 86 -0.236583 1 C f -2 90 0.191929 1 C f 2 + + Vector 53 Occ=0.000000D+00 E= 2.306622D+00 + MO Center= -1.0D-15, 1.8D-14, -3.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.080326 1 C f -1 87 -0.521849 1 C f -1 + 71 0.474786 1 C f -3 72 -0.392286 1 C f -2 + 76 -0.314215 1 C f 2 75 0.277550 1 C f 1 + 85 -0.229344 1 C f -3 86 0.189493 1 C f -2 + 90 0.151781 1 C f 2 + + Vector 54 Occ=0.000000D+00 E= 2.306622D+00 + MO Center= -3.3D-15, 9.6D-15, 4.1D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.804267 1 C f 3 71 -0.668338 1 C f -3 + 72 0.597340 1 C f -2 76 -0.477377 1 C f 2 + 91 -0.388500 1 C f 3 85 0.322839 1 C f -3 + 86 -0.288544 1 C f -2 73 0.243239 1 C f -1 + 90 0.230596 1 C f 2 + + Vector 55 Occ=0.000000D+00 E= 2.314600D+00 + MO Center= 9.1D-16, 4.7D-15, 1.8D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 76 0.751972 1 C f 2 74 0.584905 1 C f 0 + 77 0.567127 1 C f 3 71 0.561506 1 C f -3 + 72 0.437487 1 C f -2 90 -0.362883 1 C f 2 + 88 -0.282261 1 C f 0 91 -0.273682 1 C f 3 + 85 -0.270969 1 C f -3 86 -0.211120 1 C f -2 + + Vector 56 Occ=0.000000D+00 E= 5.167138D+00 + MO Center= 1.6D-16, 1.7D-16, 2.6D-16, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.002126 1 C px 10 -1.805207 1 C px + 16 -1.275359 1 C px 19 0.560412 1 C px + 15 0.493241 1 C pz 12 -0.444728 1 C pz + 22 0.372920 1 C px 14 0.312681 1 C py + 18 -0.314195 1 C pz 11 -0.281928 1 C py + + Vector 57 Occ=0.000000D+00 E= 5.167138D+00 + MO Center= 3.9D-17, -1.1D-16, -3.3D-16, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.840448 1 C pz 12 -1.659431 1 C pz + 18 -1.172370 1 C pz 14 -0.931387 1 C py + 11 0.839780 1 C py 17 0.593296 1 C py + 21 0.515157 1 C pz 24 0.342806 1 C pz + 13 -0.307951 1 C px 10 0.277663 1 C px + + Vector 58 Occ=0.000000D+00 E= 5.224839D+00 + MO Center= -2.3D-16, -5.8D-16, 8.9D-17, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.848632 1 C py 11 -1.652925 1 C py + 17 -1.177245 1 C py 15 0.852096 1 C pz + 12 -0.761888 1 C pz 18 -0.542631 1 C pz + 20 0.515761 1 C py 13 -0.498630 1 C px + 10 0.445842 1 C px 23 0.339470 1 C py + + Vector 59 Occ=0.000000D+00 E= 5.873904D+00 + MO Center= -8.1D-16, -7.0D-17, -3.9D-16, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.743468 1 C g 2 96 -0.600788 1 C g 0 + 93 -0.485567 1 C g -3 95 0.404710 1 C g -1 + 107 -0.355474 1 C g 2 105 0.287254 1 C g 0 + 100 -0.232136 1 C g 4 102 0.232164 1 C g -3 + 94 0.213944 1 C g -2 92 -0.206581 1 C g -4 + + Vector 60 Occ=0.000000D+00 E= 5.873904D+00 + MO Center= -8.2D-16, -6.0D-16, 7.7D-16, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.834887 1 C g 1 94 0.588660 1 C g -2 + 99 -0.520757 1 C g 3 106 -0.399184 1 C g 1 + 103 -0.281455 1 C g -2 93 0.277306 1 C g -3 + 108 0.248989 1 C g 3 92 -0.228874 1 C g -4 + 96 -0.216838 1 C g 0 100 0.187644 1 C g 4 + + Vector 61 Occ=0.000000D+00 E= 5.921174D+00 + MO Center= 1.0D-16, 6.2D-17, -2.3D-18, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.742102 1 C g 1 99 0.466340 1 C g 3 + 92 0.425952 1 C g -4 94 -0.412908 1 C g -2 + 100 -0.409087 1 C g 4 106 -0.354161 1 C g 1 + 98 0.293971 1 C g 2 95 -0.278501 1 C g -1 + 96 -0.262255 1 C g 0 108 -0.222556 1 C g 3 + + Vector 62 Occ=0.000000D+00 E= 5.921174D+00 + MO Center= 7.2D-16, 8.0D-16, 5.1D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.759855 1 C g 0 93 -0.596124 1 C g -3 + 100 -0.410594 1 C g 4 99 -0.396902 1 C g 3 + 105 -0.362634 1 C g 0 92 -0.326845 1 C g -4 + 97 0.319993 1 C g 1 102 0.284495 1 C g -3 + 94 -0.218261 1 C g -2 109 0.195952 1 C g 4 + + Vector 63 Occ=0.000000D+00 E= 5.954845D+00 + MO Center= 1.2D-15, 2.0D-15, -9.9D-18, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.893559 1 C g -1 92 0.696804 1 C g -4 + 104 -0.425871 1 C g -1 100 0.387380 1 C g 4 + 101 -0.332098 1 C g -4 97 0.240126 1 C g 1 + 109 -0.184626 1 C g 4 + + Vector 64 Occ=0.000000D+00 E= 5.954845D+00 + MO Center= -7.9D-16, -1.1D-15, -1.1D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 94 0.837575 1 C g -2 100 -0.489010 1 C g 4 + 98 -0.485330 1 C g 2 103 -0.399189 1 C g -2 + 93 -0.377950 1 C g -3 99 0.376950 1 C g 3 + 92 0.265443 1 C g -4 109 0.233063 1 C g 4 + 107 0.231309 1 C g 2 102 0.180131 1 C g -3 + + Vector 65 Occ=0.000000D+00 E= 5.975011D+00 + MO Center= 1.7D-15, -3.7D-15, -1.4D-16, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.797906 1 C g 2 96 0.670054 1 C g 0 + 94 0.467019 1 C g -2 107 -0.379973 1 C g 2 + 105 -0.319088 1 C g 0 92 0.295318 1 C g -4 + 103 -0.222400 1 C g -2 95 -0.210998 1 C g -1 + 100 0.207129 1 C g 4 99 0.187209 1 C g 3 + + Vector 66 Occ=0.000000D+00 E= 5.975011D+00 + MO Center= -6.8D-16, -4.7D-16, 4.2D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.760945 1 C g 4 93 -0.598801 1 C g -3 + 99 0.580282 1 C g 3 92 -0.448571 1 C g -4 + 109 -0.362372 1 C g 4 102 0.285157 1 C g -3 + 108 -0.276338 1 C g 3 97 0.226096 1 C g 1 + 101 0.213615 1 C g -4 + + Vector 67 Occ=0.000000D+00 E= 5.981727D+00 + MO Center= -3.7D-16, 3.4D-15, 1.5D-15, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.647384 1 C g -1 99 0.571003 1 C g 3 + 93 0.565344 1 C g -3 92 -0.554947 1 C g -4 + 100 -0.315504 1 C g 4 104 -0.308208 1 C g -1 + 108 -0.271845 1 C g 3 102 -0.269150 1 C g -3 + 101 0.264201 1 C g -4 97 0.174618 1 C g 1 + + Vector 68 Occ=0.000000D+00 E= 6.319864D+00 + MO Center= -2.5D-15, -3.2D-15, 2.4D-15, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.012174 1 C d 0 41 -0.859750 1 C d 0 + 38 -0.723042 1 C d 2 43 0.614158 1 C d 2 + 35 -0.522957 1 C d -1 40 0.444204 1 C d -1 + 46 0.403399 1 C d 0 34 -0.379585 1 C d -2 + 39 0.322423 1 C d -2 48 -0.288166 1 C d 2 + + Vector 69 Occ=0.000000D+00 E= 6.319864D+00 + MO Center= -1.5D-15, -5.5D-16, 2.9D-15, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 1.243575 1 C d 1 42 -1.056303 1 C d 1 + 34 0.517673 1 C d -2 47 0.495623 1 C d 1 + 39 -0.439716 1 C d -2 35 -0.301837 1 C d -1 + 40 0.256383 1 C d -1 38 -0.242319 1 C d 2 + 43 0.205828 1 C d 2 44 0.206317 1 C d -2 + + Vector 70 Occ=0.000000D+00 E= 6.374996D+00 + MO Center= -1.5D-14, -3.7D-15, -1.8D-15, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.112135 1 C d -2 39 -0.947360 1 C d -2 + 38 -0.636143 1 C d 2 37 -0.546076 1 C d 1 + 43 0.541891 1 C d 2 42 0.465169 1 C d 1 + 44 0.443308 1 C d -2 48 -0.253573 1 C d 2 + 47 -0.217671 1 C d 1 35 0.164849 1 C d -1 + + Vector 71 Occ=0.000000D+00 E= 6.374996D+00 + MO Center= 3.9D-15, 1.0D-14, 9.1D-15, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.903617 1 C d -1 36 0.902241 1 C d 0 + 40 -0.769736 1 C d -1 41 -0.768564 1 C d 0 + 38 0.461887 1 C d 2 43 -0.393453 1 C d 2 + 45 0.360190 1 C d -1 46 0.359642 1 C d 0 + 37 0.254396 1 C d 1 34 0.241954 1 C d -2 + + Vector 72 Occ=0.000000D+00 E= 6.393611D+00 + MO Center= 9.3D-15, 1.4D-14, -1.1D-14, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.876194 1 C d 2 35 0.871110 1 C d -1 + 43 0.746957 1 C d 2 40 -0.742623 1 C d -1 + 34 -0.509757 1 C d -2 39 0.434569 1 C d -2 + 36 -0.353435 1 C d 0 48 -0.349194 1 C d 2 + 45 0.347168 1 C d -1 41 0.301304 1 C d 0 + + Vector 73 Occ=0.000000D+00 E= 6.418132D+00 + MO Center= 4.3D-15, 2.9D-15, -4.4D-15, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 0.869298 1 C f 1 75 -0.547818 1 C f 1 + 69 -0.502277 1 C f 2 64 0.403468 1 C f -3 + 66 -0.377524 1 C f -1 65 0.318414 1 C f -2 + 76 0.316527 1 C f 2 67 0.253397 1 C f 0 + 71 -0.254259 1 C f -3 73 0.237910 1 C f -1 + + Vector 74 Occ=0.000000D+00 E= 6.418132D+00 + MO Center= 7.7D-16, 1.0D-15, -1.8D-15, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.699428 1 C f 0 69 -0.557619 1 C f 2 + 65 -0.545642 1 C f -2 74 -0.440769 1 C f 0 + 68 -0.427248 1 C f 1 70 0.375848 1 C f 3 + 76 0.351403 1 C f 2 72 0.343855 1 C f -2 + 66 -0.279604 1 C f -1 75 0.269245 1 C f 1 + + Vector 75 Occ=0.000000D+00 E= 6.473027D+00 + MO Center= 1.0D-14, 3.0D-15, 8.1D-16, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.809456 1 C f 0 70 -0.594068 1 C f 3 + 64 -0.541315 1 C f -3 74 -0.509620 1 C f 0 + 66 0.444153 1 C f -1 77 0.374015 1 C f 3 + 71 0.340802 1 C f -3 73 -0.279631 1 C f -1 + 88 0.188791 1 C f 0 + + Vector 76 Occ=0.000000D+00 E= 6.473027D+00 + MO Center= -7.1D-15, -3.1D-15, 2.4D-15, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.708866 1 C f -2 68 -0.705390 1 C f 1 + 72 -0.446290 1 C f -2 75 0.444101 1 C f 1 + 64 0.431775 1 C f -3 69 -0.421087 1 C f 2 + 70 -0.360336 1 C f 3 71 -0.271838 1 C f -3 + 76 0.265109 1 C f 2 77 0.226861 1 C f 3 + + Vector 77 Occ=0.000000D+00 E= 6.506281D+00 + MO Center= -1.3D-14, -1.6D-14, 2.2D-15, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.758073 1 C f -3 65 -0.657414 1 C f -2 + 66 0.510796 1 C f -1 70 -0.474832 1 C f 3 + 71 -0.476934 1 C f -3 72 0.413605 1 C f -2 + 73 -0.321362 1 C f -1 77 0.298736 1 C f 3 + 85 0.176457 1 C f -3 86 -0.153026 1 C f -2 + + Vector 78 Occ=0.000000D+00 E= 6.506281D+00 + MO Center= 3.8D-15, 3.5D-16, 8.3D-15, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.896277 1 C f -1 70 0.591231 1 C f 3 + 73 -0.563883 1 C f -1 69 -0.515961 1 C f 2 + 77 -0.371967 1 C f 3 76 0.324612 1 C f 2 + 68 0.268532 1 C f 1 87 0.208627 1 C f -1 + 75 -0.168944 1 C f 1 + + Vector 79 Occ=0.000000D+00 E= 6.517435D+00 + MO Center= 7.0D-15, -2.8D-15, -1.0D-14, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.700676 1 C f 2 67 0.545006 1 C f 0 + 70 0.528441 1 C f 3 64 0.523203 1 C f -3 + 76 -0.440709 1 C f 2 65 0.407644 1 C f -2 + 74 -0.342796 1 C f 0 77 -0.332377 1 C f 3 + 71 -0.329082 1 C f -3 72 -0.256398 1 C f -2 + + Vector 80 Occ=0.000000D+00 E= 8.952275D+00 + MO Center= -6.7D-17, -2.2D-17, -2.4D-17, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 15.465343 1 C s 1 10.092079 1 C s + 6 4.129188 1 C s 3 3.351480 1 C s + 4 -2.545550 1 C s 5 1.231572 1 C s + 9 -0.353825 1 C s 8 0.186934 1 C s + + Vector 81 Occ=0.000000D+00 E= 1.865905D+01 + MO Center= 9.1D-17, -6.4D-18, 1.4D-16, r^2= 2.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.408428 1 C pz 24 -1.411335 1 C pz + 10 1.361837 1 C px 22 -1.364648 1 C px + 15 -0.801451 1 C pz 13 -0.774939 1 C px + 18 0.425632 1 C pz 16 0.411552 1 C px + 11 -0.281863 1 C py 23 0.282445 1 C py + + Vector 82 Occ=0.000000D+00 E= 1.865905D+01 + MO Center= -8.4D-17, -8.7D-17, 6.9D-17, r^2= 2.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.356960 1 C px 22 -1.359761 1 C px + 12 -1.134199 1 C pz 24 1.136540 1 C pz + 11 0.888802 1 C py 23 -0.890637 1 C py + 13 -0.772164 1 C px 15 0.645404 1 C pz + 14 -0.505763 1 C py 16 0.410078 1 C px + + Vector 83 Occ=0.000000D+00 E= 1.872025D+01 + MO Center= 5.6D-17, 1.5D-16, 4.2D-17, r^2= 2.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.749016 1 C py 23 -1.749342 1 C py + 14 -0.995690 1 C py 12 0.806179 1 C pz + 24 -0.806330 1 C pz 17 0.528282 1 C py + 10 -0.471761 1 C px 22 0.471849 1 C px + 15 -0.458947 1 C pz 13 0.268567 1 C px + + Vector 84 Occ=0.000000D+00 E= 2.637504D+01 + MO Center= 3.4D-17, -2.6D-17, 6.8D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 1.018344 1 C d 1 37 -0.582950 1 C d 1 + 49 0.407968 1 C d -2 42 0.356197 1 C d 1 + 50 -0.271279 1 C d -1 34 -0.233541 1 C d -2 + 53 -0.231396 1 C d 2 47 -0.162690 1 C d 1 + 35 0.155293 1 C d -1 + + Vector 85 Occ=0.000000D+00 E= 2.637504D+01 + MO Center= 1.1D-17, -2.2D-17, 5.7D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.833822 1 C d 0 53 -0.582736 1 C d 2 + 36 -0.477321 1 C d 0 50 -0.415797 1 C d -1 + 38 0.333587 1 C d 2 49 -0.334873 1 C d -2 + 41 0.291655 1 C d 0 35 0.238022 1 C d -1 + 43 -0.203830 1 C d 2 34 0.191698 1 C d -2 + + Vector 86 Occ=0.000000D+00 E= 2.642040D+01 + MO Center= -1.7D-17, 2.3D-17, -5.7D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.743748 1 C d -1 51 0.742061 1 C d 0 + 35 -0.426386 1 C d -1 36 -0.425419 1 C d 0 + 53 0.377478 1 C d 2 40 0.260439 1 C d -1 + 41 0.259849 1 C d 0 38 -0.216406 1 C d 2 + 52 0.207174 1 C d 1 49 0.203137 1 C d -2 + + Vector 87 Occ=0.000000D+00 E= 2.642040D+01 + MO Center= -1.1D-16, -5.7D-17, -3.2D-18, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.913713 1 C d -2 34 -0.523826 1 C d -2 + 53 -0.524887 1 C d 2 52 -0.450041 1 C d 1 + 39 0.319956 1 C d -2 38 0.300915 1 C d 2 + 37 0.258006 1 C d 1 43 -0.183800 1 C d 2 + 42 -0.157592 1 C d 1 + + Vector 88 Occ=0.000000D+00 E= 2.643532D+01 + MO Center= 2.7D-17, -7.0D-17, -2.1D-17, r^2= 1.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 -0.720686 1 C d 2 50 0.716505 1 C d -1 + 49 -0.419285 1 C d -2 38 0.413358 1 C d 2 + 35 -0.410960 1 C d -1 51 -0.290707 1 C d 0 + 43 -0.252446 1 C d 2 40 0.250981 1 C d -1 + 34 0.240486 1 C d -2 52 0.193262 1 C d 1 + + Vector 89 Occ=0.000000D+00 E= 3.520177D+01 + MO Center= -6.1D-18, -6.3D-18, -7.1D-17, r^2= 1.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 10.107443 1 C s 6 6.793142 1 C s + 1 4.180155 1 C s 7 -1.860925 1 C s + 3 1.694535 1 C s 4 -1.183806 1 C s + 5 0.570961 1 C s 8 0.510409 1 C s + 9 -0.166050 1 C s + + Vector 90 Occ=0.000000D+00 E= 6.630290D+01 + MO Center= -2.1D-17, -9.9D-17, 6.7D-17, r^2= 5.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.647571 1 C pz 27 -1.557104 1 C pz + 12 -0.943417 1 C pz 23 -0.695765 1 C py + 26 0.657561 1 C py 15 0.472717 1 C pz + 11 0.398403 1 C py 18 -0.250729 1 C pz + 22 0.235996 1 C px 25 -0.223038 1 C px + + Vector 91 Occ=0.000000D+00 E= 6.630290D+01 + MO Center= 4.8D-17, -1.9D-17, -8.3D-18, r^2= 5.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.736191 1 C px 25 -1.640859 1 C px + 10 -0.994162 1 C px 13 0.498144 1 C px + 23 0.487951 1 C py 26 -0.461158 1 C py + 11 -0.279406 1 C py 16 -0.264215 1 C px + 28 0.166235 1 C px + + Vector 92 Occ=0.000000D+00 E= 6.634334D+01 + MO Center= -4.5D-17, 1.1D-16, 7.2D-17, r^2= 5.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.592057 1 C py 26 -1.503792 1 C py + 11 -0.911938 1 C py 24 0.733832 1 C pz + 27 -0.693148 1 C pz 14 0.456905 1 C py + 22 -0.429425 1 C px 12 -0.420342 1 C pz + 25 0.405617 1 C px 10 0.245977 1 C px + + Vector 93 Occ=0.000000D+00 E= 9.865573D+01 + MO Center= 3.3D-17, 2.2D-19, -4.5D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.757937 1 C f 1 79 0.486169 1 C f -2 + 84 -0.328699 1 C f 3 81 -0.220635 1 C f 0 + 78 0.164633 1 C f -3 + + Vector 94 Occ=0.000000D+00 E= 9.865573D+01 + MO Center= 1.6D-18, -2.2D-17, -1.1D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -0.608487 1 C f 2 81 0.561402 1 C f 0 + 80 -0.372458 1 C f -1 78 0.308057 1 C f -3 + 82 0.205880 1 C f 1 79 -0.161385 1 C f -2 + + Vector 95 Occ=0.000000D+00 E= 9.867875D+01 + MO Center= 5.0D-18, -4.6D-17, -5.4D-18, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 81 0.656377 1 C f 0 78 -0.477410 1 C f -3 + 84 -0.443638 1 C f 3 80 0.341960 1 C f -1 + + Vector 96 Occ=0.000000D+00 E= 9.867875D+01 + MO Center= 1.2D-17, -4.3D-17, -3.0D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 0.580941 1 C f -2 82 -0.560711 1 C f 1 + 84 -0.347314 1 C f 3 83 -0.330915 1 C f 2 + 78 0.295545 1 C f -3 80 0.173722 1 C f -1 + + Vector 97 Occ=0.000000D+00 E= 9.869254D+01 + MO Center= -2.9D-18, -4.7D-17, -8.0D-18, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 -0.578892 1 C f 3 78 0.563597 1 C f -3 + 79 -0.499155 1 C f -2 83 0.309422 1 C f 2 + + Vector 98 Occ=0.000000D+00 E= 9.869254D+01 + MO Center= 6.3D-19, -4.4D-17, -2.8D-18, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.836285 1 C f -1 83 -0.301205 1 C f 2 + 78 0.257016 1 C f -3 82 0.223543 1 C f 1 + 84 0.207717 1 C f 3 79 -0.205921 1 C f -2 + + Vector 99 Occ=0.000000D+00 E= 9.869713D+01 + MO Center= 2.4D-18, -1.3D-16, -6.6D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.568356 1 C f 2 81 0.442084 1 C f 0 + 84 0.428647 1 C f 3 78 0.424398 1 C f -3 + 79 0.330662 1 C f -2 + + Vector 100 Occ=0.000000D+00 E= 1.151039D+02 + MO Center= -4.6D-17, -4.9D-18, 6.7D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 1.008584 1 C d 1 52 -0.499833 1 C d 1 + 54 0.381480 1 C d -2 55 -0.302818 1 C d -1 + 58 -0.275856 1 C d 2 37 0.193191 1 C d 1 + 49 -0.189053 1 C d -2 50 0.150070 1 C d -1 + + Vector 101 Occ=0.000000D+00 E= 1.151039D+02 + MO Center= 1.7D-17, -2.6D-17, 1.1D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.832864 1 C d 0 58 -0.563910 1 C d 2 + 51 -0.412750 1 C d 0 55 -0.394190 1 C d -1 + 54 -0.365698 1 C d -2 53 0.279462 1 C d 2 + 50 0.195352 1 C d -1 49 0.181232 1 C d -2 + 57 -0.182011 1 C d 1 36 0.159532 1 C d 0 + + Vector 102 Occ=0.000000D+00 E= 1.151263D+02 + MO Center= 2.3D-17, -6.8D-18, 1.1D-17, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.875739 1 C d -2 58 -0.574807 1 C d 2 + 57 -0.475935 1 C d 1 49 -0.434107 1 C d -2 + 53 0.284934 1 C d 2 52 0.235923 1 C d 1 + 34 0.167816 1 C d -2 + + Vector 103 Occ=0.000000D+00 E= 1.151263D+02 + MO Center= 5.7D-18, -4.3D-17, -1.2D-18, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.756030 1 C d -1 56 0.736625 1 C d 0 + 50 -0.374767 1 C d -1 51 -0.365148 1 C d 0 + 54 0.333886 1 C d -2 58 0.297779 1 C d 2 + 49 -0.165508 1 C d -2 + + Vector 104 Occ=0.000000D+00 E= 1.151337D+02 + MO Center= 1.4D-17, 1.6D-17, 7.2D-18, r^2= 2.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -0.721633 1 C d 2 55 0.717446 1 C d -1 + 54 -0.419836 1 C d -2 53 0.357745 1 C d 2 + 50 -0.355669 1 C d -1 56 -0.291089 1 C d 0 + 49 0.208131 1 C d -2 57 0.193516 1 C d 1 + + Vector 105 Occ=0.000000D+00 E= 1.215482D+02 + MO Center= -6.2D-18, -3.0D-17, 1.7D-18, r^2= 4.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 5.715575 1 C s 6 4.392563 1 C s + 7 -3.722977 1 C s 1 2.655251 1 C s + 8 2.664212 1 C s 3 0.847036 1 C s + 4 -0.593581 1 C s 5 0.288850 1 C s + + Vector 106 Occ=0.000000D+00 E= 2.248202D+02 + MO Center= -6.9D-18, -2.2D-17, 6.2D-18, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -1.513156 1 C px 25 1.494630 1 C px + 22 -0.904749 1 C px 10 0.464336 1 C px + 30 -0.442079 1 C pz 27 0.436667 1 C pz + 24 -0.264329 1 C pz 13 -0.233793 1 C px + 29 -0.204374 1 C py 26 0.201871 1 C py + + Vector 107 Occ=0.000000D+00 E= 2.248202D+02 + MO Center= -2.7D-17, -5.7D-17, 2.5D-18, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 -1.383364 1 C pz 27 1.366427 1 C pz + 24 -0.827143 1 C pz 29 0.720407 1 C py + 26 -0.711587 1 C py 23 0.430747 1 C py + 12 0.424508 1 C pz 28 0.306858 1 C px + 25 -0.303101 1 C px 11 -0.221069 1 C py + + Vector 108 Occ=0.000000D+00 E= 2.248392D+02 + MO Center= -1.3D-17, -1.0D-17, -3.1D-18, r^2= 1.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 -1.402189 1 C py 26 1.385160 1 C py + 23 -0.838581 1 C py 30 -0.646315 1 C pz + 27 0.638466 1 C pz 11 0.430403 1 C py + 24 -0.386530 1 C pz 28 0.378212 1 C px + 25 -0.373618 1 C px 22 0.226190 1 C px + + Vector 109 Occ=0.000000D+00 E= 5.084469D+02 + MO Center= -1.4D-17, -3.6D-17, 3.1D-18, r^2= 1.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 68.411147 1 C s 2 43.112051 1 C s + 6 -13.880356 1 C s 7 -7.956733 1 C s + 8 -7.232811 1 C s 3 -0.260955 1 C s + 4 0.205742 1 C s + + + Final MO vectors + ---------------- + + + global array: scf_init: MOs[1:109,1:109], handle: -1000 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 0.99370 0.00059 -0.00000 -0.00000 0.00000 -0.07328 + 2 0.00103 0.34491 -0.00000 -0.00000 0.00000 -0.20048 + 3 0.01599 0.28105 -0.00000 -0.00000 0.00000 -0.20143 + 4 -0.00368 0.59184 0.00000 0.00000 -0.00000 0.25698 + 5 0.00171 0.27154 -0.00000 -0.00000 0.00000 -1.38209 + 6 0.00044 0.00026 -0.00000 -0.00000 0.00000 -0.02902 + 7 -0.00002 -0.00008 0.00000 -0.00000 0.00000 0.00059 + 8 0.00005 0.00007 -0.00000 -0.00000 0.00000 -0.00160 + 9 -0.00044 0.00291 0.00000 0.00000 -0.00000 1.82207 + 10 -0.00000 0.00000 -0.03962 0.09321 0.01070 0.00000 + 11 -0.00000 -0.00000 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0.000000000000 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 -0.03 0.44 1.13 0.48 0.00 -0.00 0.00 0.00 0.18 0.55 0.83 0.43 0.00 -0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 + 0.00 0.00 0.00 0.00 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 6.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 -0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -3.959077 0.000000 0.000000 + 2 1 1 0 0.697097 0.000000 0.000000 + 2 1 0 1 0.321315 0.000000 0.000000 + 2 0 2 0 -6.355481 0.000000 0.000000 + 2 0 1 1 -1.191250 0.000000 0.000000 + 2 0 0 2 -4.320136 0.000000 0.000000 + + + Parallel integral file used 45 records with 0 large values + + + Task times cpu: 1.0s wall: 1.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 173 173 3084 1894 1828 0 0 74 +number of processes/call 1.17e+15 1.98e+13 3.62e+12 0.00e+00 0.00e+00 +bytes total: 1.58e+07 6.27e+06 2.52e+06 0.00e+00 0.00e+00 5.92e+02 +bytes remote: 5.16e+06 4.60e+05 3.85e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 746232 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 17 14 + current total bytes 0 0 + maximum total bytes 73949288 42712952 + maximum total K-bytes 73950 42713 + maximum total M-bytes 74 43 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 1.1s wall: 1.2s diff --git a/data/NWChem/basicNWChem7.0/Trp_polar.in b/data/NWChem/basicNWChem7.0/Trp_polar.in new file mode 100644 index 000000000..36114384c --- /dev/null +++ b/data/NWChem/basicNWChem7.0/Trp_polar.in @@ -0,0 +1,48 @@ +echo + +geometry units angstrom noautoz nocenter +symmetry c1 +N -0.0699826875 0.3321987191 0.2821283177 +C 1.3728035449 0.0970713322 -0.0129587739 +C 2.0969275417 -0.0523593054 1.3682652221 +O 3.1382490088 -0.6563684788 1.5380162924 +C 1.9529664597 1.3136139853 -0.7956021969 +H 1.8442727348 2.2050605044 -0.1801631789 +H 1.3455899915 1.4594935008 -1.6885689523 +C 3.4053646872 1.1270611844 -1.1918075237 +C 4.4845249667 1.6235038050 -0.5598918002 +N 5.6509089647 1.2379326369 -1.2284610654 +H 6.6009314349 1.4112351003 -0.9028629397 +C 5.2921619642 0.4356274269 -2.3131617003 +C 3.8942019475 0.3557998019 -2.3263315791 +C 3.2659168792 -0.3832607567 -3.3431309548 +H 2.1864306677 -0.4577058843 -3.3815918670 +C 4.0381762333 -1.0087512639 -4.2870993776 +H 3.5696890585 -1.5824763141 -5.0755609734 +C 5.4445159165 -0.9194874753 -4.2519002882 +H 6.0229926396 -1.4277973542 -5.0130007062 +C 6.0869576238 -0.2024044961 -3.2767702726 +H 7.1656650647 -0.1287762497 -3.2458650647 +H 4.5457621618 2.2425310766 0.3253979653 +H -0.5159777859 0.7478905868 -0.5487661007 +H 1.5420526570 -0.8143939718 -0.5935463196 +H -0.5302278747 -0.5823989653 0.4084507634 +O 1.4575846656 0.5996887308 2.4093500287 +H 0.5990015339 0.8842421241 2.0047830456 +end + +basis +* library sto-3g +end + +scf + thresh 1.0e-9 +end + +property + response 1 0.0 + convergence 1e-8 +end + +task scf property + diff --git a/data/NWChem/basicNWChem7.0/Trp_polar.out b/data/NWChem/basicNWChem7.0/Trp_polar.out new file mode 100644 index 000000000..a6e145c18 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/Trp_polar.out @@ -0,0 +1,1313 @@ + argument 1 = Trp_polar.in + + + +============================== echo of input deck ============================== +echo + +geometry units angstrom noautoz nocenter +symmetry c1 +N -0.0699826875 0.3321987191 0.2821283177 +C 1.3728035449 0.0970713322 -0.0129587739 +C 2.0969275417 -0.0523593054 1.3682652221 +O 3.1382490088 -0.6563684788 1.5380162924 +C 1.9529664597 1.3136139853 -0.7956021969 +H 1.8442727348 2.2050605044 -0.1801631789 +H 1.3455899915 1.4594935008 -1.6885689523 +C 3.4053646872 1.1270611844 -1.1918075237 +C 4.4845249667 1.6235038050 -0.5598918002 +N 5.6509089647 1.2379326369 -1.2284610654 +H 6.6009314349 1.4112351003 -0.9028629397 +C 5.2921619642 0.4356274269 -2.3131617003 +C 3.8942019475 0.3557998019 -2.3263315791 +C 3.2659168792 -0.3832607567 -3.3431309548 +H 2.1864306677 -0.4577058843 -3.3815918670 +C 4.0381762333 -1.0087512639 -4.2870993776 +H 3.5696890585 -1.5824763141 -5.0755609734 +C 5.4445159165 -0.9194874753 -4.2519002882 +H 6.0229926396 -1.4277973542 -5.0130007062 +C 6.0869576238 -0.2024044961 -3.2767702726 +H 7.1656650647 -0.1287762497 -3.2458650647 +H 4.5457621618 2.2425310766 0.3253979653 +H -0.5159777859 0.7478905868 -0.5487661007 +H 1.5420526570 -0.8143939718 -0.5935463196 +H -0.5302278747 -0.5823989653 0.4084507634 +O 1.4575846656 0.5996887308 2.4093500287 +H 0.5990015339 0.8842421241 2.0047830456 +end + +basis +* library sto-3g +end + +scf + thresh 1.0e-9 +end + +property + response 1 0.0 + convergence 1e-8 +end + +task scf property + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:27:17 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = Trp_polar.in + prefix = Trp_polar. + data base = ./Trp_polar.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 N 7.0000 -0.06998269 0.33219872 0.28212832 + 2 C 6.0000 1.37280354 0.09707133 -0.01295877 + 3 C 6.0000 2.09692754 -0.05235931 1.36826522 + 4 O 8.0000 3.13824901 -0.65636848 1.53801629 + 5 C 6.0000 1.95296646 1.31361399 -0.79560220 + 6 H 1.0000 1.84427273 2.20506050 -0.18016318 + 7 H 1.0000 1.34558999 1.45949350 -1.68856895 + 8 C 6.0000 3.40536469 1.12706118 -1.19180752 + 9 C 6.0000 4.48452497 1.62350381 -0.55989180 + 10 N 7.0000 5.65090896 1.23793264 -1.22846107 + 11 H 1.0000 6.60093143 1.41123510 -0.90286294 + 12 C 6.0000 5.29216196 0.43562743 -2.31316170 + 13 C 6.0000 3.89420195 0.35579980 -2.32633158 + 14 C 6.0000 3.26591688 -0.38326076 -3.34313095 + 15 H 1.0000 2.18643067 -0.45770588 -3.38159187 + 16 C 6.0000 4.03817623 -1.00875126 -4.28709938 + 17 H 1.0000 3.56968906 -1.58247631 -5.07556097 + 18 C 6.0000 5.44451592 -0.91948748 -4.25190029 + 19 H 1.0000 6.02299264 -1.42779735 -5.01300071 + 20 C 6.0000 6.08695762 -0.20240450 -3.27677027 + 21 H 1.0000 7.16566506 -0.12877625 -3.24586506 + 22 H 1.0000 4.54576216 2.24253108 0.32539797 + 23 H 1.0000 -0.51597779 0.74789059 -0.54876610 + 24 H 1.0000 1.54205266 -0.81439397 -0.59354632 + 25 H 1.0000 -0.53022787 -0.58239897 0.40845076 + 26 O 8.0000 1.45758467 0.59968873 2.40935003 + 27 H 1.0000 0.59900153 0.88424212 2.00478305 + + Atomic Mass + ----------- + + N 14.003070 + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 957.1064036872 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 676.9309203764 54.4484313070 -224.6487895865 + + + XYZ format geometry + ------------------- + 27 + geometry + N -0.06998269 0.33219872 0.28212832 + C 1.37280354 0.09707133 -0.01295877 + C 2.09692754 -0.05235931 1.36826522 + O 3.13824901 -0.65636848 1.53801629 + C 1.95296646 1.31361399 -0.79560220 + H 1.84427273 2.20506050 -0.18016318 + H 1.34558999 1.45949350 -1.68856895 + C 3.40536469 1.12706118 -1.19180752 + C 4.48452497 1.62350380 -0.55989180 + N 5.65090896 1.23793264 -1.22846107 + H 6.60093143 1.41123510 -0.90286294 + C 5.29216196 0.43562743 -2.31316170 + C 3.89420195 0.35579980 -2.32633158 + C 3.26591688 -0.38326076 -3.34313095 + H 2.18643067 -0.45770588 -3.38159187 + C 4.03817623 -1.00875126 -4.28709938 + H 3.56968906 -1.58247631 -5.07556097 + C 5.44451592 -0.91948748 -4.25190029 + H 6.02299264 -1.42779735 -5.01300071 + C 6.08695762 -0.20240450 -3.27677027 + H 7.16566506 -0.12877625 -3.24586506 + H 4.54576216 2.24253108 0.32539797 + H -0.51597779 0.74789059 -0.54876610 + H 1.54205266 -0.81439397 -0.59354632 + H -0.53022787 -0.58239897 0.40845076 + O 1.45758467 0.59968873 2.40935003 + H 0.59900153 0.88424212 2.00478305 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 N | 2.81816 | 1.49131 + 3 C | 2 C | 2.96058 | 1.56667 + 4 O | 3 C | 2.29739 | 1.21573 + 5 C | 2 C | 2.94524 | 1.55856 + 6 H | 5 C | 2.05733 | 1.08869 + 7 H | 5 C | 2.05935 | 1.08976 + 8 C | 5 C | 2.86668 | 1.51698 + 9 C | 8 C | 2.54262 | 1.34550 + 10 N | 9 C | 2.64298 | 1.39861 + 11 H | 10 N | 1.92584 | 1.01911 + 12 C | 10 N | 2.63816 | 1.39605 + 13 C | 8 C | 2.75210 | 1.45635 + 13 C | 12 C | 2.64618 | 1.40030 + 14 C | 13 C | 2.65561 | 1.40529 + 15 H | 14 C | 2.04607 | 1.08273 + 16 C | 14 C | 2.59017 | 1.37066 + 17 H | 16 C | 2.04432 | 1.08181 + 18 C | 16 C | 2.66378 | 1.40961 + 19 H | 18 C | 2.04605 | 1.08272 + 20 C | 12 C | 2.65056 | 1.40261 + 20 C | 18 C | 2.58956 | 1.37033 + 21 H | 20 C | 2.04404 | 1.08166 + 22 H | 9 C | 2.04465 | 1.08198 + 23 H | 1 N | 1.94752 | 1.03058 + 24 H | 2 C | 2.06707 | 1.09384 + 25 H | 1 N | 1.94951 | 1.03164 + 26 O | 3 C | 2.61697 | 1.38484 + 27 H | 26 O | 1.87246 | 0.99086 + ------------------------------------------------------------------------------ + number of included internuclear distances: 28 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 N | 23 H | 108.83 + 2 C | 1 N | 25 H | 108.43 + 23 H | 1 N | 25 H | 105.26 + 1 N | 2 C | 3 C | 106.72 + 1 N | 2 C | 5 C | 109.66 + 1 N | 2 C | 24 H | 112.71 + 3 C | 2 C | 5 C | 110.19 + 3 C | 2 C | 24 H | 108.48 + 5 C | 2 C | 24 H | 109.04 + 2 C | 3 C | 4 O | 124.50 + 2 C | 3 C | 26 O | 113.86 + 4 O | 3 C | 26 O | 121.63 + 2 C | 5 C | 6 H | 108.55 + 2 C | 5 C | 7 H | 107.97 + 2 C | 5 C | 8 C | 113.05 + 6 H | 5 C | 7 H | 107.34 + 6 H | 5 C | 8 C | 110.12 + 7 H | 5 C | 8 C | 109.64 + 5 C | 8 C | 9 C | 126.86 + 5 C | 8 C | 13 C | 126.15 + 9 C | 8 C | 13 C | 106.98 + 8 C | 9 C | 10 N | 110.04 + 8 C | 9 C | 22 H | 129.85 + 10 N | 9 C | 22 H | 120.11 + 9 C | 10 N | 11 H | 125.30 + 9 C | 10 N | 12 C | 108.39 + 11 H | 10 N | 12 C | 125.84 + 10 N | 12 C | 13 C | 107.25 + 10 N | 12 C | 20 C | 130.51 + 13 C | 12 C | 20 C | 122.23 + 8 C | 13 C | 12 C | 107.31 + 8 C | 13 C | 14 C | 133.80 + 12 C | 13 C | 14 C | 118.89 + 13 C | 14 C | 15 H | 120.50 + 13 C | 14 C | 16 C | 119.10 + 15 H | 14 C | 16 C | 120.39 + 14 C | 16 C | 17 H | 120.00 + 14 C | 16 C | 18 C | 121.07 + 17 H | 16 C | 18 C | 118.94 + 16 C | 18 C | 19 H | 119.06 + 16 C | 18 C | 20 C | 121.24 + 19 H | 18 C | 20 C | 119.70 + 12 C | 20 C | 18 C | 117.47 + 12 C | 20 C | 21 H | 120.96 + 18 C | 20 C | 21 H | 121.57 + 3 C | 26 O | 27 H | 103.20 + ------------------------------------------------------------------------------ + number of included internuclear angles: 46 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.91061690E+01 0.154329 + 1 S 1.80523120E+01 0.535328 + 1 S 4.88566020E+00 0.444635 + + 2 S 3.78045590E+00 -0.099967 + 2 S 8.78496600E-01 0.399513 + 2 S 2.85714400E-01 0.700115 + + 3 P 3.78045590E+00 0.155916 + 3 P 8.78496600E-01 0.607684 + 3 P 2.85714400E-01 0.391957 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30709320E+02 0.154329 + 1 S 2.38088610E+01 0.535328 + 1 S 6.44360830E+00 0.444635 + + 2 S 5.03315130E+00 -0.099967 + 2 S 1.16959610E+00 0.399513 + 2 S 3.80389000E-01 0.700115 + + 3 P 5.03315130E+00 0.155916 + 3 P 1.16959610E+00 0.607684 + 3 P 3.80389000E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N sto-3g 3 5 2s1p + C sto-3g 3 5 2s1p + O sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 87 + atoms = 27 + closed shells = 54 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./Trp_polar.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + N sto-3g 3 5 2s1p + C sto-3g 3 5 2s1p + O sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -669.34767099 + + Non-variational initial energy + ------------------------------ + + Total energy = -674.004747 + 1-e energy = -2827.374978 + 2-e energy = 1196.263827 + HOMO = -0.025644 + LUMO = 0.219320 + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-09 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-11 + ---------------------------------------------- + + + Integral file = ./Trp_polar.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 59 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 8.876D+05 #integrals = 5.254D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 4 moved= 16 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -673.3333996737 1.65D+00 4.34D-01 1.8 + 2 -673.5579531920 5.23D-01 9.82D-02 1.9 + 3 -673.5901146604 4.41D-02 1.96D-02 2.0 + 4 -673.5905709880 9.27D-04 3.19D-04 2.1 + 5 -673.5905711125 4.29D-07 2.12D-07 2.3 + 6 -673.5905711125 8.40D-11 1.57D-11 2.6 + + + Final RHF results + ------------------ + + Total SCF energy = -673.590571112546 + One-electron energy = -2824.796309158328 + Two-electron energy = 1194.099334358534 + Nuclear repulsion energy = 957.106403687248 + + Time for solution = 2.1s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.2690 + 2 -20.2423 + 3 -15.3897 + 4 -15.3454 + 5 -11.1482 + 6 -11.0985 + 7 -11.0681 + 8 -11.0652 + 9 -11.0634 + 10 -11.0254 + 11 -11.0253 + 12 -11.0239 + 13 -11.0160 + 14 -11.0149 + 15 -11.0115 + 16 -1.3477 + 17 -1.2578 + 18 -1.2200 + 19 -1.1538 + 20 -1.0745 + 21 -1.0255 + 22 -0.9593 + 23 -0.9368 + 24 -0.9133 + 25 -0.8376 + 26 -0.7831 + 27 -0.7494 + 28 -0.7106 + 29 -0.6926 + 30 -0.6692 + 31 -0.6484 + 32 -0.6169 + 33 -0.6023 + 34 -0.5984 + 35 -0.5808 + 36 -0.5565 + 37 -0.5428 + 38 -0.5369 + 39 -0.5241 + 40 -0.5177 + 41 -0.4979 + 42 -0.4872 + 43 -0.4788 + 44 -0.4597 + 45 -0.4446 + 46 -0.4385 + 47 -0.4167 + 48 -0.4139 + 49 -0.3697 + 50 -0.3285 + 51 -0.3256 + 52 -0.3067 + 53 -0.2426 + 54 -0.2257 + 55 0.2476 + 56 0.2952 + 57 0.3185 + 58 0.3694 + 59 0.5218 + 60 0.5336 + 61 0.5610 + 62 0.5686 + 63 0.5784 + 64 0.6126 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 16 Occ=2.000000D+00 E=-1.347680D+00 + MO Center= 2.1D+00, 1.4D-02, 1.8D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.531215 26 O s 17 0.498667 4 O s + 12 0.316154 3 C s 82 -0.150376 26 O s + + Vector 17 Occ=2.000000D+00 E=-1.257839D+00 + MO Center= 2.1D+00, 3.0D-02, 1.8D+00, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 -0.601122 26 O s 17 0.575285 4 O s + 13 0.170404 3 C px 82 0.165880 26 O s + 16 -0.163653 4 O s + + Vector 18 Occ=2.000000D+00 E=-1.219988D+00 + MO Center= 5.2D+00, 1.1D+00, -1.4D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.575738 10 N s 45 0.240490 12 C s + 34 0.224719 9 C s 38 -0.178031 10 N s + + Vector 19 Occ=2.000000D+00 E=-1.153790D+00 + MO Center= 3.5D-01, 2.5D-01, 1.2D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.642899 1 N s 7 0.295156 2 C s + 1 -0.192010 1 N s 83 -0.156776 26 O s + + Vector 20 Occ=2.000000D+00 E=-1.074547D+00 + MO Center= 4.7D+00, -2.5D-01, -3.2D+00, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.285819 16 C s 67 0.282627 18 C s + 55 0.274831 14 C s 73 0.245285 20 C s + 39 -0.239637 10 N s 50 0.218933 13 C s + 45 0.154581 12 C s + + Vector 21 Occ=2.000000D+00 E=-1.025525D+00 + MO Center= 3.3D+00, 8.9D-01, -1.2D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.359819 8 C s 22 0.344314 5 C s + 39 -0.238179 10 N s 2 -0.214051 1 N s + 50 0.172242 13 C s 34 0.159961 9 C s + 73 -0.154572 20 C s + + Vector 22 Occ=2.000000D+00 E=-9.592735D-01 + MO Center= 3.5D+00, 1.5D-01, -2.1D+00, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.298207 20 C s 22 0.288463 5 C s + 55 -0.277279 14 C s 50 -0.233848 13 C s + 7 0.216453 2 C s 67 0.212467 18 C s + 2 -0.209225 1 N s + + Vector 23 Occ=2.000000D+00 E=-9.367758D-01 + MO Center= 4.5D+00, -1.6D-03, -2.8D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.363784 16 C s 45 -0.316245 12 C s + 39 0.241637 10 N s 50 -0.229010 13 C s + 73 -0.194785 20 C s 55 0.186911 14 C s + + Vector 24 Occ=2.000000D+00 E=-9.133381D-01 + MO Center= 3.9D+00, 4.9D-01, -1.6D+00, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.346897 9 C s 67 0.262647 18 C s + 7 -0.236270 2 C s 29 0.231264 8 C s + 55 -0.197754 14 C s 45 -0.173508 12 C s + 2 0.168680 1 N s 39 -0.159444 10 N s + + Vector 25 Occ=2.000000D+00 E=-8.376413D-01 + MO Center= 2.0D+00, 6.0D-01, -2.3D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.366757 2 C s 22 -0.353749 5 C s + 12 0.243104 3 C s 17 -0.179285 4 O s + 27 -0.153456 7 H s + + Vector 26 Occ=2.000000D+00 E=-7.830515D-01 + MO Center= 4.7D+00, 1.2D-01, -2.7D+00, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.286415 20 C s 55 0.283644 14 C s + 34 0.245928 9 C s 61 -0.205605 16 C s + 67 -0.171985 18 C s 78 0.157696 22 H s + 42 0.152741 10 N pz + + Vector 27 Occ=2.000000D+00 E=-7.493745D-01 + MO Center= 4.6D+00, 5.8D-02, -2.8D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.275514 18 C s 45 0.265878 12 C s + 50 -0.260178 13 C s 61 0.240655 16 C s + 58 -0.177226 14 C pz 76 0.174157 20 C pz + 34 0.164559 9 C s 71 -0.161044 19 H s + 43 -0.156197 11 H s + + Vector 28 Occ=2.000000D+00 E=-7.105980D-01 + MO Center= 4.0D+00, 6.4D-01, -1.6D+00, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.328894 8 C s 46 0.188073 12 C px + 34 -0.184522 9 C s 23 0.177277 5 C px + 40 0.171372 10 N px 35 -0.170195 9 C px + 78 -0.158062 22 H s + + Vector 29 Occ=2.000000D+00 E=-6.926341D-01 + MO Center= 1.9D+00, 2.2D-01, 9.7D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.454821 3 C s 17 -0.324807 4 O s + 84 0.295884 26 O px 87 -0.239712 27 H s + 83 -0.204994 26 O s 10 0.194175 2 C pz + 80 -0.193384 24 H s 7 -0.182036 2 C s + 85 -0.182378 26 O py 86 -0.170177 26 O pz + + Vector 30 Occ=2.000000D+00 E=-6.691635D-01 + MO Center= 4.1D+00, 4.8D-01, -1.6D+00, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.337163 10 N px 43 0.244182 11 H s + 59 -0.176520 15 H s 68 -0.164864 18 C px + 29 0.160693 8 C s 23 0.159415 5 C px + 56 0.156672 14 C px 55 -0.152715 14 C s + + Vector 31 Occ=2.000000D+00 E=-6.483890D-01 + MO Center= 1.7D+00, 3.3D-01, 3.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.279279 2 C pz 84 -0.276538 26 O px + 15 -0.256402 3 C pz 87 0.245388 27 H s + 80 -0.230715 24 H s 5 0.214878 1 N pz + 26 0.166665 6 H s 83 -0.157332 26 O s + 24 0.150933 5 C py + + Vector 32 Occ=2.000000D+00 E=-6.168923D-01 + MO Center= 1.3D+00, 3.2D-01, -3.9D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.392993 1 N py 81 -0.349041 25 H s + 79 0.235936 23 H s 9 0.227275 2 C py + 5 -0.187064 1 N pz 40 0.174520 10 N px + + Vector 33 Occ=2.000000D+00 E=-6.023242D-01 + MO Center= 4.7D+00, 2.2D-01, -2.5D+00, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.268459 19 H s 78 0.265734 22 H s + 70 -0.249517 18 C pz 37 0.242706 9 C pz + 45 0.215779 12 C s 42 -0.177068 10 N pz + 69 -0.174352 18 C py 56 -0.169329 14 C px + 36 0.150070 9 C py + + Vector 34 Occ=2.000000D+00 E=-5.983567D-01 + MO Center= 3.8D+00, 1.1D-01, -2.4D+00, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.268042 17 H s 50 0.214861 13 C s + 64 -0.215759 16 C pz 77 0.204245 21 H s + 32 -0.191465 8 C pz 74 0.191526 20 C px + 35 0.178966 9 C px 27 0.150281 7 H s + + Vector 35 Occ=2.000000D+00 E=-5.807631D-01 + MO Center= 1.7D+00, 2.5D-01, 2.0D-01, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.400451 1 N px 8 -0.338065 2 C px + 79 -0.251506 23 H s 20 0.243816 4 O pz + 15 0.230001 3 C pz 17 0.221736 4 O s + 35 -0.166804 9 C px 12 -0.152341 3 C s + + Vector 36 Occ=2.000000D+00 E=-5.564603D-01 + MO Center= 3.2D+00, 4.0D-01, -1.4D+00, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.293745 5 C pz 74 0.242317 20 C px + 27 -0.224135 7 H s 77 0.204323 21 H s + 56 0.194241 14 C px 4 -0.176237 1 N py + 59 -0.168891 15 H s 26 0.167040 6 H s + 81 0.157362 25 H s + + Vector 37 Occ=2.000000D+00 E=-5.428143D-01 + MO Center= 3.9D+00, 1.3D-01, -2.0D+00, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 -0.273600 14 C px 74 -0.257860 20 C px + 42 0.253839 10 N pz 59 0.222839 15 H s + 47 -0.212804 12 C py 77 -0.212948 21 H s + 53 0.174499 13 C pz 14 0.156000 3 C py + 31 -0.155101 8 C py + + Vector 38 Occ=2.000000D+00 E=-5.368602D-01 + MO Center= 4.1D+00, 2.0D-01, -2.0D+00, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.242506 13 C px 62 -0.243344 16 C px + 68 0.241772 18 C px 46 -0.238330 12 C px + 40 0.232331 10 N px 43 0.202815 11 H s + 24 0.178602 5 C py 58 -0.161623 14 C pz + + Vector 39 Occ=2.000000D+00 E=-5.240885D-01 + MO Center= 4.0D+00, 6.4D-01, -1.3D+00, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.395332 10 N py 48 -0.247501 12 C pz + 37 -0.199947 9 C pz 25 0.188806 5 C pz + 27 -0.178813 7 H s 14 0.165023 3 C py + 47 0.164298 12 C py 75 0.156897 20 C py + 85 0.151297 26 O py + + Vector 40 Occ=2.000000D+00 E=-5.177421D-01 + MO Center= 3.6D+00, 5.8D-01, -1.2D+00, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.234648 6 H s 24 0.220735 5 C py + 42 0.214794 10 N pz 78 -0.207080 22 H s + 36 -0.197463 9 C py 18 -0.193903 4 O px + 58 0.193257 14 C pz 14 -0.192070 3 C py + 76 0.192914 20 C pz 47 -0.183427 12 C py + + Vector 41 Occ=2.000000D+00 E=-4.979350D-01 + MO Center= 2.3D+00, 8.1D-02, 9.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.395558 3 C px 19 0.357805 4 O py + 17 -0.322219 4 O s 85 0.316946 26 O py + 18 -0.252297 4 O px 23 -0.188956 5 C px + 86 0.172514 26 O pz 79 -0.170958 23 H s + 20 -0.154188 4 O pz + + Vector 42 Occ=2.000000D+00 E=-4.871602D-01 + MO Center= 2.7D+00, 5.4D-01, -2.1D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.287630 4 O px 86 -0.275536 26 O pz + 27 0.268758 7 H s 14 0.265311 3 C py + 30 0.250408 8 C px 23 -0.246383 5 C px + 17 0.182842 4 O s 85 0.177600 26 O py + 25 -0.174829 5 C pz 3 -0.163556 1 N px + + Vector 43 Occ=2.000000D+00 E=-4.787739D-01 + MO Center= 4.0D+00, 2.3D-01, -2.0D+00, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.295931 19 H s 70 -0.239669 18 C pz + 24 -0.230110 5 C py 26 -0.214842 6 H s + 48 -0.198400 12 C pz 78 -0.188058 22 H s + 68 0.168797 18 C px 37 -0.162765 9 C pz + 41 0.162051 10 N py 32 0.153723 8 C pz + + Vector 44 Occ=2.000000D+00 E=-4.597271D-01 + MO Center= 2.3D+00, 4.6D-01, -2.5D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.305448 26 O py 23 0.260020 5 C px + 9 -0.238458 2 C py 30 -0.227630 8 C px + 24 0.223691 5 C py 3 0.214039 1 N px + 8 -0.208680 2 C px 84 0.208861 26 O px + 25 -0.173655 5 C pz 81 -0.171811 25 H s + + Vector 45 Occ=2.000000D+00 E=-4.446253D-01 + MO Center= 3.0D+00, -8.3D-02, -6.4D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.368069 26 O pz 83 0.286875 26 O s + 65 -0.237374 17 H s 20 -0.235346 4 O pz + 87 -0.225135 27 H s 19 -0.213269 4 O py + 58 -0.196845 14 C pz 53 0.188777 13 C pz + 84 0.184974 26 O px 64 0.181991 16 C pz + + Vector 46 Occ=2.000000D+00 E=-4.384767D-01 + MO Center= 3.0D+00, 4.3D-02, -8.4D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.305882 26 O pz 20 -0.236591 4 O pz + 83 0.233090 26 O s 65 0.227003 17 H s + 19 -0.203332 4 O py 53 -0.193604 13 C pz + 87 -0.190988 27 H s 64 -0.174072 16 C pz + 80 -0.168383 24 H s 58 0.164333 14 C pz + + Vector 47 Occ=2.000000D+00 E=-4.166885D-01 + MO Center= 4.6D+00, -4.0D-02, -2.9D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.305747 10 N py 63 -0.287507 16 C py + 69 -0.283975 18 C py 57 -0.260469 14 C py + 42 -0.248905 10 N pz 64 0.234031 16 C pz + 36 0.204013 9 C py 75 -0.196376 20 C py + 70 0.189343 18 C pz 76 0.168679 20 C pz + + Vector 48 Occ=2.000000D+00 E=-4.139122D-01 + MO Center= 4.2D+00, 1.6D-01, -2.6D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.334368 12 C px 51 -0.319413 13 C px + 62 -0.233485 16 C px 59 -0.228997 15 H s + 77 -0.225661 21 H s 74 -0.216315 20 C px + 56 0.205514 14 C px 68 0.206529 18 C px + 32 -0.192868 8 C pz 31 -0.171550 8 C py + + Vector 49 Occ=2.000000D+00 E=-3.697146D-01 + MO Center= 4.1D-01, 3.3D-01, 5.5D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623648 1 N pz 4 0.477512 1 N py + 2 0.347199 1 N s 86 0.225787 26 O pz + 80 0.210220 24 H s 20 0.199290 4 O pz + 84 0.184432 26 O px 8 0.178807 2 C px + + Vector 50 Occ=2.000000D+00 E=-3.285250D-01 + MO Center= 2.3D+00, 3.5D-02, 1.8D+00, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.616644 26 O py 19 -0.493844 4 O py + 18 -0.330309 4 O px 84 0.314412 26 O px + 14 -0.237817 3 C py 86 -0.183903 26 O pz + + Vector 51 Occ=2.000000D+00 E=-3.256203D-01 + MO Center= 4.1D+00, 2.8D-01, -1.8D+00, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.307356 8 C py 75 -0.292761 20 C py + 20 0.271661 4 O pz 52 0.262888 13 C py + 57 0.258203 14 C py 41 -0.239235 10 N py + 32 -0.214577 8 C pz 76 0.204092 20 C pz + 69 -0.190378 18 C py 53 -0.187738 13 C pz + + Vector 52 Occ=2.000000D+00 E=-3.067447D-01 + MO Center= 2.5D+00, -1.7D-01, 8.7D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.709893 4 O pz 86 0.326399 26 O pz + 10 0.322260 2 C pz 5 -0.207859 1 N pz + 19 0.166542 4 O py 15 -0.159921 3 C pz + + Vector 53 Occ=2.000000D+00 E=-2.425861D-01 + MO Center= 4.7D+00, 9.2D-02, -2.8D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 -0.380438 16 C py 47 0.367351 12 C py + 52 0.348545 13 C py 41 -0.273956 10 N py + 64 0.266746 16 C pz 48 -0.259657 12 C pz + 53 -0.243942 13 C pz 36 -0.239938 9 C py + 69 -0.227043 18 C py 42 0.187382 10 N pz + + Vector 54 Occ=2.000000D+00 E=-2.256687D-01 + MO Center= 4.4D+00, 5.0D-01, -2.1D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.385187 8 C py 41 -0.331193 10 N py + 36 0.307846 9 C py 57 -0.305024 14 C py + 75 0.286252 20 C py 32 -0.269095 8 C pz + 69 0.259737 18 C py 42 0.224364 10 N pz + 58 0.214954 14 C pz 37 -0.213374 9 C pz + + Vector 55 Occ=0.000000D+00 E= 2.475766D-01 + MO Center= 4.6D+00, 1.2D-01, -2.7D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.445684 14 C py 75 0.431810 20 C py + 36 0.395806 9 C py 69 -0.375632 18 C py + 58 -0.309775 14 C pz 76 -0.303073 20 C pz + 37 -0.277856 9 C pz 52 -0.278937 13 C py + 70 0.265108 18 C pz 31 -0.222438 8 C py + + Vector 56 Occ=0.000000D+00 E= 2.951862D-01 + MO Center= 4.6D+00, -1.9D-01, -3.2D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.526398 12 C py 63 0.526698 16 C py + 48 -0.370569 12 C pz 64 -0.368975 16 C pz + 69 -0.317449 18 C py 52 -0.287299 13 C py + 57 -0.267859 14 C py 41 -0.266365 10 N py + 70 0.223096 18 C pz 53 0.198024 13 C pz + + Vector 57 Occ=0.000000D+00 E= 3.185100D-01 + MO Center= 2.4D+00, -1.8D-01, 1.3D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.663460 3 C py 19 -0.576474 4 O py + 13 0.425053 3 C px 18 -0.354980 4 O px + 85 -0.267010 26 O py 22 -0.164990 5 C s + 24 0.156215 5 C py + + Vector 58 Occ=0.000000D+00 E= 3.694396D-01 + MO Center= 4.1D+00, 8.1D-01, -1.5D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.537572 8 C py 36 -0.503553 9 C py + 32 -0.367733 8 C pz 37 0.363613 9 C pz + 75 0.294818 20 C py 52 -0.293003 13 C py + 69 -0.279242 18 C py 41 0.244639 10 N py + 76 -0.212294 20 C pz 53 0.196315 13 C pz + + Vector 59 Occ=0.000000D+00 E= 5.218495D-01 + MO Center= 4.3D+00, -1.3D-01, -2.9D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 0.462473 13 C py 47 -0.407198 12 C py + 57 -0.400947 14 C py 63 0.391570 16 C py + 75 0.392818 20 C py 69 -0.378240 18 C py + 48 0.319386 12 C pz 58 0.298045 14 C pz + 53 -0.295246 13 C pz 64 -0.271675 16 C pz + + Vector 60 Occ=0.000000D+00 E= 5.335973D-01 + MO Center= 3.1D+00, 7.0D-01, -6.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.727110 10 N s 2 -0.611453 1 N s + 43 -0.535984 11 H s 8 -0.445448 2 C px + 29 0.352447 8 C s 23 -0.347754 5 C px + 81 0.342335 25 H s 30 -0.299770 8 C px + 22 -0.274527 5 C s 80 0.252485 24 H s + + Vector 61 Occ=0.000000D+00 E= 5.609849D-01 + MO Center= 1.8D+00, 4.5D-01, -2.5D-01, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.608684 3 C s 10 -0.582689 2 C pz + 2 0.551343 1 N s 79 -0.547337 23 H s + 15 -0.386258 3 C pz 39 0.342852 10 N s + 26 0.324185 6 H s 27 -0.321314 7 H s + 25 -0.318304 5 C pz 7 -0.254967 2 C s + + Vector 62 Occ=0.000000D+00 E= 5.685727D-01 + MO Center= 3.4D+00, 5.4D-01, -4.4D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.803496 10 N s 43 -0.585178 11 H s + 12 -0.555325 3 C s 8 0.543259 2 C px + 2 0.418086 1 N s 86 -0.324258 26 O pz + 45 -0.317743 12 C s 83 0.277927 26 O s + 81 -0.248320 25 H s 48 -0.243210 12 C pz + + Vector 63 Occ=0.000000D+00 E= 5.783672D-01 + MO Center= 3.8D+00, 1.8D-01, -2.2D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 0.451584 17 H s 71 0.430617 19 H s + 50 -0.407544 13 C s 78 0.405744 22 H s + 59 0.374774 15 H s 77 0.350689 21 H s + 2 -0.324310 1 N s 45 -0.324004 12 C s + 79 0.319563 23 H s 32 -0.310503 8 C pz + + Vector 64 Occ=0.000000D+00 E= 6.125769D-01 + MO Center= 1.5D+00, 3.4D-01, -1.1D-01, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.497922 27 H s 81 0.483299 25 H s + 24 0.464889 5 C py 9 0.453440 2 C py + 4 0.426605 1 N py 83 0.424471 26 O s + 79 -0.375980 23 H s 12 -0.353987 3 C s + 86 -0.308007 26 O pz 80 0.292355 24 H s + + + center of mass + -------------- + x = 6.31778948 y = 0.49726901 z = -2.03731804 + + moments of inertia (a.u.) + ------------------ + 3632.777476380593 79.377236132538 1748.558360337126 + 79.377236132538 5566.932155187981 -428.649650229870 + 1748.558360337126 -428.649650229870 2926.474631706822 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 N 7 7.41 2.00 1.59 3.82 + 2 C 6 5.98 1.99 1.18 2.81 + 3 C 6 5.70 1.99 1.10 2.60 + 4 O 8 8.26 2.00 1.87 4.40 + 5 C 6 6.11 1.99 1.18 2.93 + 6 H 1 0.93 0.93 + 7 H 1 0.94 0.94 + 8 C 6 6.04 1.99 1.11 2.93 + 9 C 6 5.96 1.99 1.11 2.85 + 10 N 7 7.32 1.99 1.44 3.89 + 11 H 1 0.78 0.78 + 12 C 6 5.89 1.99 1.09 2.81 + 13 C 6 6.02 1.99 1.11 2.92 + 14 C 6 6.06 1.99 1.13 2.94 + 15 H 1 0.94 0.94 + 16 C 6 6.08 1.99 1.13 2.96 + 17 H 1 0.94 0.94 + 18 C 6 6.06 1.99 1.13 2.94 + 19 H 1 0.94 0.94 + 20 C 6 6.08 1.99 1.12 2.97 + 21 H 1 0.94 0.94 + 22 H 1 0.92 0.92 + 23 H 1 0.84 0.84 + 24 H 1 0.93 0.93 + 25 H 1 0.84 0.84 + 26 O 8 8.31 2.00 1.83 4.49 + 27 H 1 0.77 0.77 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 108.000000 + + 1 1 0 0 -0.475078 0.000000 676.930920 + 1 0 1 0 0.375625 0.000000 54.448431 + 1 0 0 1 -0.877967 0.000000 -224.648790 + + 2 2 0 0 -52.883686 0.000000 5603.282547 + 2 1 1 0 6.068975 0.000000 296.023896 + 2 1 0 1 -3.010707 0.000000 -2339.437621 + 2 0 2 0 -59.169874 0.000000 310.736590 + 2 0 1 1 1.348243 0.000000 138.161061 + 2 0 0 2 -66.859565 0.000000 2136.322277 + + + Parallel integral file used 123 records with 0 large values + + *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** + Entering AOResponse driver routine + + +-------------------------------------------------------------------------------- + + **************** + *** RESPONSE *** + **************** + + Response module for NWChem and dynamic CPKS solver + developed by J. Autschbach and coworkers, SUNY Buffalo + The methodology used in this program is described in + ChemPhysChem 12 (2011), 3224-3235 (main reference) + J. Chem. Phys. 123 (2005), 114103 + J. Chem. Phys. 122 (2005), 224115 + J. Chem. Phys. 122 (2005), 074105 + Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) + Please cite this work in publications based on results + obtained with this code. Thank you! + + For extension of response module to open shell + calculations please acknowledge: + F. Aquino, Northwestern University, Schatz Rsrch Group + The update to the methodology is described in + J. Phys. Chem. A 118 (2014) 517-525 + + + + ----------------------------------------------- + Solving response equations for perturbing field + ----------------------------------------------- + + number of frequencies: 1 + frequency in a.u.: 0.0000000E+00 + Perturbing field: electric + Using El. Dipole Length Gauge + + Setting up CPKS with frequency omega = 0.00000000 a.u. + + STATIC response + + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 54 + nopen = 0 + variables = 1782 + # of vectors = 3 + tolerance = 0.10D-07 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + Integral file = ./Trp_polar.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 59 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 8.876D+05 #integrals = 5.216D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 3 moved= 14 time= 0.0 + + SCF residual: 2.131377550302446E-009 + + +Iterative solution of linear equations + No. of variables 1782 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-08 + Start time 4.2 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 1.75D+00 7.8 + 2 6 9.75D-01 11.3 + 3 9 1.24D-01 14.8 + 4 12 7.84D-02 18.4 + 5 15 2.15D-02 21.9 + 6 18 8.05D-03 25.5 + 7 21 2.62D-03 29.0 + 8 24 6.19D-04 32.5 + 9 27 1.73D-04 36.0 + 10 30 3.45D-05 39.6 + 11 30 1.27D-05 43.1 + 12 30 3.46D-06 46.7 + 13 30 8.13D-07 50.2 + 14 30 2.20D-07 53.8 + 15 30 9.76D-08 57.3 + 16 30 3.80D-08 60.8 + 17 30 7.05D-09 64.4 + + Parallel integral file used 122 records with 0 large values + + + Electric Dipole Response Matrix (nonzero elements): + + 1 2 3 + 1 95.1154 -2.2776 -3.7757 + 2 -2.2776 49.9964 30.4190 + 3 -3.7757 30.4190 77.2609 + + ------------------------------------------ + average: 74.12421 + I 0.00000 + + + DFT Linear Response polarizability / au + Frequency = 0.0000000 / au + Wavelength = -999999.0000000 / nm + X Y Z + ----------------------------------------------- + X 95.1154128 -2.2775871 -3.7757114 + Y -2.2775871 49.9963568 30.4190330 + Z -3.7757114 30.4190330 77.2608531 + ----------------------------------------------- + Eigenvalues = 91.5362531 30.2942943 100.5420753 + Isotropic = 74.1242076 + Anisotropic = 66.2058649 + ----------------------------------------------- + + Magnetic Dipole Response Matrix (nonzero elements): + Optical rotation tensor Beta + + *** static G'=0. Use GPRIME input with finite omega + *** or better ORBETA without GPRIME for small or zero freq. + + + zero matrix + + + ------------------------------------------ + average: 0.00000 + I 0.00000 + + Exiting AOResponse driver routine + + Task times cpu: 61.9s wall: 64.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1967 1967 1.04e+05 1.01e+04 1.45e+05 643 0 152 +number of processes/call 4.46e+13 3.45e+12 1.47e+12 0.00e+00 0.00e+00 +bytes total: 1.22e+08 2.12e+07 1.48e+08 0.00e+00 0.00e+00 1.22e+03 +bytes remote: 6.75e+07 6.12e+06 1.08e+08 -3.52e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 619744 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 25 35 + current total bytes 0 0 + maximum total bytes 30996272 22511752 + maximum total K-bytes 30997 22512 + maximum total M-bytes 31 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 61.9s wall: 64.8s diff --git a/data/NWChem/basicNWChem7.0/dvb_bomd_ks.in b/data/NWChem/basicNWChem7.0/dvb_bomd_ks.in new file mode 100644 index 000000000..bd813152b --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_bomd_ks.in @@ -0,0 +1,47 @@ +start dvb +title "Divinylbenzene in STO-3G basis set" +print low + +geometry units angstroms noautosym noautoz + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 +end + +basis + * library sto-3g +end + +memory total 4 gb + +dft + xc b3lyp +end + +qmd + dt_nucl 25.0 + nstep_nucl 35 + targ_temp 298.0 + thermostat none + rand_seed 123 +end + +task dft qmd + diff --git a/data/NWChem/basicNWChem7.0/dvb_bomd_ks.out b/data/NWChem/basicNWChem7.0/dvb_bomd_ks.out new file mode 100644 index 000000000..a436aecf6 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_bomd_ks.out @@ -0,0 +1,2667 @@ + argument 1 = dvb_bomd_ks.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:17:39 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_bomd_ks.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 134217728 doubles = 1024.0 Mbytes + stack = 134217725 doubles = 1024.0 Mbytes + global = 268435456 doubles = 2048.0 Mbytes (distinct from heap & stack) + total = 536870909 doubles = 4096.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.27867948 -1.36683162 0.00000000 + 2 C 6.0000 1.32303041 -0.44173575 0.00000000 + 3 C 6.0000 1.04434506 0.92484978 0.00000000 + 4 C 6.0000 -0.27867948 1.36683162 0.00000000 + 5 C 6.0000 -1.32303041 0.44173575 0.00000000 + 6 C 6.0000 -1.04434506 -0.92484978 0.00000000 + 7 H 1.0000 2.36595443 -0.79037726 0.00000000 + 8 H 1.0000 1.86746094 1.65407997 0.00000000 + 9 H 1.0000 -2.36595443 0.79037726 0.00000000 + 10 H 1.0000 -1.86746094 -1.65407997 0.00000000 + 11 C 6.0000 -0.58659169 2.87589931 0.00000000 + 12 C 6.0000 0.36350188 3.80076420 0.00000000 + 13 H 1.0000 -1.65647768 3.12394312 0.00000000 + 14 H 1.0000 0.14429560 4.87693235 0.00000000 + 15 H 1.0000 1.43338788 3.55272039 0.00000000 + 16 C 6.0000 0.58659169 -2.87589931 0.00000000 + 17 C 6.0000 -0.36350188 -3.80076420 0.00000000 + 18 H 1.0000 1.65647768 -3.12394312 0.00000000 + 19 H 1.0000 -0.14429560 -4.87693235 0.00000000 + 20 H 1.0000 -1.43338788 -3.55272039 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 450.0061706802 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 -0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.63647 | 1.39516 + 3 C | 2 C | 2.63562 | 1.39471 + 4 C | 3 C | 2.63598 | 1.39490 + 5 C | 4 C | 2.63647 | 1.39516 + 6 C | 1 C | 2.63598 | 1.39490 + 6 C | 5 C | 2.63562 | 1.39471 + 7 H | 2 C | 2.07805 | 1.09966 + 8 H | 3 C | 2.07809 | 1.09968 + 9 H | 5 C | 2.07805 | 1.09966 + 10 H | 6 C | 2.07809 | 1.09968 + 11 C | 4 C | 2.91048 | 1.54016 + 12 C | 11 C | 2.50562 | 1.32592 + 13 H | 11 C | 2.07542 | 1.09826 + 14 H | 12 C | 2.07542 | 1.09827 + 15 H | 12 C | 2.07542 | 1.09826 + 16 C | 1 C | 2.91048 | 1.54016 + 17 C | 16 C | 2.50562 | 1.32592 + 18 H | 16 C | 2.07542 | 1.09826 + 19 H | 17 C | 2.07542 | 1.09827 + 20 H | 17 C | 2.07542 | 1.09826 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 6 C | 119.99 + 2 C | 1 C | 16 C | 120.00 + 6 C | 1 C | 16 C | 120.01 + 1 C | 2 C | 3 C | 120.01 + 1 C | 2 C | 7 H | 119.98 + 3 C | 2 C | 7 H | 120.01 + 2 C | 3 C | 4 C | 120.00 + 2 C | 3 C | 8 H | 120.01 + 4 C | 3 C | 8 H | 119.99 + 3 C | 4 C | 5 C | 119.99 + 3 C | 4 C | 11 C | 120.01 + 5 C | 4 C | 11 C | 120.00 + 4 C | 5 C | 6 C | 120.01 + 4 C | 5 C | 9 H | 119.98 + 6 C | 5 C | 9 H | 120.01 + 1 C | 6 C | 5 C | 120.00 + 1 C | 6 C | 10 H | 119.99 + 5 C | 6 C | 10 H | 120.01 + 4 C | 11 C | 12 C | 122.70 + 4 C | 11 C | 13 H | 114.59 + 12 C | 11 C | 13 H | 122.72 + 11 C | 12 C | 14 H | 122.72 + 11 C | 12 C | 15 H | 122.72 + 14 H | 12 C | 15 H | 114.57 + 1 C | 16 C | 17 C | 122.70 + 1 C | 16 C | 18 H | 114.59 + 17 C | 16 C | 18 H | 122.72 + 16 C | 17 C | 19 H | 122.72 + 16 C | 17 C | 20 H | 122.72 + 19 H | 17 C | 20 H | 114.57 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + + + NWChem QMD Module + ----------------- + + + + + QMD Run Parameters + ------------------ + + + No. of nuclear steps: 35 + Nuclear time step: 25.00 + Target temp. (K): 298.00 + Thermostat: none + Random seed: -123 + Nuclear integrator: velocity-verlet + no velocities found in input + Current temp. (K): 378.11 + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + Caching 1-el integrals + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + Resetting Diis + + + Total DFT energy = -382.300234495670 + One electron energy = -1408.669141462122 + Coulomb energy = 634.252423575104 + Exchange-Corr. energy = -57.889687288889 + Nuclear repulsion energy = 450.006170680237 + + Numeric. integr. density = 70.000005880742 + + Total iterative time = 4.3s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.526628 -2.582937 0.000000 -0.008591 0.050680 0.000000 + 2 C 2.500165 -0.834760 0.000000 -0.019248 -0.006173 -0.000000 + 3 C 1.973526 1.747713 0.000000 -0.019904 0.001498 0.000000 + 4 C -0.526628 2.582937 0.000000 0.008591 -0.050680 -0.000000 + 5 C -2.500165 0.834760 0.000000 0.019248 0.006173 0.000000 + 6 C -1.973526 -1.747713 0.000000 0.019904 -0.001498 0.000000 + 7 H 4.471006 -1.493596 0.000000 0.001347 0.000197 0.000000 + 8 H 3.528989 3.125758 0.000000 0.001489 0.003437 0.000000 + 9 H -4.471006 1.493596 0.000000 -0.001347 -0.000197 0.000000 + 10 H -3.528989 -3.125758 0.000000 -0.001489 -0.003437 0.000000 + 11 C -1.108498 5.434662 0.000000 0.004656 0.039239 0.000000 + 12 C 0.686919 7.182403 0.000000 -0.013088 -0.023339 -0.000000 + 13 H -3.130289 5.903397 0.000000 0.000323 -0.002973 0.000000 + 14 H 0.272679 9.216066 0.000000 0.001999 0.001526 -0.000000 + 15 H 2.708710 6.713668 0.000000 0.002856 -0.000189 -0.000000 + 16 C 1.108498 -5.434662 0.000000 -0.004656 -0.039239 -0.000000 + 17 C -0.686919 -7.182403 0.000000 0.013088 0.023339 0.000000 + 18 H 3.130289 -5.903397 0.000000 -0.000323 0.002973 0.000000 + 19 H -0.272679 -9.216066 0.000000 -0.001999 -0.001526 0.000000 + 20 H -2.708710 -6.713668 0.000000 -0.002856 0.000189 0.000000 + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 6.8 + Time prior to 1st pass: 6.8 + + + Total DFT energy = -382.299603733417 + One electron energy = -1408.442516248980 + Coulomb energy = 634.139748275904 + Exchange-Corr. energy = -57.884578815938 + Nuclear repulsion energy = 449.887743055597 + + Numeric. integr. density = 70.000005692152 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.530426 -2.587089 0.004148 -0.006405 0.046915 0.000156 + 2 C 2.501603 -0.835636 0.010231 -0.017258 -0.009968 0.002023 + 3 C 1.970684 1.754350 -0.005098 -0.027287 0.005003 -0.002322 + 4 C -0.522419 2.584359 0.002514 0.013461 -0.050225 0.000698 + 5 C -2.501873 0.840316 -0.006637 0.013438 0.012676 -0.000695 + 6 C -1.973464 -1.749136 -0.006911 0.015421 -0.008648 -0.000271 + 7 H 4.474441 -1.480015 -0.011826 0.000503 0.001140 -0.000892 + 8 H 3.541732 3.128122 0.020130 0.004778 0.005323 0.000913 + 9 H -4.462797 1.498837 0.002404 0.002378 -0.001399 0.000375 + 10 H -3.517233 -3.121055 -0.013970 0.002759 -0.000024 0.000006 + 11 C -1.111440 5.425948 0.006438 0.020549 0.027012 -0.000371 + 12 C 0.692058 7.176984 -0.005230 0.008290 -0.038937 -0.000681 + 13 H -3.186048 5.910779 0.024552 -0.020658 0.002117 0.000344 + 14 H 0.289279 9.251196 0.006780 0.000600 0.016551 0.000281 + 15 H 2.680375 6.723674 -0.011660 -0.012603 0.004527 0.000332 + 16 C 1.107869 -5.429154 -0.003755 0.002805 -0.031584 0.001510 + 17 C -0.689878 -7.190350 0.006002 0.007023 0.008028 -0.000446 + 18 H 3.119386 -5.894885 -0.060279 -0.004567 0.004087 -0.000871 + 19 H -0.283105 -9.205068 -0.010714 -0.003693 0.006614 0.000239 + 20 H -2.698477 -6.699547 0.034316 0.000465 0.000793 -0.000329 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 0.604721 + Kin. energy (a.u.): 1 0.031752 + Pot. energy (a.u.): 1 -382.299604 + Tot. energy (a.u.): 1 -382.267852 + Target temp. (K) : 1 298.00 + Current temp. (K) : 1 371.35 + Dipole (a.u.) : 1 1.202622E-03 -2.264600E-04 -1.028963E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 12.2 + Time prior to 1st pass: 12.2 + + + Total DFT energy = -382.296794145899 + One electron energy = -1408.168996658368 + Coulomb energy = 634.002659855444 + Exchange-Corr. energy = -57.879442126587 + Nuclear repulsion energy = 449.748984783612 + + Numeric. integr. density = 70.000007288186 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.534406 -2.592582 0.008291 -0.004108 0.041760 0.000299 + 2 C 2.503533 -0.836228 0.020404 -0.014758 -0.013071 0.004028 + 3 C 1.968621 1.760844 -0.010129 -0.033163 0.008716 -0.004668 + 4 C -0.518594 2.587215 0.005007 0.017959 -0.048413 0.001370 + 5 C -2.503965 0.845509 -0.013254 0.007469 0.018314 -0.001353 + 6 C -1.973842 -1.750312 -0.013814 0.010472 -0.015214 -0.000601 + 7 H 4.477704 -1.466821 -0.023348 -0.000439 0.002043 -0.001742 + 8 H 3.552850 3.128675 0.039948 0.007216 0.006455 0.001856 + 9 H -4.455397 1.504554 0.004680 0.005952 -0.002493 0.000716 + 10 H -3.506415 -3.116344 -0.027942 0.006978 0.003372 0.000050 + 11 C -1.114969 5.416463 0.012887 0.030644 0.014705 -0.000910 + 12 C 0.696960 7.172677 -0.010441 0.028678 -0.049841 -0.001605 + 13 H -3.234779 5.917442 0.048987 -0.036401 0.006160 0.000914 + 14 H 0.305675 9.280696 0.013464 -0.000049 0.027905 0.000662 + 15 H 2.656327 6.732141 -0.023433 -0.027209 0.008844 0.000748 + 16 C 1.107160 -5.422743 -0.007553 0.008941 -0.022649 0.002870 + 17 C -0.693038 -7.198527 0.012017 0.000811 -0.006983 -0.000901 + 18 H 3.110037 -5.887763 -0.120261 -0.007426 0.004779 -0.001593 + 19 H -0.292274 -9.196321 -0.021510 -0.005180 0.014145 0.000594 + 20 H -2.688401 -6.685695 0.068744 0.003614 0.001466 -0.000737 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.209442 + Kin. energy (a.u.): 2 0.029058 + Pot. energy (a.u.): 2 -382.296794 + Tot. energy (a.u.): 2 -382.267736 + Target temp. (K) : 2 298.00 + Current temp. (K) : 2 339.85 + Dipole (a.u.) : 2 2.891438E-03 -1.071498E-03 -2.201611E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 + + + Total DFT energy = -382.293569294917 + One electron energy = -1407.846127866363 + Coulomb energy = 633.841935401352 + Exchange-Corr. energy = -57.873778484459 + Nuclear repulsion energy = 449.584401654553 + + Numeric. integr. density = 70.000009832553 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.538504 -2.599268 0.012426 -0.001745 0.035304 0.000435 + 2 C 2.505886 -0.836446 0.030462 -0.012007 -0.015356 0.005990 + 3 C 1.967506 1.767089 -0.015027 -0.037024 0.012662 -0.006967 + 4 C -0.515282 2.591455 0.007462 0.021805 -0.045324 0.002021 + 5 C -2.506270 0.850180 -0.019832 0.002094 0.022691 -0.001985 + 6 C -1.974520 -1.751054 -0.020700 0.005842 -0.020413 -0.000983 + 7 H 4.481118 -1.454322 -0.034278 -0.001307 0.002847 -0.002541 + 8 H 3.561512 3.127033 0.059136 0.008530 0.006660 0.002769 + 9 H -4.450023 1.511118 0.006712 0.008723 -0.003245 0.001030 + 10 H -3.497971 -3.112781 -0.041931 0.010441 0.006107 0.000125 + 11 C -1.119374 5.406558 0.019361 0.034774 0.002746 -0.001462 + 12 C 0.701042 7.169794 -0.015605 0.044294 -0.054763 -0.002660 + 13 H -3.271126 5.922008 0.073110 -0.046527 0.009029 0.001564 + 14 H 0.322088 9.300703 0.019923 0.000071 0.034883 0.001066 + 15 H 2.641535 6.737598 -0.035460 -0.037396 0.011980 0.001208 + 16 C 1.106195 -5.415685 -0.011432 0.012856 -0.012743 0.004214 + 17 C -0.696222 -7.206504 0.018058 -0.005040 -0.019808 -0.001336 + 18 H 3.103214 -5.882268 -0.179702 -0.008357 0.004935 -0.002309 + 19 H -0.299682 -9.192385 -0.032508 -0.006166 0.019513 0.001005 + 20 H -2.679555 -6.672342 0.103423 0.006138 0.002295 -0.001185 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 1.814163 + Kin. energy (a.u.): 3 0.025947 + Pot. energy (a.u.): 3 -382.293569 + Tot. energy (a.u.): 3 -382.267622 + Target temp. (K) : 3 298.00 + Current temp. (K) : 3 303.46 + Dipole (a.u.) : 3 4.354932E-03 -1.226525E-03 -3.463850E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 23.1 + Time prior to 1st pass: 23.2 + + + Total DFT energy = -382.291677447314 + One electron energy = -1407.469793180581 + Coulomb energy = 633.656573947728 + Exchange-Corr. energy = -57.867067323517 + Nuclear repulsion energy = 449.388609109057 + + Numeric. integr. density = 70.000012524565 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.542652 -2.606962 0.016548 0.000633 0.027688 0.000571 + 2 C 2.508581 -0.836225 0.040348 -0.009260 -0.016746 0.007892 + 3 C 1.967449 1.772972 -0.019726 -0.038574 0.016793 -0.009148 + 4 C -0.512594 2.596989 0.009858 0.024746 -0.041058 0.002658 + 5 C -2.508635 0.854202 -0.026354 -0.002029 0.025512 -0.002607 + 6 C -1.975365 -1.751212 -0.027558 0.002261 -0.023555 -0.001397 + 7 H 4.484975 -1.442791 -0.044343 -0.001929 0.003497 -0.003291 + 8 H 3.567273 3.123124 0.077381 0.008590 0.005890 0.003595 + 9 H -4.447615 1.518787 0.008394 0.010151 -0.003463 0.001333 + 10 H -3.493079 -3.111295 -0.055963 0.012489 0.007590 0.000207 + 11 C -1.124772 5.396574 0.025877 0.033492 -0.008534 -0.001908 + 12 C 0.703859 7.168476 -0.020694 0.051873 -0.053131 -0.003687 + 13 H -3.291645 5.923504 0.096702 -0.051296 0.010724 0.002172 + 14 H 0.338477 9.308842 0.026019 0.000907 0.037306 0.001423 + 15 H 2.639466 6.738980 -0.047898 -0.040110 0.013288 0.001622 + 16 C 1.104863 -5.408264 -0.015433 0.014168 -0.002209 0.005690 + 17 C -0.699261 -7.213916 0.024137 -0.010153 -0.028903 -0.001703 + 18 H 3.099235 -5.878451 -0.238357 -0.007215 0.004532 -0.003173 + 19 H -0.304991 -9.195088 -0.043848 -0.006416 0.021429 0.001366 + 20 H -2.672798 -6.659770 0.138504 0.007671 0.003350 -0.001616 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 2.418884 + Kin. energy (a.u.): 4 0.024106 + Pot. energy (a.u.): 4 -382.291677 + Tot. energy (a.u.): 4 -382.267572 + Target temp. (K) : 4 298.00 + Current temp. (K) : 4 281.92 + Dipole (a.u.) : 4 5.382358E-03 7.050742E-05 -4.746337E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 28.7 + Time prior to 1st pass: 28.7 + + + Total DFT energy = -382.291904096453 + One electron energy = -1407.049624565797 + Coulomb energy = 633.453494868647 + Exchange-Corr. energy = -57.859241298852 + Nuclear repulsion energy = 449.163466899548 + + Numeric. integr. density = 70.000014760973 + + Total iterative time = 3.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.546782 -2.615448 0.020654 0.002985 0.019118 0.000710 + 2 C 2.511542 -0.835526 0.050010 -0.006736 -0.017213 0.009721 + 3 C 1.968494 1.778376 -0.024163 -0.037717 0.020973 -0.011149 + 4 C -0.510613 2.603697 0.012179 0.026617 -0.035743 0.003288 + 5 C -2.510942 0.857495 -0.032801 -0.004503 0.026609 -0.003242 + 6 C -1.976274 -1.750698 -0.034376 0.000215 -0.024239 -0.001810 + 7 H 4.489489 -1.432451 -0.053289 -0.002177 0.003955 -0.003997 + 8 H 3.570111 3.117212 0.094403 0.007405 0.004206 0.004279 + 9 H -4.448661 1.527634 0.009623 0.009930 -0.003029 0.001645 + 10 H -3.492436 -3.112390 -0.070065 0.012709 0.007455 0.000271 + 11 C -1.131128 5.386834 0.032448 0.027360 -0.018789 -0.002153 + 12 C 0.705194 7.168676 -0.025677 0.050293 -0.044954 -0.004511 + 13 H -3.294712 5.921350 0.119555 -0.050999 0.011244 0.002641 + 14 H 0.354557 9.304290 0.031631 0.002374 0.035165 0.001666 + 15 H 2.651042 6.735842 -0.060888 -0.034401 0.012555 0.001888 + 16 C 1.103127 -5.400779 -0.019596 0.013052 0.008553 0.007400 + 17 C -0.702010 -7.220501 0.030264 -0.014275 -0.033524 -0.001950 + 18 H 3.097710 -5.876176 -0.295933 -0.004300 0.003647 -0.004292 + 19 H -0.308119 -9.205082 -0.055652 -0.005847 0.019350 0.001559 + 20 H -2.668650 -6.648337 0.174136 0.008016 0.004662 -0.001964 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.023605 + Kin. energy (a.u.): 5 0.024296 + Pot. energy (a.u.): 5 -382.291904 + Tot. energy (a.u.): 5 -382.267608 + Target temp. (K) : 5 298.00 + Current temp. (K) : 5 284.15 + Dipole (a.u.) : 5 5.491735E-03 3.156692E-03 -5.966127E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 34.0 + Time prior to 1st pass: 34.0 + + + Total DFT energy = -382.293705887383 + One electron energy = -1406.603622884357 + Coulomb energy = 633.239808251965 + Exchange-Corr. energy = -57.850826115630 + Nuclear repulsion energy = 448.920934860639 + + Numeric. integr. density = 70.000016525990 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.550826 -2.624480 0.024740 0.005291 0.009838 0.000857 + 2 C 2.514694 -0.834335 0.059393 -0.004582 -0.016767 0.011459 + 3 C 1.970616 1.783180 -0.028282 -0.034599 0.024982 -0.012923 + 4 C -0.509392 2.611426 0.014406 0.027336 -0.029509 0.003916 + 5 C -2.513121 0.860028 -0.039156 -0.005282 0.025998 -0.003902 + 6 C -1.977189 -1.749490 -0.041142 -0.000205 -0.022441 -0.002192 + 7 H 4.494744 -1.423455 -0.060875 -0.001995 0.004207 -0.004664 + 8 H 3.570430 3.109869 0.109970 0.005132 0.001777 0.004787 + 9 H -4.453086 1.537511 0.010292 0.008093 -0.001953 0.001978 + 10 H -3.496116 -3.116023 -0.084259 0.011069 0.005679 0.000287 + 11 C -1.138265 5.377631 0.039081 0.016619 -0.027665 -0.002107 + 12 C 0.705092 7.170160 -0.030532 0.041144 -0.030827 -0.004994 + 13 H -3.280430 5.915372 0.141509 -0.045649 0.010517 0.002870 + 14 H 0.369829 9.287775 0.036677 0.004375 0.028538 0.001735 + 15 H 2.674321 6.728432 -0.074520 -0.021973 0.010104 0.001940 + 16 C 1.101017 -5.393538 -0.023970 0.010148 0.019123 0.009350 + 17 C -0.704351 -7.226129 0.036448 -0.017232 -0.033932 -0.002049 + 18 H 3.097647 -5.875142 -0.352049 -0.000271 0.002446 -0.005674 + 19 H -0.309257 -9.221658 -0.067987 -0.004568 0.013687 0.001496 + 20 H -2.667228 -6.638490 0.210436 0.007149 0.006199 -0.002171 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 3.628326 + Kin. energy (a.u.): 6 0.026002 + Pot. energy (a.u.): 6 -382.293706 + Tot. energy (a.u.): 6 -382.267704 + Target temp. (K) : 6 298.00 + Current temp. (K) : 6 304.11 + Dipole (a.u.) : 6 4.419668E-03 7.395041E-03 -7.052031E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 39.5 + Time prior to 1st pass: 39.5 + + + Total DFT energy = -382.295616065717 + One electron energy = -1406.161610395410 + Coulomb energy = 633.028658863187 + Exchange-Corr. energy = -57.842796934671 + Nuclear repulsion energy = 448.680132401177 + + Numeric. integr. density = 70.000017278828 + + Total iterative time = 3.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.554720 -2.633793 0.028801 0.007550 0.000146 0.001015 + 2 C 2.517978 -0.832666 0.068449 -0.002867 -0.015455 0.013085 + 3 C 1.973727 1.787270 -0.032032 -0.029597 0.028514 -0.014443 + 4 C -0.508952 2.619998 0.016521 0.026927 -0.022520 0.004544 + 5 C -2.515149 0.861819 -0.045399 -0.004654 0.023865 -0.004591 + 6 C -1.978099 -1.747642 -0.047846 0.000700 -0.018546 -0.002524 + 7 H 4.500677 -1.415891 -0.066875 -0.001407 0.004261 -0.005291 + 8 H 3.569004 3.101921 0.123908 0.002081 -0.001123 0.005110 + 9 H -4.460263 1.548052 0.010288 0.004988 -0.000356 0.002334 + 10 H -3.503563 -3.121587 -0.098551 0.007916 0.002592 0.000242 + 11 C -1.145877 5.369218 0.045773 0.001225 -0.034780 -0.001667 + 12 C 0.703814 7.172525 -0.035243 0.027775 -0.011837 -0.005075 + 13 H -3.250619 5.905816 0.162487 -0.035043 0.008414 0.002746 + 14 H 0.383613 9.261550 0.041132 0.006779 0.017688 0.001580 + 15 H 2.705075 6.717585 -0.088813 -0.006202 0.006611 0.001779 + 16 C 1.098618 -5.386844 -0.028611 0.006309 0.029061 0.011444 + 17 C -0.706200 -7.230787 0.042689 -0.018945 -0.031191 -0.002020 + 18 H 3.097677 -5.874940 -0.406235 0.004065 0.001142 -0.007228 + 19 H -0.308841 -9.242891 -0.080831 -0.002847 0.005652 0.001160 + 20 H -2.668239 -6.630752 0.247474 0.005247 0.007862 -0.002198 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 4.233048 + Kin. energy (a.u.): 7 0.027811 + Pot. energy (a.u.): 7 -382.295616 + Tot. energy (a.u.): 7 -382.267805 + Target temp. (K) : 7 298.00 + Current temp. (K) : 7 325.26 + Dipole (a.u.) : 7 1.867632E-03 1.177133E-02 -7.962347E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 45.4 + Time prior to 1st pass: 45.4 + + + Total DFT energy = -382.296073199802 + One electron energy = -1405.753720509862 + Coulomb energy = 632.833355678728 + Exchange-Corr. energy = -57.836212127599 + Nuclear repulsion energy = 448.460503758931 + + Numeric. integr. density = 70.000017339201 + + Total iterative time = 3.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.558397 -2.643110 0.032833 0.009719 -0.009628 0.001186 + 2 C 2.521343 -0.830554 0.077132 -0.001566 -0.013403 0.014581 + 3 C 1.977684 1.790546 -0.035369 -0.023306 0.031248 -0.015727 + 4 C -0.509281 2.629214 0.018506 0.025465 -0.014916 0.005170 + 5 C -2.517043 0.862927 -0.051511 -0.003160 0.020500 -0.005294 + 6 C -1.979028 -1.745264 -0.054477 0.002345 -0.013219 -0.002802 + 7 H 4.507089 -1.409776 -0.071074 -0.000481 0.004143 -0.005877 + 8 H 3.566869 3.094355 0.136108 -0.001283 -0.004111 0.005273 + 9 H -4.469138 1.558715 0.009490 0.001198 0.001546 0.002701 + 10 H -3.513702 -3.128033 -0.112925 0.003881 -0.001215 0.000137 + 11 C -1.153523 5.361799 0.052513 -0.018794 -0.039758 -0.000724 + 12 C 0.701743 7.175229 -0.039810 0.013616 0.010333 -0.004770 + 13 H -3.208885 5.893397 0.182531 -0.019033 0.004813 0.002143 + 14 H 0.395091 9.229309 0.045050 0.009399 0.003392 0.001175 + 15 H 2.737939 6.704489 -0.103711 0.009506 0.002806 0.001464 + 16 C 1.096038 -5.380980 -0.033580 0.002408 0.037970 0.013520 + 17 C -0.707508 -7.234554 0.048989 -0.019490 -0.026738 -0.001918 + 18 H 3.096324 -5.875126 -0.457961 0.007955 -0.000058 -0.008802 + 19 H -0.307456 -9.266046 -0.094069 -0.001014 -0.003207 0.000599 + 20 H -2.671035 -6.625689 0.285260 0.002637 0.009502 -0.002036 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 4.837769 + Kin. energy (a.u.): 8 0.028210 + Pot. energy (a.u.): 8 -382.296073 + Tot. energy (a.u.): 8 -382.267863 + Target temp. (K) : 8 298.00 + Current temp. (K) : 8 329.93 + Dipole (a.u.) : 8 -7.292638E-04 1.537565E-02 -8.669568E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 51.4 + Time prior to 1st pass: 51.4 + + + Total DFT energy = -382.294203691943 + One electron energy = -1405.398994152947 + Coulomb energy = 632.661799762042 + Exchange-Corr. energy = -57.831674008468 + Nuclear repulsion energy = 448.274664707430 + + Numeric. integr. density = 70.000016781471 + + Total iterative time = 3.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.561797 -2.652152 0.036831 0.011798 -0.019140 0.001374 + 2 C 2.524753 -0.828060 0.085397 -0.000594 -0.010718 0.015916 + 3 C 1.982307 1.792929 -0.038256 -0.016465 0.032782 -0.016811 + 4 C -0.510338 2.638855 0.020343 0.023115 -0.006849 0.005788 + 5 C -2.518847 0.863450 -0.057471 -0.001426 0.016294 -0.005988 + 6 C -1.980025 -1.742508 -0.061029 0.004069 -0.007246 -0.003039 + 7 H 4.513665 -1.405071 -0.073274 0.000632 0.003897 -0.006406 + 8 H 3.565171 3.088188 0.146514 -0.004413 -0.006744 0.005333 + 9 H -4.478420 1.568851 0.007773 -0.002644 0.003505 0.003055 + 10 H -3.525162 -3.134065 -0.127346 -0.000339 -0.005084 -0.000013 + 11 C -1.160633 5.355516 0.059274 -0.042668 -0.042414 0.000792 + 12 C 0.699283 7.177637 -0.044241 0.001178 0.033169 -0.004173 + 13 H -3.160676 5.879341 0.201845 0.001794 -0.000210 0.000974 + 14 H 0.403372 9.195913 0.048568 0.011956 -0.012620 0.000554 + 15 H 2.767570 6.690439 -0.119106 0.022745 -0.000736 0.001078 + 16 C 1.093390 -5.376201 -0.038935 -0.000843 0.045479 0.015381 + 17 C -0.708259 -7.237557 0.055343 -0.019028 -0.021873 -0.001816 + 18 H 3.092265 -5.875293 -0.506693 0.010789 -0.000975 -0.010204 + 19 H -0.305727 -9.288111 -0.107511 0.000635 -0.011462 -0.000086 + 20 H -2.674728 -6.623858 0.323739 -0.000291 0.010944 -0.001708 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 5.442490 + Kin. energy (a.u.): 9 0.026357 + Pot. energy (a.u.): 9 -382.294204 + Tot. energy (a.u.): 9 -382.267847 + Target temp. (K) : 9 298.00 + Current temp. (K) : 9 308.25 + Dipole (a.u.) : 9 -2.943666E-03 1.741901E-02 -9.227580E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 57.3 + Time prior to 1st pass: 57.3 + + + Total DFT energy = -382.290337583487 + One electron energy = -1405.100524081205 + Coulomb energy = 632.515334477304 + Exchange-Corr. energy = -57.829137898807 + Nuclear repulsion energy = 448.123989919220 + + Numeric. integr. density = 70.000015026530 + + Total iterative time = 3.5s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.564860 -2.660647 0.040790 0.013763 -0.028031 0.001581 + 2 C 2.528180 -0.825259 0.093208 0.000180 -0.007541 0.017056 + 3 C 1.987400 1.794375 -0.040663 -0.009851 0.032766 -0.017755 + 4 C -0.512056 2.648693 0.022015 0.020058 0.001546 0.006391 + 5 C -2.520611 0.863507 -0.063261 -0.000037 0.011648 -0.006644 + 6 C -1.981138 -1.739545 -0.067493 0.005278 -0.001368 -0.003257 + 7 H 4.520025 -1.401692 -0.073295 0.001761 0.003575 -0.006857 + 8 H 3.564975 3.084315 0.155106 -0.006747 -0.008574 0.005364 + 9 H -4.486802 1.577796 0.005017 -0.005953 0.005278 0.003370 + 10 H -3.536506 -3.138368 -0.141763 -0.004114 -0.008418 -0.000184 + 11 C -1.166524 5.350445 0.066012 -0.067921 -0.043036 0.002805 + 12 C 0.696789 7.179097 -0.048552 -0.008069 0.053131 -0.003465 + 13 H -3.113078 5.865357 0.220828 0.025186 -0.006116 -0.000714 + 14 H 0.407585 9.166811 0.051898 0.014051 -0.027427 -0.000159 + 15 H 2.789462 6.676639 -0.134869 0.032239 -0.003639 0.000703 + 16 C 1.090765 -5.372722 -0.044729 -0.002929 0.051271 0.016837 + 17 C -0.708466 -7.239935 0.061750 -0.017812 -0.017552 -0.001777 + 18 H 3.084535 -5.875128 -0.551954 0.012168 -0.001484 -0.011254 + 19 H -0.304214 -9.306276 -0.120924 0.001883 -0.018051 -0.000779 + 20 H -2.678322 -6.625751 0.362799 -0.003133 0.012023 -0.001261 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 6.047211 + Kin. energy (a.u.): 10 0.022590 + Pot. energy (a.u.): 10 -382.290338 + Tot. energy (a.u.): 10 -382.267748 + Target temp. (K) : 10 298.00 + Current temp. (K) : 10 264.20 + Dipole (a.u.) : 10 -4.095518E-03 1.798910E-02 -9.717986E-03 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 63.1 + Time prior to 1st pass: 63.1 + + + Total DFT energy = -382.286088216916 + One electron energy = -1404.846083993947 + Coulomb energy = 632.388821813657 + Exchange-Corr. energy = -57.827958374177 + Nuclear repulsion energy = 447.999132337550 + + Numeric. integr. density = 70.000011834429 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.567529 -2.668341 0.044704 0.015559 -0.035974 0.001813 + 2 C 2.531602 -0.822243 0.100532 0.000901 -0.004037 0.017974 + 3 C 1.992775 1.794885 -0.042563 -0.004124 0.030992 -0.018625 + 4 C -0.514346 2.658486 0.023505 0.016448 0.010148 0.006969 + 5 C -2.522374 0.863231 -0.068860 0.000546 0.006926 -0.007230 + 6 C -1.982401 -1.736543 -0.073865 0.005531 0.003822 -0.003483 + 7 H 4.525787 -1.399529 -0.070983 0.002751 0.003228 -0.007213 + 8 H 3.567073 3.083359 0.161873 -0.007828 -0.009247 0.005443 + 9 H -4.493160 1.584944 0.001115 -0.008266 0.006662 0.003621 + 10 H -3.546451 -3.139808 -0.156117 -0.006957 -0.010761 -0.000346 + 11 C -1.170474 5.346604 0.072671 -0.089675 -0.042631 0.004961 + 12 C 0.694525 7.179039 -0.052764 -0.013373 0.066106 -0.002902 + 13 H -3.074049 5.853453 0.240054 0.046504 -0.011686 -0.002601 + 14 H 0.407018 9.147039 0.055282 0.015218 -0.037388 -0.000746 + 15 H 2.800386 6.664077 -0.150870 0.037483 -0.005680 0.000412 + 16 C 1.088225 -5.370707 -0.051004 -0.003557 0.055093 0.017731 + 17 C -0.708164 -7.241812 0.068207 -0.016130 -0.014358 -0.001840 + 18 H 3.072666 -5.874458 -0.593386 0.011894 -0.001511 -0.011805 + 19 H -0.303341 -9.318300 -0.134072 0.002603 -0.022309 -0.001369 + 20 H -2.680850 -6.631733 0.402287 -0.005531 0.012605 -0.000762 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 6.651932 + Kin. energy (a.u.): 11 0.018482 + Pot. energy (a.u.): 11 -382.286088 + Tot. energy (a.u.): 11 -382.267606 + Target temp. (K) : 11 298.00 + Current temp. (K) : 11 216.16 + Dipole (a.u.) : 11 -3.416276E-03 1.825022E-02 -1.019813E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 68.5 + Time prior to 1st pass: 68.5 + + + Total DFT energy = -382.283659499057 + One electron energy = -1404.617873752549 + Coulomb energy = 632.275141976119 + Exchange-Corr. energy = -57.827282987215 + Nuclear repulsion energy = 447.886355264588 + + Numeric. integr. density = 70.000007919202 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.569754 -2.675008 0.048566 0.017187 -0.042671 0.002075 + 2 C 2.534999 -0.819111 0.107342 0.001692 -0.000325 0.018632 + 3 C 1.998267 1.794510 -0.043931 0.000309 0.027426 -0.019441 + 4 C -0.517107 2.667989 0.024795 0.012511 0.018815 0.007511 + 5 C -2.524152 0.862757 -0.074254 0.000031 0.002482 -0.007724 + 6 C -1.983823 -1.733650 -0.080137 0.004589 0.007858 -0.003741 + 7 H 4.530613 -1.398465 -0.066217 0.003434 0.002907 -0.007447 + 8 H 3.571835 3.085549 0.166789 -0.007476 -0.008629 0.005611 + 9 H -4.496705 1.589826 -0.004020 -0.009326 0.007527 0.003791 + 10 H -3.554029 -3.137586 -0.170353 -0.008585 -0.011847 -0.000471 + 11 C -1.171862 5.343980 0.079187 -0.101518 -0.042746 0.006592 + 12 C 0.692644 7.177093 -0.056894 -0.014360 0.068825 -0.002759 + 13 H -3.050840 5.845524 0.260165 0.059531 -0.015218 -0.004056 + 14 H 0.401273 9.139987 0.058920 0.015066 -0.039549 -0.000966 + 15 H 2.798559 6.653447 -0.167012 0.038312 -0.006727 0.000271 + 16 C 1.085786 -5.370267 -0.057786 -0.002620 0.056784 0.017943 + 17 C -0.707401 -7.243278 0.074716 -0.014217 -0.012570 -0.002032 + 18 H 3.056750 -5.873274 -0.630802 0.009933 -0.001035 -0.011746 + 19 H -0.303354 -9.322735 -0.146754 0.002739 -0.023917 -0.001759 + 20 H -2.681497 -6.642004 0.442035 -0.007233 0.012609 -0.000283 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 7.256653 + Kin. energy (a.u.): 12 0.016142 + Pot. energy (a.u.): 12 -382.283659 + Tot. energy (a.u.): 12 -382.267517 + Target temp. (K) : 12 298.00 + Current temp. (K) : 12 188.79 + Dipole (a.u.) : 12 -3.403389E-03 1.843854E-02 -1.068928E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 74.0 + Time prior to 1st pass: 74.0 + + + Total DFT energy = -382.284393093880 + One electron energy = -1404.404503954215 + Coulomb energy = 632.169433774857 + Exchange-Corr. energy = -57.826598541819 + Nuclear repulsion energy = 447.777275627296 + + Numeric. integr. density = 70.000003866321 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.571488 -2.680455 0.052369 0.018586 -0.047885 0.002379 + 2 C 2.538347 -0.815971 0.113620 0.002655 0.003425 0.019015 + 3 C 2.003751 1.793351 -0.044744 0.003371 0.022312 -0.020204 + 4 C -0.520225 2.676955 0.025871 0.008373 0.027371 0.008005 + 5 C -2.525931 0.862213 -0.079426 -0.001712 -0.001446 -0.008109 + 6 C -1.985376 -1.730981 -0.086302 0.002349 0.010481 -0.004052 + 7 H 4.534270 -1.398389 -0.058917 0.003722 0.002648 -0.007547 + 8 H 3.579140 3.090674 0.169796 -0.005767 -0.006800 0.005870 + 9 H -4.497078 1.592148 -0.010444 -0.009000 0.007792 0.003871 + 10 H -3.558686 -3.131334 -0.184429 -0.008845 -0.011545 -0.000536 + 11 C -1.170350 5.342578 0.085515 -0.098684 -0.044562 0.006986 + 12 C 0.691173 7.173180 -0.060944 -0.010985 0.060433 -0.003212 + 13 H -3.047883 5.842773 0.281655 0.059592 -0.015415 -0.004396 + 14 H 0.390403 9.146389 0.062886 0.013469 -0.033218 -0.000675 + 15 H 2.783698 6.645106 -0.183246 0.034702 -0.006709 0.000345 + 16 C 1.083421 -5.371449 -0.065081 -0.000226 0.056254 0.017419 + 17 C -0.706232 -7.244385 0.081284 -0.012267 -0.012280 -0.002359 + 18 H 3.037455 -5.871738 -0.664221 0.006441 -0.000091 -0.011038 + 19 H -0.304298 -9.319033 -0.158838 0.002285 -0.022768 -0.001868 + 20 H -2.679682 -6.656565 0.481879 -0.008058 0.012003 0.000106 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 7.861374 + Kin. energy (a.u.): 13 0.016833 + Pot. energy (a.u.): 13 -382.284393 + Tot. energy (a.u.): 13 -382.267560 + Target temp. (K) : 13 298.00 + Current temp. (K) : 13 196.87 + Dipole (a.u.) : 13 -4.248841E-03 1.925116E-02 -1.119203E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 79.5 + Time prior to 1st pass: 79.5 + + + Total DFT energy = -382.287631453484 + One electron energy = -1404.211372009135 + Coulomb energy = 632.074411140881 + Exchange-Corr. energy = -57.826050267509 + Nuclear repulsion energy = 447.675379682281 + + Numeric. integr. density = 70.000000129824 + + Total iterative time = 3.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.572691 -2.684534 0.056104 0.019685 -0.051448 0.002733 + 2 C 2.541619 -0.812928 0.119354 0.003830 0.007042 0.019124 + 3 C 2.009138 1.791555 -0.044979 0.005280 0.016112 -0.020876 + 4 C -0.523582 2.685139 0.026718 0.004169 0.035509 0.008435 + 5 C -2.527661 0.861710 -0.084367 -0.004633 -0.004711 -0.008376 + 6 C -1.986995 -1.728613 -0.092351 -0.001131 0.011593 -0.004426 + 7 H 4.536661 -1.399215 -0.049051 0.003588 0.002475 -0.007509 + 8 H 3.588407 3.098113 0.170805 -0.003039 -0.004064 0.006179 + 9 H -4.494389 1.591818 -0.018185 -0.007317 0.007443 0.003861 + 10 H -3.560335 -3.121154 -0.198323 -0.007725 -0.009862 -0.000521 + 11 C -1.166018 5.342449 0.091643 -0.081310 -0.047969 0.005827 + 12 C 0.690016 7.167541 -0.064903 -0.003478 0.042961 -0.004275 + 13 H -3.065199 5.845266 0.304642 0.046725 -0.012285 -0.003319 + 14 H 0.374951 9.164093 0.067082 0.010645 -0.020391 0.000089 + 15 H 2.757031 6.639047 -0.199598 0.026697 -0.005601 0.000703 + 16 C 1.081063 -5.374238 -0.072873 0.003295 0.053534 0.016187 + 17 C -0.704713 -7.245142 0.087919 -0.010391 -0.013418 -0.002823 + 18 H 3.015969 -5.870171 -0.693886 0.001765 0.001224 -0.009721 + 19 H -0.306021 -9.307586 -0.170286 0.001271 -0.018945 -0.001637 + 20 H -2.675127 -6.675209 0.521688 -0.007924 0.010801 0.000345 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 8.466095 + Kin. energy (a.u.): 14 0.019926 + Pot. energy (a.u.): 14 -382.287631 + Tot. energy (a.u.): 14 -382.267706 + Target temp. (K) : 14 298.00 + Current temp. (K) : 14 233.04 + Dipole (a.u.) : 14 -5.866788E-03 2.034241E-02 -1.171346E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 84.9 + Time prior to 1st pass: 84.9 + + + Total DFT energy = -382.291163628415 + One electron energy = -1404.052855798413 + Coulomb energy = 631.994545163203 + Exchange-Corr. energy = -57.826299715352 + Nuclear repulsion energy = 447.593446722147 + + Numeric. integr. density = 69.999997248967 + + Total iterative time = 3.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.573332 -2.687143 0.059761 0.020432 -0.053284 0.003143 + 2 C 2.544781 -0.810086 0.124542 0.005207 0.010388 0.018967 + 3 C 2.014374 1.789298 -0.044617 0.006432 0.009426 -0.021385 + 4 C -0.527058 2.692308 0.027324 0.000048 0.042857 0.008781 + 5 C -2.529259 0.861341 -0.089068 -0.008512 -0.007232 -0.008524 + 6 C -1.988583 -1.726575 -0.098274 -0.005653 0.011261 -0.004863 + 7 H 4.537832 -1.400882 -0.036629 0.003063 0.002391 -0.007336 + 8 H 3.598708 3.106934 0.169713 0.000197 -0.000871 0.006460 + 9 H -4.489210 1.588956 -0.027239 -0.004462 0.006527 0.003770 + 10 H -3.559355 -3.107619 -0.212039 -0.005368 -0.006958 -0.000416 + 11 C -1.159362 5.343691 0.097605 -0.054390 -0.051560 0.003408 + 12 C 0.688958 7.160673 -0.068739 0.007503 0.020134 -0.005814 + 13 H -3.098412 5.851938 0.328757 0.025693 -0.007134 -0.001124 + 14 H 0.355878 9.188733 0.071247 0.007069 -0.004594 0.001137 + 15 H 2.721282 6.634894 -0.216188 0.014609 -0.003460 0.001413 + 16 C 1.078611 -5.378557 -0.081128 0.007392 0.048782 0.014377 + 17 C -0.702897 -7.245514 0.094634 -0.008626 -0.015738 -0.003423 + 18 H 2.993883 -5.869020 -0.720243 -0.003543 0.002753 -0.007928 + 19 H -0.308175 -9.289693 -0.181178 -0.000225 -0.012762 -0.001037 + 20 H -2.667876 -6.697527 0.561378 -0.006867 0.009074 0.000394 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 9.070816 + Kin. energy (a.u.): 15 0.023323 + Pot. energy (a.u.): 15 -382.291164 + Tot. energy (a.u.): 15 -382.267840 + Target temp. (K) : 15 298.00 + Current temp. (K) : 15 272.77 + Dipole (a.u.) : 15 -7.272340E-03 2.049716E-02 -1.232907E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 90.8 + Time prior to 1st pass: 90.8 + + + Total DFT energy = -382.292888890287 + One electron energy = -1403.947115986428 + Coulomb energy = 631.938409978358 + Exchange-Corr. energy = -57.828009610890 + Nuclear repulsion energy = 447.543826728673 + + Numeric. integr. density = 69.999995457162 + + Total iterative time = 3.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.573389 -2.688230 0.063328 0.020811 -0.053419 0.003620 + 2 C 2.547795 -0.807541 0.129188 0.006729 0.013374 0.018555 + 3 C 2.019427 1.786772 -0.043645 0.007304 0.002852 -0.021651 + 4 C -0.530536 2.698252 0.027679 -0.003821 0.048969 0.009023 + 5 C -2.530613 0.861179 -0.093526 -0.012966 -0.009009 -0.008570 + 6 C -1.990009 -1.724859 -0.104058 -0.010847 0.009696 -0.005351 + 7 H 4.537961 -1.403363 -0.021712 0.002214 0.002386 -0.007036 + 8 H 3.608942 3.116051 0.166423 0.003391 0.002292 0.006627 + 9 H -4.482514 1.583874 -0.037576 -0.000817 0.005177 0.003619 + 10 H -3.556549 -3.091717 -0.225614 -0.002086 -0.003149 -0.000226 + 11 C -1.151153 5.346406 0.103470 -0.024458 -0.053560 0.000384 + 12 C 0.687686 7.153231 -0.072410 0.020754 -0.004160 -0.007624 + 13 H -3.140365 5.861037 0.353255 0.002676 -0.001629 0.001551 + 14 H 0.334400 9.214936 0.075026 0.003273 0.010732 0.002238 + 15 H 2.680564 6.631918 -0.233260 -0.000665 -0.000502 0.002501 + 16 C 1.075948 -5.384269 -0.089793 0.011272 0.042239 0.012215 + 17 C -0.700834 -7.245438 0.101448 -0.006912 -0.018693 -0.004135 + 18 H 2.973002 -5.868807 -0.743904 -0.008759 0.004289 -0.005889 + 19 H -0.310253 -9.267459 -0.191717 -0.002068 -0.004821 -0.000094 + 20 H -2.658288 -6.722932 0.600935 -0.005026 0.006936 0.000243 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 9.675537 + Kin. energy (a.u.): 16 0.025010 + Pot. energy (a.u.): 16 -382.292889 + Tot. energy (a.u.): 16 -382.267879 + Target temp. (K) : 16 298.00 + Current temp. (K) : 16 292.50 + Dipole (a.u.) : 16 -9.086937E-03 1.859296E-02 -1.311502E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 96.7 + Time prior to 1st pass: 96.7 + + + Total DFT energy = -382.292130556125 + One electron energy = -1403.898195191654 + Coulomb energy = 631.907869939631 + Exchange-Corr. energy = -57.831340073376 + Nuclear repulsion energy = 447.529534769274 + + Numeric. integr. density = 69.999994686584 + + Total iterative time = 3.5s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.572851 -2.687790 0.066791 0.020775 -0.051926 0.004168 + 2 C 2.550617 -0.805378 0.133304 0.008285 0.015887 0.017915 + 3 C 2.024271 1.784164 -0.042054 0.008307 -0.003042 -0.021621 + 4 C -0.533904 2.702798 0.027776 -0.007364 0.053450 0.009142 + 5 C -2.531597 0.861275 -0.097739 -0.017445 -0.010159 -0.008528 + 6 C -1.991125 -1.723420 -0.109689 -0.016174 0.007328 -0.005853 + 7 H 4.537336 -1.406655 -0.004401 0.001177 0.002436 -0.006628 + 8 H 3.618023 3.124390 0.160878 0.006084 0.005006 0.006616 + 9 H -4.475540 1.577030 -0.049144 0.003113 0.003579 0.003429 + 10 H -3.553034 -3.074743 -0.239112 0.001649 0.001104 0.000025 + 11 C -1.142245 5.350651 0.109323 0.003536 -0.052735 -0.002626 + 12 C 0.685821 7.145908 -0.075863 0.034079 -0.026852 -0.009444 + 13 H -3.183228 5.870691 0.377225 -0.017708 0.003035 0.004101 + 14 H 0.311808 9.237489 0.078044 -0.000294 0.023242 0.003203 + 15 H 2.640071 6.629113 -0.251182 -0.017142 0.002782 0.003893 + 16 C 1.072963 -5.391189 -0.098808 0.014024 0.034263 0.010023 + 17 C -0.698574 -7.244827 0.108380 -0.005179 -0.021423 -0.004902 + 18 H 2.955100 -5.870052 -0.765560 -0.013033 0.005590 -0.003919 + 19 H -0.311627 -9.243585 -0.202224 -0.004047 0.003895 0.001089 + 20 H -2.646991 -6.750698 0.640409 -0.002643 0.004541 -0.000083 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 10.280258 + Kin. energy (a.u.): 17 0.024314 + Pot. energy (a.u.): 17 -382.292131 + Tot. energy (a.u.): 17 -382.267816 + Target temp. (K) : 17 298.00 + Current temp. (K) : 17 284.37 + Dipole (a.u.) : 17 -1.042336E-02 1.501242E-02 -1.412410E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 102.5 + Time prior to 1st pass: 102.5 + + + Total DFT energy = -382.289799971979 + One electron energy = -1403.894728298901 + Coulomb energy = 631.898785329914 + Exchange-Corr. energy = -57.835793277095 + Nuclear repulsion energy = 447.541936274103 + + Numeric. integr. density = 69.999994390095 + + Total iterative time = 3.6s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.571719 -2.685867 0.070136 0.020290 -0.048947 0.004785 + 2 C 2.553202 -0.803669 0.136908 0.009733 0.017856 0.017076 + 3 C 2.028877 1.781643 -0.039845 0.009742 -0.007797 -0.021264 + 4 C -0.537063 2.705816 0.027612 -0.010546 0.056005 0.009123 + 5 C -2.532083 0.861660 -0.101708 -0.021292 -0.010850 -0.008416 + 6 C -1.991779 -1.722191 -0.115153 -0.020944 0.004724 -0.006315 + 7 H 4.536311 -1.410777 0.015164 0.000115 0.002500 -0.006128 + 8 H 3.625033 3.131025 0.153083 0.007931 0.006956 0.006382 + 9 H -4.469624 1.568969 -0.061879 0.006709 0.001970 0.003221 + 10 H -3.550080 -3.058145 -0.252619 0.005210 0.005210 0.000295 + 11 C -1.133438 5.356403 0.115252 0.027077 -0.048612 -0.005234 + 12 C 0.682982 7.139351 -0.079045 0.044224 -0.045694 -0.010914 + 13 H -3.220067 5.879311 0.399800 -0.033239 0.006339 0.006154 + 14 H 0.289316 9.252134 0.079972 -0.003313 0.031708 0.003912 + 15 H 2.605410 6.625362 -0.270428 -0.031647 0.005590 0.005343 + 16 C 1.069577 -5.399087 -0.108108 0.014786 0.025238 0.008146 + 17 C -0.696166 -7.243604 0.115451 -0.003336 -0.022743 -0.005613 + 18 H 2.941633 -5.873199 -0.785884 -0.015574 0.006432 -0.002345 + 19 H -0.311625 -9.221035 -0.213102 -0.005872 0.012046 0.002309 + 20 H -2.634795 -6.780008 0.679911 -0.000055 0.002069 -0.000516 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 10.884979 + Kin. energy (a.u.): 18 0.022101 + Pot. energy (a.u.): 18 -382.289800 + Tot. energy (a.u.): 18 -382.267699 + Target temp. (K) : 18 298.00 + Current temp. (K) : 18 258.48 + Dipole (a.u.) : 18 -1.111073E-02 1.083369E-02 -1.536007E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 108.4 + Time prior to 1st pass: 108.4 + + + Total DFT energy = -382.287668643126 + One electron energy = -1403.914755619093 + Coulomb energy = 631.902283244320 + Exchange-Corr. energy = -57.840448498510 + Nuclear repulsion energy = 447.565252230157 + + Numeric. integr. density = 69.999994117884 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.570008 -2.682545 0.073343 0.019339 -0.044665 0.005467 + 2 C 2.555509 -0.802470 0.140024 0.010916 0.019256 0.016065 + 3 C 2.033205 1.779345 -0.037029 0.011775 -0.011088 -0.020578 + 4 C -0.539919 2.707234 0.027187 -0.013356 0.056468 0.008956 + 5 C -2.531960 0.862356 -0.105437 -0.023830 -0.011253 -0.008241 + 6 C -1.991835 -1.721096 -0.120436 -0.024402 0.002511 -0.006664 + 7 H 4.535247 -1.415748 0.036815 -0.000796 0.002531 -0.005554 + 8 H 3.629346 3.135293 0.143117 0.008719 0.007939 0.005914 + 9 H -4.465992 1.560237 -0.075710 0.009332 0.000589 0.003007 + 10 H -3.548898 -3.043319 -0.266226 0.007894 0.008530 0.000517 + 11 C -1.125404 5.363544 0.121330 0.045320 -0.041301 -0.007256 + 12 C 0.678880 7.134101 -0.081916 0.047558 -0.059021 -0.011556 + 13 H -3.245599 5.885775 0.420281 -0.043348 0.008213 0.007548 + 14 H 0.267951 9.255992 0.080569 -0.005573 0.035638 0.004301 + 15 H 2.581516 6.619708 -0.291493 -0.040499 0.006972 0.006421 + 16 C 1.065769 -5.407706 -0.117642 0.012972 0.015523 0.006857 + 17 C -0.693662 -7.241731 0.122683 -0.001288 -0.021349 -0.006117 + 18 H 2.933464 -5.878535 -0.805410 -0.015857 0.006664 -0.001419 + 19 H -0.309625 -9.202584 -0.224765 -0.007222 0.018141 0.003276 + 20 H -2.622580 -6.810022 0.719589 0.002347 -0.000299 -0.000946 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 11.489701 + Kin. energy (a.u.): 19 0.020070 + Pot. energy (a.u.): 19 -382.287669 + Tot. energy (a.u.): 19 -382.267599 + Target temp. (K) : 19 298.00 + Current temp. (K) : 19 234.72 + Dipole (a.u.) : 19 -1.130397E-02 7.269515E-03 -1.680410E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 113.9 + Time prior to 1st pass: 113.9 + + + Total DFT energy = -382.287270381351 + One electron energy = -1403.937443538603 + Coulomb energy = 631.910091380430 + Exchange-Corr. energy = -57.844492177173 + Nuclear repulsion energy = 447.584573953996 + + Numeric. integr. density = 69.999994061458 + + Total iterative time = 3.0s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.567744 -2.677947 0.076395 0.017891 -0.039266 0.006204 + 2 C 2.557504 -0.801822 0.142681 0.011689 0.020025 0.014911 + 3 C 2.037197 1.777364 -0.033625 0.014456 -0.012726 -0.019597 + 4 C -0.542394 2.707039 0.026507 -0.015837 0.054839 0.008636 + 5 C -2.531156 0.863373 -0.108931 -0.024522 -0.011543 -0.008001 + 6 C -1.991193 -1.720073 -0.125529 -0.025885 0.001233 -0.006822 + 7 H 4.534453 -1.421581 0.060355 -0.001394 0.002484 -0.004918 + 8 H 3.630692 3.136861 0.131138 0.008383 0.007883 0.005230 + 9 H -4.465534 1.551305 -0.090564 0.010471 -0.000374 0.002784 + 10 H -3.550401 -3.031395 -0.280008 0.009100 0.010537 0.000623 + 11 C -1.118665 5.371865 0.127616 0.058098 -0.031235 -0.008604 + 12 C 0.673419 7.130536 -0.084457 0.041641 -0.065710 -0.010891 + 13 H -3.256383 5.889445 0.438194 -0.048160 0.008766 0.008228 + 14 H 0.248482 9.247726 0.079702 -0.006934 0.034866 0.004337 + 15 H 2.571399 6.611683 -0.314741 -0.041097 0.006234 0.006659 + 16 C 1.061590 -5.416769 -0.127372 0.008515 0.005472 0.006277 + 17 C -0.691122 -7.239249 0.130090 0.001030 -0.016267 -0.006269 + 18 H 2.930689 -5.886137 -0.824453 -0.013799 0.006247 -0.001238 + 19 H -0.305168 -9.190305 -0.237542 -0.007812 0.020940 0.003685 + 20 H -2.611163 -6.839934 0.759589 0.004166 -0.002407 -0.001234 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 12.094422 + Kin. energy (a.u.): 20 0.019697 + Pot. energy (a.u.): 20 -382.287270 + Tot. energy (a.u.): 20 -382.267573 + Target temp. (K) : 20 298.00 + Current temp. (K) : 20 230.36 + Dipole (a.u.) : 20 -1.080031E-02 5.091998E-03 -1.840022E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 119.3 + Time prior to 1st pass: 119.3 + + + Total DFT energy = -382.289006068595 + One electron energy = -1403.951076743416 + Coulomb energy = 631.916833639341 + Exchange-Corr. energy = -57.847540394566 + Nuclear repulsion energy = 447.592777430047 + + Numeric. integr. density = 69.999994443038 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.564969 -2.672227 0.079269 0.015960 -0.032971 0.006986 + 2 C 2.559164 -0.801746 0.144913 0.011952 0.020188 0.013627 + 3 C 2.040776 1.775747 -0.029661 0.017689 -0.012686 -0.018366 + 4 C -0.544417 2.705277 0.025580 -0.017985 0.051227 0.008158 + 5 C -2.529652 0.864720 -0.112196 -0.023086 -0.011739 -0.007677 + 6 C -1.989812 -1.719086 -0.130427 -0.025009 0.001171 -0.006730 + 7 H 4.534134 -1.428259 0.085568 -0.001571 0.002323 -0.004222 + 8 H 3.629187 3.135747 0.117381 0.006967 0.006807 0.004369 + 9 H -4.468638 1.542500 -0.106365 0.009857 -0.000830 0.002534 + 10 H -3.555000 -3.023056 -0.294003 0.008476 0.010938 0.000554 + 11 C -1.113587 5.381078 0.134147 0.065229 -0.019056 -0.009198 + 12 C 0.666768 7.128849 -0.086687 0.026709 -0.065316 -0.008682 + 13 H -3.250783 5.890133 0.453308 -0.047868 0.008124 0.008165 + 14 H 0.231371 9.227598 0.077361 -0.007298 0.029345 0.004002 + 15 H 2.575264 6.601538 -0.340255 -0.033379 0.003338 0.005787 + 16 C 1.057168 -5.425989 -0.137280 0.001869 -0.004643 0.006334 + 17 C -0.688611 -7.236301 0.137676 0.003687 -0.007254 -0.006005 + 18 H 2.932608 -5.895865 -0.843075 -0.009793 0.005267 -0.001713 + 19 H -0.298053 -9.185149 -0.251574 -0.007496 0.019920 0.003316 + 20 H -2.601164 -6.869028 0.800008 0.005090 -0.004153 -0.001240 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 12.699143 + Kin. energy (a.u.): 21 0.021373 + Pot. energy (a.u.): 21 -382.289006 + Tot. energy (a.u.): 21 -382.267633 + Target temp. (K) : 21 298.00 + Current temp. (K) : 21 249.97 + Dipole (a.u.) : 21 -1.031187E-02 4.268404E-03 -2.006234E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 124.6 + Time prior to 1st pass: 124.6 + + + Total DFT energy = -382.291974492880 + One electron energy = -1403.957069641432 + Coulomb energy = 631.922469818389 + Exchange-Corr. energy = -57.849824410042 + Nuclear repulsion energy = 447.592449740204 + + Numeric. integr. density = 69.999995174574 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.561738 -2.665566 0.081944 0.013572 -0.025985 0.007800 + 2 C 2.560484 -0.802246 0.146754 0.011669 0.019768 0.012223 + 3 C 2.043849 1.774492 -0.025172 0.021264 -0.011115 -0.016949 + 4 C -0.545926 2.702051 0.024419 -0.019788 0.045858 0.007523 + 5 C -2.527488 0.866403 -0.115241 -0.019603 -0.011763 -0.007245 + 6 C -1.987716 -1.718132 -0.135133 -0.021794 0.002274 -0.006364 + 7 H 4.534349 -1.435727 0.112217 -0.001285 0.002026 -0.003465 + 8 H 3.625311 3.132317 0.102137 0.004648 0.004849 0.003390 + 9 H -4.475096 1.533978 -0.123028 0.007564 -0.000816 0.002231 + 10 H -3.562483 -3.018438 -0.308186 0.006063 0.009775 0.000286 + 11 C -1.110372 5.390836 0.140941 0.066243 -0.005472 -0.008914 + 12 C 0.659354 7.129029 -0.088668 0.005664 -0.058131 -0.005081 + 13 H -3.228899 5.888057 0.465645 -0.042427 0.006350 0.007302 + 14 H 0.216744 9.197487 0.073657 -0.006611 0.019151 0.003299 + 15 H 2.590484 6.590256 -0.367738 -0.019864 -0.001060 0.003892 + 16 C 1.052692 -5.435075 -0.147370 -0.006053 -0.014545 0.006796 + 17 C -0.686205 -7.233146 0.145434 0.006688 0.004957 -0.005381 + 18 H 2.937860 -5.907384 -0.861115 -0.004586 0.003892 -0.002610 + 19 H -0.288389 -9.186770 -0.266733 -0.006316 0.015482 0.002124 + 20 H -2.592896 -6.896709 0.840850 0.004956 -0.005495 -0.000856 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 13.303864 + Kin. energy (a.u.): 22 0.024237 + Pot. energy (a.u.): 22 -382.291974 + Tot. energy (a.u.): 22 -382.267738 + Target temp. (K) : 22 298.00 + Current temp. (K) : 22 283.46 + Dipole (a.u.) : 22 -1.026917E-02 4.187360E-03 -2.167392E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 130.1 + Time prior to 1st pass: 130.1 + + + Total DFT energy = -382.294558726073 + One electron energy = -1403.964467810542 + Coulomb energy = 631.929747318294 + Exchange-Corr. energy = -57.851951014276 + Nuclear repulsion energy = 447.592112780451 + + Numeric. integr. density = 69.999996077719 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.558120 -2.658161 0.084395 0.010776 -0.018510 0.008637 + 2 C 2.561470 -0.803311 0.148247 0.010879 0.018814 0.010706 + 3 C 2.046315 1.773554 -0.020198 0.024835 -0.008318 -0.015416 + 4 C -0.546869 2.697515 0.023044 -0.021203 0.039040 0.006733 + 5 C -2.524764 0.868421 -0.118079 -0.014493 -0.011429 -0.006684 + 6 C -1.984998 -1.717243 -0.139657 -0.016663 0.004171 -0.005753 + 7 H 4.535002 -1.443885 0.140045 -0.000573 0.001599 -0.002642 + 8 H 3.619855 3.127238 0.085740 0.001727 0.002261 0.002359 + 9 H -4.484126 1.525732 -0.140451 0.003981 -0.000476 0.001851 + 10 H -3.572028 -3.017146 -0.322466 0.002274 0.007405 -0.000160 + 11 C -1.109050 5.400750 0.147990 0.060447 0.008799 -0.007590 + 12 C 0.651778 7.130869 -0.090505 -0.017379 -0.045165 -0.000580 + 13 H -3.192581 5.883820 0.475497 -0.031555 0.003451 0.005545 + 14 H 0.204366 9.160861 0.068832 -0.004900 0.004756 0.002263 + 15 H 2.612462 6.579335 -0.396545 -0.004218 -0.005964 0.001356 + 16 C 1.048389 -5.443747 -0.157654 -0.014106 -0.023924 0.007345 + 17 C -0.683991 -7.230133 0.153345 0.009908 0.018838 -0.004557 + 18 H 2.944671 -5.920228 -0.878266 0.000938 0.002327 -0.003629 + 19 H -0.276575 -9.193658 -0.282615 -0.004477 0.008777 0.000261 + 20 H -2.586315 -6.922520 0.881982 0.003802 -0.006451 -0.000044 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 13.908585 + Kin. energy (a.u.): 23 0.026725 + Pot. energy (a.u.): 23 -382.294559 + Tot. energy (a.u.): 23 -382.267833 + Target temp. (K) : 23 298.00 + Current temp. (K) : 23 312.56 + Dipole (a.u.) : 23 -1.077767E-02 4.013105E-03 -2.315883E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 135.5 + Time prior to 1st pass: 135.5 + + + Total DFT energy = -382.295295368212 + One electron energy = -1403.981265569138 + Coulomb energy = 631.941093176273 + Exchange-Corr. energy = -57.854474000031 + Nuclear repulsion energy = 447.599351024684 + + Numeric. integr. density = 69.999997287063 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.554193 -2.650228 0.086600 0.007637 -0.010752 0.009482 + 2 C 2.562145 -0.804914 0.149434 0.009696 0.017375 0.009083 + 3 C 2.048071 1.772854 -0.014785 0.027939 -0.004746 -0.013834 + 4 C -0.547207 2.691864 0.021476 -0.022162 0.031139 0.005797 + 5 C -2.521626 0.870766 -0.120727 -0.008411 -0.010517 -0.005987 + 6 C -1.981803 -1.716473 -0.144016 -0.010305 0.006302 -0.004963 + 7 H 4.535849 -1.452586 0.168772 0.000458 0.001066 -0.001752 + 8 H 3.613811 3.121390 0.068541 -0.001373 -0.000585 0.001342 + 9 H -4.494512 1.517649 -0.158502 -0.000290 -0.000015 0.001383 + 10 H -3.582347 -3.018372 -0.336692 -0.002226 0.004373 -0.000725 + 11 C -1.109454 5.410413 0.155256 0.047351 0.023089 -0.005080 + 12 C 0.644698 7.133999 -0.092324 -0.038679 -0.028273 0.004172 + 13 H -3.145528 5.878410 0.483462 -0.015069 -0.000553 0.002809 + 14 H 0.193654 9.122617 0.063236 -0.002369 -0.012504 0.000999 + 15 H 2.635875 6.570443 -0.425813 0.010340 -0.010470 -0.001339 + 16 C 1.044489 -5.451734 -0.168148 -0.021127 -0.032415 0.007648 + 17 C -0.682060 -7.227658 0.161387 0.013059 0.032532 -0.003716 + 18 H 2.951163 -5.933863 -0.894182 0.005952 0.000762 -0.004479 + 19 H -0.263238 -9.203532 -0.298586 -0.002275 0.001268 -0.001995 + 20 H -2.581026 -6.946137 0.923130 0.001853 -0.007077 0.001154 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 14.513306 + Kin. energy (a.u.): 24 0.027420 + Pot. energy (a.u.): 24 -382.295295 + Tot. energy (a.u.): 24 -382.267875 + Target temp. (K) : 24 298.00 + Current temp. (K) : 24 320.69 + Dipole (a.u.) : 24 -1.150403E-02 3.135114E-03 -2.452986E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 141.1 + Time prior to 1st pass: 141.1 + + + Total DFT energy = -382.293593352159 + One electron energy = -1404.005316211836 + Coulomb energy = 631.954713103097 + Exchange-Corr. energy = -57.857506469285 + Nuclear repulsion energy = 447.614516225865 + + Numeric. integr. density = 69.999998908027 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.550048 -2.641988 0.088534 0.004228 -0.002903 0.010328 + 2 C 2.562543 -0.807013 0.150361 0.008288 0.015515 0.007369 + 3 C 2.049029 1.772290 -0.008976 0.030049 -0.000950 -0.012256 + 4 C -0.546911 2.685323 0.019743 -0.022585 0.022544 0.004730 + 5 C -2.518248 0.873412 -0.123203 -0.002101 -0.008840 -0.005166 + 6 C -1.978314 -1.715883 -0.148234 -0.003512 0.008080 -0.004086 + 7 H 4.536541 -1.461650 0.198095 0.001649 0.000471 -0.000798 + 8 H 3.608234 3.115741 0.050884 -0.004149 -0.003234 0.000383 + 9 H -4.504798 1.509571 -0.177025 -0.004580 0.000361 0.000836 + 10 H -3.591909 -3.021086 -0.350671 -0.006702 0.001266 -0.001330 + 11 C -1.111212 5.419416 0.162666 0.027450 0.036752 -0.001385 + 12 C 0.638724 7.137938 -0.094263 -0.055554 -0.010506 0.008513 + 13 H -3.093349 5.873187 0.490472 0.006419 -0.005490 -0.000870 + 14 H 0.183749 9.088627 0.057301 0.000479 -0.029968 -0.000288 + 15 H 2.655770 6.565113 -0.454625 0.021763 -0.013979 -0.003780 + 16 C 1.041193 -5.458795 -0.178861 -0.026125 -0.039646 0.007418 + 17 C -0.680501 -7.226113 0.169534 0.015694 0.044312 -0.002977 + 18 H 2.955630 -5.947758 -0.908575 0.009814 -0.000648 -0.004938 + 19 H -0.249128 -9.213837 -0.313878 -0.000008 -0.005691 -0.004320 + 20 H -2.576368 -6.967346 0.963884 -0.000519 -0.007446 0.002617 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 15.118027 + Kin. energy (a.u.): 25 0.025755 + Pot. energy (a.u.): 25 -382.293593 + Tot. energy (a.u.): 25 -382.267838 + Target temp. (K) : 25 298.00 + Current temp. (K) : 25 301.22 + Dipole (a.u.) : 25 -1.166804E-02 1.656189E-03 -2.589634E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 146.6 + Time prior to 1st pass: 146.6 + + + Total DFT energy = -382.290124878028 + One electron energy = -1404.020341996457 + Coulomb energy = 631.962836515254 + Exchange-Corr. energy = -57.860561487958 + Nuclear repulsion energy = 447.627942091133 + + Numeric. integr. density = 70.000000544838 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.545783 -2.633664 0.090173 0.000635 0.004848 0.011164 + 2 C 2.562705 -0.809556 0.151077 0.006855 0.013312 0.005590 + 3 C 2.049129 1.771753 -0.002817 0.030651 0.002511 -0.010707 + 4 C -0.545971 2.678137 0.017875 -0.022400 0.013659 0.003557 + 5 C -2.514809 0.876310 -0.125532 0.003732 -0.006289 -0.004251 + 6 C -1.974725 -1.715524 -0.152335 0.002986 0.009025 -0.003223 + 7 H 4.536671 -1.470874 0.227689 0.002814 -0.000132 0.000204 + 8 H 3.604068 3.111192 0.033098 -0.006099 -0.005226 -0.000499 + 9 H -4.513527 1.501369 -0.195832 -0.008276 0.000482 0.000236 + 10 H -3.599191 -3.024231 -0.364198 -0.010505 -0.001407 -0.001888 + 11 C -1.113754 5.427369 0.170117 0.003301 0.048970 0.003146 + 12 C 0.634337 7.142177 -0.096446 -0.066256 0.003918 0.011843 + 13 H -3.043353 5.869832 0.497779 0.030453 -0.010813 -0.005147 + 14 H 0.173680 9.064831 0.051464 0.002807 -0.043733 -0.001306 + 15 H 2.668262 6.564538 -0.482152 0.029070 -0.016178 -0.005671 + 16 C 1.038644 -5.464724 -0.189785 -0.028371 -0.045292 0.006438 + 17 C -0.679392 -7.225833 0.177767 0.017307 0.052863 -0.002365 + 18 H 2.956759 -5.961432 -0.921288 0.012108 -0.001792 -0.004863 + 19 H -0.235014 -9.222207 -0.327701 0.002075 -0.011099 -0.006426 + 20 H -2.571534 -6.986022 1.003749 -0.002890 -0.007627 0.004169 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 15.722748 + Kin. energy (a.u.): 26 0.022398 + Pot. energy (a.u.): 26 -382.290125 + Tot. energy (a.u.): 26 -382.267727 + Target temp. (K) : 26 298.00 + Current temp. (K) : 26 261.96 + Dipole (a.u.) : 26 -1.067251E-02 2.673747E-04 -2.739283E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 152.0 + Time prior to 1st pass: 152.0 + + + Total DFT energy = -382.286692924564 + One electron energy = -1404.000240160936 + Coulomb energy = 631.953762046068 + Exchange-Corr. energy = -57.862726845907 + Nuclear repulsion energy = 447.622512036211 + + Numeric. integr. density = 70.000001850946 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.541499 -2.625480 0.091493 -0.003043 0.012323 0.011983 + 2 C 2.562670 -0.812479 0.151634 0.005591 0.010845 0.003778 + 3 C 2.048352 1.771144 0.003648 0.029369 0.005178 -0.009182 + 4 C -0.544390 2.670562 0.015905 -0.021563 0.004876 0.002310 + 5 C -2.511477 0.879388 -0.127740 0.008510 -0.002858 -0.003287 + 6 C -1.971221 -1.715423 -0.156344 0.008602 0.008822 -0.002460 + 7 H 4.535844 -1.480053 0.257214 0.003772 -0.000685 0.001229 + 8 H 3.601977 3.108421 0.015481 -0.006837 -0.006197 -0.001321 + 9 H -4.519440 1.493004 -0.214719 -0.010900 0.000244 -0.000378 + 10 H -3.602899 -3.026897 -0.377082 -0.013147 -0.003278 -0.002326 + 11 C -1.116391 5.433923 0.177477 -0.019755 0.058572 0.007644 + 12 C 0.631843 7.146303 -0.098966 -0.069720 0.010776 0.013697 + 13 H -3.003718 5.870156 0.506836 0.051971 -0.015429 -0.009186 + 14 H 0.162657 9.055914 0.046071 0.003677 -0.049868 -0.001777 + 15 H 2.670864 6.569468 -0.507750 0.031907 -0.016950 -0.006811 + 16 C 1.036905 -5.469359 -0.200893 -0.027451 -0.049120 0.004575 + 17 C -0.678776 -7.227065 0.186067 0.017463 0.057367 -0.001831 + 18 H 2.953768 -5.974496 -0.932347 0.012626 -0.002601 -0.004186 + 19 H -0.221607 -9.226800 -0.339337 0.003791 -0.014350 -0.008092 + 20 H -2.565717 -7.002103 1.042195 -0.004864 -0.007669 0.005621 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 16.327469 + Kin. energy (a.u.): 27 0.019096 + Pot. energy (a.u.): 27 -382.286693 + Tot. energy (a.u.): 27 -382.267596 + Target temp. (K) : 27 298.00 + Current temp. (K) : 27 223.34 + Dipole (a.u.) : 27 -8.739261E-03 -1.599880E-04 -2.905767E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 157.4 + Time prior to 1st pass: 157.4 + + + Total DFT energy = -382.285318449210 + One electron energy = -1403.920442231620 + Coulomb energy = 631.916669929628 + Exchange-Corr. energy = -57.863130765543 + Nuclear repulsion energy = 447.581584618325 + + Numeric. integr. density = 70.000003090622 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.537302 -2.617647 0.092471 -0.006702 0.019355 0.012779 + 2 C 2.562476 -0.815711 0.152083 0.004656 0.008198 0.001976 + 3 C 2.046737 1.770387 0.010375 0.026084 0.006799 -0.007655 + 4 C -0.542193 2.662847 0.013868 -0.020075 -0.003455 0.001025 + 5 C -2.508389 0.882547 -0.129853 0.011823 0.001351 -0.002329 + 6 C -1.967963 -1.715574 -0.160283 0.012918 0.007331 -0.001868 + 7 H 4.533735 -1.489000 0.286321 0.004366 -0.001137 0.002246 + 8 H 3.602212 3.107759 -0.001686 -0.006200 -0.005984 -0.002121 + 9 H -4.521645 1.484556 -0.233477 -0.012136 -0.000395 -0.000959 + 10 H -3.602135 -3.028448 -0.389175 -0.014324 -0.004119 -0.002586 + 11 C -1.118462 5.438803 0.184619 -0.034759 0.064114 0.010855 + 12 C 0.631341 7.150122 -0.101878 -0.065571 0.007864 0.013828 + 13 H -2.981763 5.875729 0.519018 0.064346 -0.017871 -0.011776 + 14 H 0.150382 9.063962 0.041282 0.002525 -0.046404 -0.001584 + 15 H 2.662611 6.580163 -0.531030 0.030204 -0.016283 -0.007051 + 16 C 1.035950 -5.472590 -0.212132 -0.023298 -0.051030 0.001789 + 17 C -0.678660 -7.229935 0.194420 0.015904 0.057469 -0.001292 + 18 H 2.946482 -5.986676 -0.941981 0.011360 -0.003040 -0.002912 + 19 H -0.209489 -9.226511 -0.348220 0.005014 -0.015159 -0.009163 + 20 H -2.558245 -7.015575 1.078729 -0.006135 -0.007606 0.006799 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 16.932190 + Kin. energy (a.u.): 28 0.017776 + Pot. energy (a.u.): 28 -382.285318 + Tot. energy (a.u.): 28 -382.267543 + Target temp. (K) : 28 298.00 + Current temp. (K) : 28 207.89 + Dipole (a.u.) : 28 -6.844032E-03 7.517135E-04 -3.079770E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 162.9 + Time prior to 1st pass: 162.9 + + + Total DFT energy = -382.286803767453 + One electron energy = -1403.770660197900 + Coulomb energy = 631.846706238892 + Exchange-Corr. energy = -57.861439918656 + Nuclear repulsion energy = 447.498590110210 + + Numeric. integr. density = 70.000003769462 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.533297 -2.610367 0.093083 -0.010236 0.025784 0.013543 + 2 C 2.562149 -0.819178 0.152476 0.004164 0.005455 0.000229 + 3 C 2.044376 1.769436 0.017322 0.020992 0.007371 -0.006097 + 4 C -0.539422 2.655231 0.011803 -0.017983 -0.011057 -0.000259 + 5 C -2.505638 0.885668 -0.131900 0.013440 0.006141 -0.001430 + 6 C -1.965074 -1.715934 -0.164168 0.015675 0.004578 -0.001497 + 7 H 4.530139 -1.497559 0.314664 0.004495 -0.001451 0.003217 + 8 H 3.604557 3.109132 -0.018132 -0.004299 -0.004665 -0.002945 + 9 H -4.519721 1.476242 -0.251909 -0.011835 -0.001424 -0.001461 + 10 H -3.596497 -3.028598 -0.400388 -0.013897 -0.003834 -0.002628 + 11 C -1.119541 5.441851 0.191451 -0.036774 0.064513 0.011755 + 12 C 0.632713 7.153716 -0.105185 -0.054218 -0.003711 0.012244 + 13 H -2.981699 5.887381 0.535207 0.062879 -0.017013 -0.011923 + 14 H 0.137248 9.087796 0.037033 -0.000476 -0.034542 -0.000846 + 15 H 2.644083 6.596399 -0.551911 0.024021 -0.014240 -0.006271 + 16 C 1.035661 -5.474363 -0.223422 -0.016205 -0.051066 -0.001851 + 17 C -0.678998 -7.234447 0.202809 0.012615 0.053212 -0.000686 + 18 H 2.935331 -5.997821 -0.950625 0.008489 -0.003116 -0.001113 + 19 H -0.199077 -9.221066 -0.353986 0.005666 -0.013477 -0.009548 + 20 H -2.548685 -7.026460 1.112951 -0.006513 -0.007458 0.007567 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 17.536911 + Kin. energy (a.u.): 29 0.019182 + Pot. energy (a.u.): 29 -382.286804 + Tot. energy (a.u.): 29 -382.267621 + Target temp. (K) : 29 298.00 + Current temp. (K) : 29 224.34 + Dipole (a.u.) : 29 -5.869104E-03 2.491634E-03 -3.247285E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 168.3 + Time prior to 1st pass: 168.3 + + + Total DFT energy = -382.289951003968 + One electron energy = -1403.560529864244 + Coulomb energy = 631.747318585137 + Exchange-Corr. energy = -57.858096827211 + Nuclear repulsion energy = 447.381357102350 + + Numeric. integr. density = 70.000002967309 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.529584 -2.603824 0.093309 -0.013527 0.031464 0.014271 + 2 C 2.561703 -0.822801 0.152862 0.004160 0.002711 -0.001418 + 3 C 2.041415 1.768275 0.024442 0.014553 0.007106 -0.004495 + 4 C -0.536138 2.647931 0.009745 -0.015339 -0.017742 -0.001510 + 5 C -2.503271 0.888614 -0.133906 0.013336 0.011260 -0.000638 + 6 C -1.962632 -1.716425 -0.168011 0.016778 0.000727 -0.001372 + 7 H 4.525014 -1.505625 0.341913 0.004113 -0.001610 0.004109 + 8 H 3.608364 3.112092 -0.033576 -0.001496 -0.002539 -0.003818 + 9 H -4.513771 1.468412 -0.269844 -0.010027 -0.002783 -0.001848 + 10 H -3.586132 -3.027444 -0.410707 -0.011899 -0.002455 -0.002438 + 11 C -1.119569 5.443057 0.197947 -0.026311 0.059792 0.010242 + 12 C 0.635634 7.157416 -0.108842 -0.036794 -0.020242 0.009141 + 13 H -3.003026 5.904821 0.555452 0.048159 -0.012855 -0.009525 + 14 H 0.124277 9.123382 0.033071 -0.004509 -0.017894 0.000152 + 15 H 2.617383 6.617478 -0.570659 0.013645 -0.010967 -0.004399 + 16 C 1.035835 -5.474677 -0.234660 -0.006820 -0.049365 -0.006160 + 17 C -0.679696 -7.240479 0.211219 0.007816 0.044977 0.000010 + 18 H 2.921292 -6.007906 -0.958890 0.004400 -0.002889 0.001063 + 19 H -0.190593 -9.211035 -0.356504 0.005711 -0.009464 -0.009215 + 20 H -2.536911 -7.034807 1.144597 -0.005947 -0.007233 0.007850 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 18.141632 + Kin. energy (a.u.): 30 0.022176 + Pot. energy (a.u.): 30 -382.289951 + Tot. energy (a.u.): 30 -382.267775 + Target temp. (K) : 30 298.00 + Current temp. (K) : 30 259.36 + Dipole (a.u.) : 30 -6.321309E-03 3.476272E-03 -3.403590E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 173.7 + Time prior to 1st pass: 173.7 + + + Total DFT energy = -382.292422958468 + One electron energy = -1403.313867772152 + Coulomb energy = 631.628581511093 + Exchange-Corr. energy = -57.853994237049 + Nuclear repulsion energy = 447.246857539640 + + Numeric. integr. density = 70.000000190608 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.526258 -2.598180 0.093127 -0.016473 0.036267 0.014950 + 2 C 2.561138 -0.826501 0.153288 0.004624 0.000053 -0.002930 + 3 C 2.038039 1.766910 0.031691 0.007411 0.006349 -0.002867 + 4 C -0.532415 2.641137 0.007730 -0.012235 -0.023414 -0.002708 + 5 C -2.501285 0.891237 -0.135894 0.011680 0.016386 0.000012 + 6 C -1.960670 -1.716937 -0.171814 0.016302 -0.003914 -0.001489 + 7 H 4.518490 -1.513143 0.367763 0.003248 -0.001620 0.004895 + 8 H 3.612680 3.115916 -0.047720 0.001706 -0.000025 -0.004741 + 9 H -4.504410 1.461529 -0.287151 -0.006907 -0.004372 -0.002095 + 10 H -3.571718 -3.025454 -0.420197 -0.008517 -0.000129 -0.002024 + 11 C -1.118846 5.442553 0.204151 -0.008862 0.051142 0.007197 + 12 C 0.639606 7.161695 -0.112760 -0.015050 -0.037344 0.004844 + 13 H -3.040737 5.926635 0.578937 0.025616 -0.006539 -0.005437 + 14 H 0.112839 9.165055 0.029057 -0.008575 -0.000523 0.001115 + 15 H 2.586041 6.642289 -0.587911 -0.000104 -0.006763 -0.001498 + 16 C 1.036204 -5.473581 -0.245721 0.003872 -0.046129 -0.010825 + 17 C -0.680618 -7.247797 0.219627 0.001908 0.033480 0.000789 + 18 H 2.905757 -6.017009 -0.967516 -0.000311 -0.002477 0.003388 + 19 H -0.184051 -9.197785 -0.355887 0.005168 -0.003490 -0.008204 + 20 H -2.523113 -7.040694 1.173574 -0.004501 -0.006939 0.007627 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 18.746354 + Kin. energy (a.u.): 31 0.024540 + Pot. energy (a.u.): 31 -382.292423 + Tot. energy (a.u.): 31 -382.267883 + Target temp. (K) : 31 298.00 + Current temp. (K) : 31 287.00 + Dipole (a.u.) : 31 -7.235171E-03 2.932912E-03 -3.558706E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 179.1 + Time prior to 1st pass: 179.1 + + + Total DFT energy = -382.292511876555 + One electron energy = -1403.053622167942 + Coulomb energy = 631.500648166800 + Exchange-Corr. energy = -57.849925726959 + Nuclear repulsion energy = 447.110387851546 + + Numeric. integr. density = 69.999996013451 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.523402 -2.593572 0.092517 -0.018969 0.040084 0.015567 + 2 C 2.560440 -0.830203 0.153798 0.005462 -0.002415 -0.004279 + 3 C 2.034451 1.765364 0.039021 0.000264 0.005462 -0.001253 + 4 C -0.528343 2.635013 0.005793 -0.008766 -0.028044 -0.003839 + 5 C -2.499633 0.893393 -0.137882 0.008850 0.021173 0.000509 + 6 C -1.959174 -1.717337 -0.175575 0.014527 -0.008904 -0.001810 + 7 H 4.510861 -1.520110 0.391948 0.001984 -0.001504 0.005561 + 8 H 3.616416 3.119749 -0.060252 0.004768 0.002428 -0.005681 + 9 H -4.492699 1.456133 -0.303744 -0.002871 -0.006047 -0.002203 + 10 H -3.554407 -3.023421 -0.428999 -0.004133 0.002851 -0.001430 + 11 C -1.117869 5.440589 0.210149 0.008989 0.040234 0.003839 + 12 C 0.644008 7.167040 -0.116817 0.008517 -0.051497 -0.000149 + 13 H -3.087162 5.950673 0.604272 0.001787 0.000398 -0.000851 + 14 H 0.104319 9.206906 0.024664 -0.011895 0.014566 0.001842 + 15 H 2.554734 6.669400 -0.604653 -0.015463 -0.002156 0.002109 + 16 C 1.036462 -5.471166 -0.256473 0.014651 -0.041551 -0.015435 + 17 C -0.681594 -7.256071 0.228014 -0.004611 0.019775 0.001638 + 18 H 2.890327 -6.025269 -0.977296 -0.004875 -0.002063 0.005570 + 19 H -0.179268 -9.183347 -0.352479 0.004139 0.003791 -0.006653 + 20 H -2.507784 -7.044220 1.199955 -0.002356 -0.006581 0.006947 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 19.351075 + Kin. energy (a.u.): 32 0.024633 + Pot. energy (a.u.): 32 -382.292512 + Tot. energy (a.u.): 32 -382.267879 + Target temp. (K) : 32 298.00 + Current temp. (K) : 32 288.10 + Dipole (a.u.) : 32 -7.895457E-03 8.955879E-04 -3.726779E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 184.5 + Time prior to 1st pass: 184.5 + + + Total DFT energy = -382.290206571965 + One electron energy = -1402.791120267762 + Coulomb energy = 631.369326162340 + Exchange-Corr. energy = -57.846152123396 + Nuclear repulsion energy = 446.977739656853 + + Numeric. integr. density = 69.999992121330 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.521089 -2.590110 0.091463 -0.020922 0.042833 0.016105 + 2 C 2.559587 -0.833836 0.154431 0.006519 -0.004587 -0.005452 + 3 C 2.030855 1.763662 0.046388 -0.006250 0.004765 0.000286 + 4 C -0.524020 2.629690 0.003965 -0.005060 -0.031652 -0.004896 + 5 C -2.498234 0.894943 -0.139885 0.005421 0.025259 0.000872 + 6 C -1.958093 -1.717483 -0.179284 0.011946 -0.013660 -0.002252 + 7 H 4.502557 -1.526566 0.414241 0.000461 -0.001305 0.006103 + 8 H 3.618529 3.122755 -0.070852 0.007220 0.004437 -0.006592 + 9 H -4.480011 1.452795 -0.319589 0.001512 -0.007625 -0.002199 + 10 H -3.535691 -3.022357 -0.437314 0.000684 0.006045 -0.000736 + 11 C -1.117149 5.437475 0.216037 0.022790 0.028500 0.001089 + 12 C 0.648166 7.173857 -0.120869 0.030464 -0.060439 -0.005040 + 13 H -3.134195 5.974576 0.629897 -0.018790 0.006771 0.003315 + 14 H 0.099845 9.243802 0.019645 -0.014025 0.025757 0.002236 + 15 H 2.528688 6.697244 -0.622112 -0.029525 0.002079 0.005718 + 16 C 1.036302 -5.467565 -0.266784 0.024232 -0.035792 -0.019530 + 17 C -0.682439 -7.264910 0.236353 -0.011256 0.005243 0.002587 + 18 H 2.876555 -6.032827 -0.988970 -0.008456 -0.001873 0.007282 + 19 H -0.175893 -9.170198 -0.346807 0.002830 0.011404 -0.004824 + 20 H -2.491653 -7.045508 1.223973 0.000205 -0.006159 0.005928 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 19.955796 + Kin. energy (a.u.): 33 0.022426 + Pot. energy (a.u.): 33 -382.290207 + Tot. energy (a.u.): 33 -382.267780 + Target temp. (K) : 33 298.00 + Current temp. (K) : 33 262.28 + Dipole (a.u.) : 33 -7.681171E-03 -1.603407E-03 -3.917829E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 190.0 + Time prior to 1st pass: 190.0 + + + Total DFT energy = -382.286953478982 + One electron energy = -1402.524948372770 + Coulomb energy = 631.235296719495 + Exchange-Corr. energy = -57.842378701707 + Nuclear repulsion energy = 446.845076876000 + + Numeric. integr. density = 69.999989569364 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.519373 -2.587871 0.089949 -0.022262 0.044462 0.016543 + 2 C 2.558548 -0.837338 0.155219 0.007597 -0.006359 -0.006452 + 3 C 2.027438 1.761824 0.053746 -0.011614 0.004486 0.001690 + 4 C -0.519553 2.625271 0.002277 -0.001274 -0.034284 -0.005877 + 5 C -2.496989 0.895772 -0.141913 0.002108 0.028290 0.001150 + 6 C -1.957354 -1.717238 -0.182928 0.009221 -0.017489 -0.002701 + 7 H 4.494096 -1.532577 0.434459 -0.001139 -0.001080 0.006534 + 8 H 3.618186 3.124252 -0.079208 0.008711 0.005718 -0.007417 + 9 H -4.467838 1.452050 -0.334685 0.005547 -0.008902 -0.002141 + 10 H -3.517206 -3.023350 -0.445378 0.005219 0.008887 -0.000057 + 11 C -1.117080 5.433547 0.221894 0.030804 0.016901 -0.000616 + 12 C 0.651454 7.182401 -0.124777 0.046819 -0.062929 -0.008756 + 13 H -3.174836 5.996175 0.654393 -0.034146 0.011961 0.006598 + 14 H 0.100143 9.271935 0.013865 -0.014783 0.032431 0.002270 + 15 H 2.512686 6.724382 -0.641517 -0.038727 0.005090 0.008312 + 16 C 1.035449 -5.462940 -0.276537 0.031503 -0.028995 -0.022689 + 17 C -0.682962 -7.273899 0.244619 -0.017621 -0.008507 0.003717 + 18 H 2.865661 -6.039748 -1.003121 -0.010340 -0.002119 0.008235 + 19 H -0.173480 -9.160930 -0.339494 0.001546 0.018106 -0.003087 + 20 H -2.475592 -7.044700 1.245974 0.002830 -0.005666 0.004744 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 20.560517 + Kin. energy (a.u.): 34 0.019294 + Pot. energy (a.u.): 34 -382.286953 + Tot. energy (a.u.): 34 -382.267659 + Target temp. (K) : 34 298.00 + Current temp. (K) : 34 225.65 + Dipole (a.u.) : 34 -6.375530E-03 -3.179832E-03 -4.133972E-02 + + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + Caching 1-el integrals + Time after variat. SCF: 195.5 + Time prior to 1st pass: 195.5 + + + Total DFT energy = -382.284591471571 + One electron energy = -1402.248529759688 + Coulomb energy = 631.096971179520 + Exchange-Corr. energy = -57.838099935813 + Nuclear repulsion energy = 446.705067044410 + + Numeric. integr. density = 69.999988244642 + + Total iterative time = 3.1s + + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.518293 -2.586903 0.087962 -0.022936 0.044950 0.016863 + 2 C 2.557291 -0.840658 0.156192 0.008479 -0.007631 -0.007291 + 3 C 2.024353 1.759857 0.061056 -0.015464 0.004745 0.002906 + 4 C -0.515050 2.621832 0.000757 0.002429 -0.035999 -0.006781 + 5 C -2.495805 0.895793 -0.143973 -0.000353 0.029945 0.001411 + 6 C -1.956877 -1.716494 -0.186496 0.007060 -0.019677 -0.003019 + 7 H 4.486022 -1.538222 0.452453 -0.002618 -0.000894 0.006878 + 8 H 3.614880 3.123804 -0.085042 0.009030 0.006104 -0.008107 + 9 H -4.457552 1.454334 -0.349052 0.008531 -0.009670 -0.002108 + 10 H -3.500498 -3.027366 -0.453423 0.008728 0.010768 0.000474 + 11 C -1.117891 5.429136 0.227769 0.033018 0.006015 -0.001180 + 12 C 0.653405 7.192742 -0.128435 0.054429 -0.058527 -0.010291 + 13 H -3.203861 6.013705 0.676646 -0.043951 0.015755 0.008850 + 14 H 0.105470 9.289035 0.007312 -0.014136 0.034457 0.001951 + 15 H 2.509859 6.749788 -0.663749 -0.040254 0.006298 0.008929 + 16 C 1.033696 -5.457488 -0.285642 0.035764 -0.021332 -0.024624 + 17 C -0.682981 -7.282645 0.252778 -0.023399 -0.019885 0.005127 + 18 H 2.858283 -6.045948 -1.020075 -0.010133 -0.002931 0.008254 + 19 H -0.171594 -9.157821 -0.331132 0.000638 0.022597 -0.001850 + 20 H -2.460494 -7.041964 1.266362 0.005136 -0.005088 0.003608 + + + + QMD Run Information + ------------------- + Time elapsed (fs) : 21.165238 + Kin. energy (a.u.): 35 0.017004 + Pot. energy (a.u.): 35 -382.284591 + Tot. energy (a.u.): 35 -382.267587 + Target temp. (K) : 35 298.00 + Current temp. (K) : 35 198.87 + Dipole (a.u.) : 35 -4.183163E-03 -2.816701E-03 -4.367229E-02 + + + + + NWChem Input Module + ------------------- + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 189.3s wall: 200.9s diff --git a/data/NWChem/basicNWChem7.0/dvb_dispersion_bp86_d3zero.in b/data/NWChem/basicNWChem7.0/dvb_dispersion_bp86_d3zero.in new file mode 100644 index 000000000..45deb44f8 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_dispersion_bp86_d3zero.in @@ -0,0 +1,42 @@ +geometry units angstrom +C 0.27867948 -1.36683162 0.00000000 +C 1.32303041 -0.44173575 0.00000000 +C 1.04434506 0.92484978 0.00000000 +C -0.27867948 1.36683162 0.00000000 +C -1.32303041 0.44173575 0.00000000 +C -1.04434506 -0.92484978 0.00000000 +H 2.36595443 -0.79037726 0.00000000 +H 1.86746094 1.65407997 0.00000000 +H -2.36595443 0.79037726 0.00000000 +H -1.86746094 -1.65407997 0.00000000 +C -0.58659169 2.87589931 0.00000000 +C 0.36350188 3.80076420 0.00000000 +H -1.65647768 3.12394312 0.00000000 +H 0.14429560 4.87693235 0.00000000 +H 1.43338788 3.55272039 0.00000000 +C 0.58659169 -2.87589931 0.00000000 +C -0.36350188 -3.80076420 0.00000000 +H 1.65647768 -3.12394312 0.00000000 +H -0.14429560 -4.87693235 0.00000000 +H -1.43338788 -3.55272039 0.00000000 +end + +basis + * library sto-3g +end + +dft + xc becke88 perdew86 + direct + print "final vectors" "final vectors analysis" "ao overlap" + disp vdw 3 +end + +property + mulliken + dipole + quadrupole + octupole +end + +task dft property diff --git a/data/NWChem/basicNWChem7.0/dvb_dispersion_bp86_d3zero.out b/data/NWChem/basicNWChem7.0/dvb_dispersion_bp86_d3zero.out new file mode 100644 index 000000000..4ec019a53 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_dispersion_bp86_d3zero.out @@ -0,0 +1,3479 @@ + argument 1 = dvb_dispersion_bp86_d3zero.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:21:00 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_dispersion_bp86_d3zero.in + prefix = dvb_dispersion_bp86_d3zero. + data base = ./dvb_dispersion_bp86_d3zero.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.27053273 -1.36846738 0.00000000 + 2 C 6.0000 1.32037565 -0.44960880 0.00000000 + 3 C 6.0000 1.04983558 0.91861252 0.00000000 + 4 C 6.0000 -0.27053273 1.36846738 0.00000000 + 5 C 6.0000 -1.32037565 0.44960880 0.00000000 + 6 C 6.0000 -1.04983558 -0.91861252 0.00000000 + 7 H 1.0000 2.36120442 -0.80445651 0.00000000 + 8 H 1.0000 1.87728066 1.64292672 0.00000000 + 9 H 1.0000 -2.36120442 0.80445651 0.00000000 + 10 H 1.0000 -1.87728066 -1.64292672 0.00000000 + 11 C 6.0000 -0.56945042 2.87934244 0.00000000 + 12 C 6.0000 0.38613543 3.79853150 0.00000000 + 13 H 1.0000 -1.63783991 3.13375483 0.00000000 + 14 H 1.0000 0.17334345 4.87598630 0.00000000 + 15 H 1.0000 1.45452493 3.54411910 0.00000000 + 16 C 6.0000 0.56945042 -2.87934244 0.00000000 + 17 C 6.0000 -0.38613543 -3.79853150 0.00000000 + 18 H 1.0000 1.63783991 -3.13375483 0.00000000 + 19 H 1.0000 -0.17334345 -4.87598630 0.00000000 + 20 H 1.0000 -1.45452493 -3.54411910 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 450.0061706802 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 2 3 7 8 11 12 13 14 15 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.39516 + 2 Stretch 1 6 1.39490 + 3 Stretch 1 16 1.54016 + 4 Stretch 2 3 1.39471 + 5 Stretch 2 7 1.09966 + 6 Stretch 3 4 1.39490 + 7 Stretch 3 8 1.09968 + 8 Stretch 4 5 1.39516 + 9 Stretch 4 11 1.54016 + 10 Stretch 5 6 1.39471 + 11 Stretch 5 9 1.09966 + 12 Stretch 6 10 1.09968 + 13 Stretch 11 12 1.32592 + 14 Stretch 11 13 1.09826 + 15 Stretch 12 14 1.09827 + 16 Stretch 12 15 1.09826 + 17 Stretch 16 17 1.32592 + 18 Stretch 16 18 1.09826 + 19 Stretch 17 19 1.09827 + 20 Stretch 17 20 1.09826 + 21 Bend 1 2 3 120.00864 + 22 Bend 1 2 7 119.98079 + 23 Bend 1 6 5 119.99907 + 24 Bend 1 6 10 119.98814 + 25 Bend 1 16 17 122.69669 + 26 Bend 1 16 18 114.58533 + 27 Bend 2 1 6 119.99229 + 28 Bend 2 1 16 120.00242 + 29 Bend 2 3 4 119.99907 + 30 Bend 2 3 8 120.01279 + 31 Bend 3 2 7 120.01057 + 32 Bend 3 4 5 119.99229 + 33 Bend 3 4 11 120.00529 + 34 Bend 4 3 8 119.98814 + 35 Bend 4 5 6 120.00864 + 36 Bend 4 5 9 119.98079 + 37 Bend 4 11 12 122.69669 + 38 Bend 4 11 13 114.58533 + 39 Bend 5 4 11 120.00242 + 40 Bend 5 6 10 120.01279 + 41 Bend 6 1 16 120.00529 + 42 Bend 6 5 9 120.01057 + 43 Bend 11 12 14 122.71594 + 44 Bend 11 12 15 122.71798 + 45 Bend 12 11 13 122.71798 + 46 Bend 14 12 15 114.56608 + 47 Bend 16 17 19 122.71594 + 48 Bend 16 17 20 122.71798 + 49 Bend 17 16 18 122.71798 + 50 Bend 19 17 20 114.56608 + 51 Torsion 1 2 3 4 0.00000 + 52 Torsion 1 2 3 8 180.00000 + 53 Torsion 1 6 5 4 0.00000 + 54 Torsion 1 6 5 9 180.00000 + 55 Torsion 1 16 17 19 180.00000 + 56 Torsion 1 16 17 20 0.00000 + 57 Torsion 2 1 6 5 0.00000 + 58 Torsion 2 1 6 10 180.00000 + 59 Torsion 2 1 16 17 180.00000 + 60 Torsion 2 1 16 18 0.00000 + 61 Torsion 2 3 4 5 0.00000 + 62 Torsion 2 3 4 11 180.00000 + 63 Torsion 3 2 1 6 0.00000 + 64 Torsion 3 2 1 16 180.00000 + 65 Torsion 3 4 5 6 0.00000 + 66 Torsion 3 4 5 9 180.00000 + 67 Torsion 3 4 11 12 0.00000 + 68 Torsion 3 4 11 13 180.00000 + 69 Torsion 4 3 2 7 180.00000 + 70 Torsion 4 5 6 10 180.00000 + 71 Torsion 4 11 12 14 180.00000 + 72 Torsion 4 11 12 15 0.00000 + 73 Torsion 5 4 3 8 180.00000 + 74 Torsion 5 4 11 12 180.00000 + 75 Torsion 5 4 11 13 0.00000 + 76 Torsion 5 6 1 16 180.00000 + 77 Torsion 6 1 2 7 180.00000 + 78 Torsion 6 1 16 17 0.00000 + 79 Torsion 6 1 16 18 180.00000 + 80 Torsion 6 5 4 11 180.00000 + 81 Torsion 7 2 1 16 0.00000 + 82 Torsion 7 2 3 8 0.00000 + 83 Torsion 8 3 4 11 0.00000 + 84 Torsion 9 5 4 11 0.00000 + 85 Torsion 9 5 6 10 0.00000 + 86 Torsion 10 6 1 16 0.00000 + 87 Torsion 13 11 12 14 0.00000 + 88 Torsion 13 11 12 15 180.00000 + 89 Torsion 18 16 17 19 0.00000 + 90 Torsion 18 16 17 20 180.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.27053273 -1.36846738 0.00000000 + C 1.32037565 -0.44960880 0.00000000 + C 1.04983558 0.91861252 0.00000000 + C -0.27053273 1.36846738 0.00000000 + C -1.32037565 0.44960880 0.00000000 + C -1.04983558 -0.91861252 0.00000000 + H 2.36120442 -0.80445651 0.00000000 + H 1.87728066 1.64292672 0.00000000 + H -2.36120442 0.80445651 0.00000000 + H -1.87728066 -1.64292672 0.00000000 + C -0.56945042 2.87934244 0.00000000 + C 0.38613543 3.79853150 0.00000000 + H -1.63783991 3.13375483 0.00000000 + H 0.17334345 4.87598630 0.00000000 + H 1.45452493 3.54411910 0.00000000 + C 0.56945042 -2.87934244 0.00000000 + C -0.38613543 -3.79853150 0.00000000 + H 1.63783991 -3.13375483 0.00000000 + H -0.17334345 -4.87598630 0.00000000 + H -1.45452493 -3.54411910 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 C | 1 C | 2.63647 | 1.39516 + 3 C | 2 C | 2.63562 | 1.39471 + 4 C | 3 C | 2.63598 | 1.39490 + 5 C | 4 C | 2.63647 | 1.39516 + 6 C | 1 C | 2.63598 | 1.39490 + 6 C | 5 C | 2.63562 | 1.39471 + 7 H | 2 C | 2.07805 | 1.09966 + 8 H | 3 C | 2.07809 | 1.09968 + 9 H | 5 C | 2.07805 | 1.09966 + 10 H | 6 C | 2.07809 | 1.09968 + 11 C | 4 C | 2.91048 | 1.54016 + 12 C | 11 C | 2.50562 | 1.32592 + 13 H | 11 C | 2.07542 | 1.09826 + 14 H | 12 C | 2.07542 | 1.09827 + 15 H | 12 C | 2.07542 | 1.09826 + 16 C | 1 C | 2.91048 | 1.54016 + 17 C | 16 C | 2.50562 | 1.32592 + 18 H | 16 C | 2.07542 | 1.09826 + 19 H | 17 C | 2.07542 | 1.09827 + 20 H | 17 C | 2.07542 | 1.09826 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 C | 1 C | 6 C | 119.99 + 2 C | 1 C | 16 C | 120.00 + 6 C | 1 C | 16 C | 120.01 + 1 C | 2 C | 3 C | 120.01 + 1 C | 2 C | 7 H | 119.98 + 3 C | 2 C | 7 H | 120.01 + 2 C | 3 C | 4 C | 120.00 + 2 C | 3 C | 8 H | 120.01 + 4 C | 3 C | 8 H | 119.99 + 3 C | 4 C | 5 C | 119.99 + 3 C | 4 C | 11 C | 120.01 + 5 C | 4 C | 11 C | 120.00 + 4 C | 5 C | 6 C | 120.01 + 4 C | 5 C | 9 H | 119.98 + 6 C | 5 C | 9 H | 120.01 + 1 C | 6 C | 5 C | 120.00 + 1 C | 6 C | 10 H | 119.99 + 5 C | 6 C | 10 H | 120.01 + 4 C | 11 C | 12 C | 122.70 + 4 C | 11 C | 13 H | 114.59 + 12 C | 11 C | 13 H | 122.72 + 11 C | 12 C | 14 H | 122.72 + 11 C | 12 C | 15 H | 122.72 + 14 H | 12 C | 15 H | 114.57 + 1 C | 16 C | 17 C | 122.70 + 1 C | 16 C | 18 H | 114.59 + 17 C | 16 C | 18 H | 122.72 + 16 C | 17 C | 19 H | 122.72 + 16 C | 17 C | 20 H | 122.72 + 19 H | 17 C | 20 H | 114.57 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + perdew86 is a nonlocal functional; adding perdew81 local functional. + NWChem Property Module + ---------------------- + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 70 13.0 590 + H 0.35 60 13.0 590 + Grid pruning is: on + Number of quadrature shells: 650 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s8 scale factor : 1.000000000000 + sr6 scale factor : 1.683000000000 + sr8 scale factor : 1.139000000000 + vdW contrib : 1.000000000000 + + + DFT-D3 Model + s8 scale factor : -0.014719930985 + sr6 scale factor : + + global array: Temp Over[1:60,1:60], handle: -989 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 1.00000 0.24836 -0.00000 -0.00000 0.00000 0.00000 + 2 0.24836 1.00000 -0.00000 0.00000 0.00000 0.03795 + 3 -0.00000 -0.00000 1.00000 -0.00000 0.00000 0.04734 + 4 -0.00000 0.00000 -0.00000 1.00000 0.00000 0.04144 + 5 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 + 6 0.00000 0.03795 0.04734 0.04144 0.00000 1.00000 + 7 0.03795 0.36707 0.29320 0.25662 0.00000 0.24836 + 8 -0.04734 -0.29320 -0.09256 -0.26910 0.00000 0.00000 + 9 -0.04144 -0.25662 -0.26910 -0.02063 0.00000 -0.00000 + 10 0.00000 0.00000 0.00000 0.00000 0.21490 0.00000 + 11 0.00000 0.00184 0.00137 0.00402 0.00000 0.00000 + 12 0.00184 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0.10189 + 50 -0.05323 -0.28521 0.00000 0.45179 -0.04556 -0.12414 + 51 -0.28521 -0.03108 0.00000 -0.10758 -0.12246 -0.04077 + 52 0.00000 0.00000 0.24327 0.00000 0.00000 0.00000 + 53 0.00000 -0.00000 0.00000 0.00578 0.06109 0.06109 + 54 -0.00000 0.00000 0.00000 0.10189 0.48601 0.48601 + 55 1.00000 0.00000 0.00000 0.12414 0.08998 -0.45179 + 56 0.00000 1.00000 0.00000 0.04077 -0.45562 0.10758 + 57 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 + 58 0.12414 0.04077 0.00000 1.00000 0.04831 0.01414 + 59 0.08998 -0.45562 0.00000 0.04831 1.00000 0.15221 + 60 -0.45179 0.10758 0.00000 0.01414 0.15221 1.00000 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.613357 + 1-e energy = -1409.505677 + 2-e energy = 579.886150 + HOMO = -0.047400 + LUMO = 0.177192 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 ag 8 bu 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Grid_pts file = ./dvb_dispersion_bp86_d3zero.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 36 Max. recs in file = 2708490 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.66 12661298 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.2780415475 -8.32D+02 1.48D-02 4.06D-01 0.8 + d= 0,ls=0.0,diis 2 -382.3165297462 -3.85D-02 1.03D-02 6.25D-02 1.1 + d= 0,ls=0.0,diis 3 -382.2953662162 2.12D-02 6.78D-03 1.92D-01 1.5 + d= 0,ls=0.0,diis 4 -382.3269700405 -3.16D-02 9.67D-04 3.29D-03 1.9 + d= 0,ls=0.0,diis 5 -382.3274952754 -5.25D-04 1.64D-04 1.18D-04 2.3 + Resetting Diis + d= 0,ls=0.0,diis 6 -382.3275130097 -1.77D-05 2.93D-05 1.22D-06 2.7 + d= 0,ls=0.0,diis 7 -382.3275129679 4.19D-08 2.56D-05 3.80D-07 3.0 + d= 0,ls=0.0,diis 8 -382.3275129944 -2.66D-08 1.51D-05 6.70D-07 3.4 + d= 0,ls=0.0,diis 9 -382.3275131040 -1.10D-07 1.88D-06 1.47D-08 3.8 + d= 0,ls=0.0,diis 10 -382.3275131068 -2.76D-09 4.07D-07 6.59D-10 4.2 + + + Total DFT energy = -382.327513106757 + One electron energy = -1408.765089993348 + Coulomb energy = 634.345142857263 + Exchange-Corr. energy = -57.899016719923 + Nuclear repulsion energy = 450.006170680237 + + Dispersion correction = -0.014719930985 + + Numeric. integr. density = 70.000000928624 + + Total iterative time = 4.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.743480D+00 Symmetry=bu + MO Center= -2.1D-11, 1.1D-10, 3.8D-33, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698405 1 C s 16 -0.698405 4 C s + 35 0.034997 11 C s 48 -0.034997 16 C s + 2 0.032950 1 C s 17 -0.032950 4 C s + + Vector 2 Occ=2.000000D+00 E=-9.743419D+00 Symmetry=ag + MO Center= 2.1D-11, -1.1D-10, 4.0D-26, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.698404 1 C s 16 0.698404 4 C s + 35 -0.035601 11 C s 48 -0.035601 16 C s + 2 0.032691 1 C s 17 0.032691 4 C s + 6 -0.025098 2 C s 21 -0.025098 5 C s + + Vector 3 Occ=2.000000D+00 E=-9.732220D+00 Symmetry=bu + MO Center= 3.8D-10, -1.9D-09, -4.4D-28, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.698552 11 C s 48 -0.698552 16 C s + 1 -0.034371 1 C s 16 0.034371 4 C s + 36 0.031540 11 C s 49 -0.031540 16 C s + 6 0.030876 2 C s 21 -0.030876 5 C s + + Vector 4 Occ=2.000000D+00 E=-9.732219D+00 Symmetry=ag + MO Center= -3.8D-10, 1.9D-09, 3.4D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.698559 11 C s 48 0.698559 16 C s + 1 0.035210 1 C s 16 0.035210 4 C s + 6 -0.033740 2 C s 21 -0.033740 5 C s + 36 0.031524 11 C s 49 0.031524 16 C s + + Vector 5 Occ=2.000000D+00 E=-9.731733D+00 Symmetry=bu + MO Center= -1.4D-13, -5.9D-13, 1.9D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.652368 2 C s 21 -0.652368 5 C s + 11 -0.249060 3 C s 26 0.249060 6 C s + 1 0.034508 1 C s 16 -0.034508 4 C s + 35 -0.033540 11 C s 48 0.033540 16 C s + 7 0.032590 2 C s 22 -0.032590 5 C s + + Vector 6 Occ=2.000000D+00 E=-9.731714D+00 Symmetry=ag + MO Center= 5.9D-13, 1.5D-12, -9.8D-35, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.642220 2 C s 21 0.642220 5 C s + 11 -0.276430 3 C s 26 -0.276430 6 C s + 7 0.032188 2 C s 22 0.032188 5 C s + 35 0.027222 11 C s 48 0.027222 16 C s + + Vector 7 Occ=2.000000D+00 E=-9.730548D+00 Symmetry=bu + MO Center= 5.4D-11, 3.6D-11, -3.4D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.653793 3 C s 26 -0.653793 6 C s + 6 0.251333 2 C s 21 -0.251333 5 C s + 12 0.027633 3 C s 27 -0.027633 6 C s + + Vector 8 Occ=2.000000D+00 E=-9.730434D+00 Symmetry=ag + MO Center= -5.4D-11, -3.6D-11, 8.6D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.642938 3 C s 26 0.642938 6 C s + 6 0.275992 2 C s 21 0.275992 5 C s + 1 0.033676 1 C s 16 0.033676 4 C s + 12 0.026709 3 C s 27 0.026709 6 C s + + Vector 9 Occ=2.000000D+00 E=-9.716193D+00 Symmetry=bu + MO Center= 2.6D-09, 2.6D-08, -1.1D-29, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.700250 12 C s 53 -0.700250 17 C s + 41 0.031974 12 C s 54 -0.031974 17 C s + + Vector 10 Occ=2.000000D+00 E=-9.716193D+00 Symmetry=ag + MO Center= -2.6D-09, -2.6D-08, -1.9D-18, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.700250 12 C s 53 0.700250 17 C s + 41 0.031974 12 C s 54 0.031974 17 C s + + Vector 11 Occ=2.000000D+00 E=-7.436950D-01 Symmetry=ag + MO Center= 3.2D-15, -1.9D-15, -1.4D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.270915 1 C s 17 0.270915 4 C s + 7 0.246863 2 C s 12 0.247959 3 C s + 22 0.246863 5 C s 27 0.247959 6 C s + 36 0.110745 11 C s 49 0.110745 16 C s + 1 -0.108336 1 C s 16 -0.108336 4 C s + + Vector 12 Occ=2.000000D+00 E=-6.838015D-01 Symmetry=bu + MO Center= -7.2D-16, 2.0D-14, 2.4D-26, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.289242 11 C s 49 0.289242 16 C s + 2 0.269065 1 C s 17 -0.269065 4 C s + 41 -0.214989 12 C s 54 0.214989 17 C s + 12 -0.128286 3 C s 27 0.128286 6 C s + 35 0.111107 11 C s 48 -0.111107 16 C s + + Vector 13 Occ=2.000000D+00 E=-6.513053D-01 Symmetry=ag + MO Center= -5.6D-15, -1.5D-14, 7.7D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.317136 11 C s 41 0.316143 12 C s + 49 0.317136 16 C s 54 0.316143 17 C s + 35 -0.120749 11 C s 40 -0.120915 12 C s + 48 -0.120749 16 C s 53 -0.120915 17 C s + 7 -0.111211 2 C s 22 -0.111211 5 C s + + Vector 14 Occ=2.000000D+00 E=-6.362160D-01 Symmetry=bu + MO Center= 5.2D-15, -4.8D-15, -2.6D-30, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.363750 2 C s 22 -0.363750 5 C s + 12 0.311733 3 C s 27 -0.311733 6 C s + 6 -0.136049 2 C s 21 0.136049 5 C s + 3 0.129648 1 C px 18 0.129648 4 C px + 11 -0.116758 3 C s 26 0.116758 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.039853D-01 Symmetry=bu + MO Center= 6.6D-17, 2.0D-15, -1.1D-25, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.293927 12 C s 54 -0.293927 17 C s + 2 0.276734 1 C s 17 -0.276734 4 C s + 12 -0.213576 3 C s 27 0.213576 6 C s + 36 0.148203 11 C s 49 -0.148203 16 C s + 38 0.120006 11 C py 51 0.120006 16 C py + + Vector 16 Occ=2.000000D+00 E=-5.265732D-01 Symmetry=ag + MO Center= -5.8D-16, 4.6D-16, 8.3D-33, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.259816 3 C s 27 0.259816 6 C s + 41 0.202164 12 C s 54 0.202164 17 C s + 2 -0.179498 1 C s 17 -0.179498 4 C s + 9 0.169302 2 C py 24 -0.169302 5 C py + 36 -0.166587 11 C s 49 -0.166587 16 C s + + Vector 17 Occ=2.000000D+00 E=-5.032438D-01 Symmetry=ag + MO Center= 7.8D-16, -6.9D-16, -2.6D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.319039 2 C s 22 0.319039 5 C s + 2 -0.193476 1 C s 17 -0.193476 4 C s + 14 -0.167977 3 C py 29 0.167977 6 C py + 3 0.165201 1 C px 18 -0.165201 4 C px + 31 0.159615 7 H s 33 0.159615 9 H s + + Vector 18 Occ=2.000000D+00 E=-4.763648D-01 Symmetry=bu + MO Center= -1.5D-15, 9.1D-16, 5.8D-24, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.310100 11 C s 49 -0.310100 16 C s + 41 -0.249428 12 C s 54 0.249428 17 C s + 45 0.178112 13 H s 58 -0.178112 18 H s + 47 -0.164050 15 H s 60 0.164050 20 H s + 7 0.142136 2 C s 22 -0.142136 5 C s + + Vector 19 Occ=2.000000D+00 E=-4.588016D-01 Symmetry=ag + MO Center= -1.0D-15, 3.3D-15, -2.7D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.198166 3 C px 28 -0.198166 6 C px + 8 0.188235 2 C px 23 -0.188235 5 C px + 36 0.177942 11 C s 49 0.177942 16 C s + 41 -0.174498 12 C s 54 -0.174498 17 C s + 12 0.171760 3 C s 27 0.171760 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.119756D-01 Symmetry=ag + MO Center= 3.3D-16, -1.5D-15, 7.7D-33, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.208213 12 C px 55 -0.208213 17 C px + 38 -0.183273 11 C py 51 0.183273 16 C py + 47 0.173988 15 H s 60 0.173988 20 H s + 9 -0.157957 2 C py 24 0.157957 5 C py + 45 -0.150136 13 H s 58 -0.150136 18 H s + + Vector 21 Occ=2.000000D+00 E=-3.896280D-01 Symmetry=bu + MO Center= 7.5D-16, -2.2D-14, 2.3D-20, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.237833 12 C py 56 0.237833 17 C py + 37 -0.217335 11 C px 50 -0.217335 16 C px + 9 0.200388 2 C py 24 0.200388 5 C py + 46 0.191458 14 H s 59 -0.191458 19 H s + 3 -0.146347 1 C px 18 -0.146347 4 C px + + Vector 22 Occ=2.000000D+00 E=-3.621640D-01 Symmetry=bu + MO Center= -1.8D-15, 3.6D-15, -6.4D-22, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.265310 8 H s 34 -0.265310 10 H s + 2 0.257219 1 C s 17 -0.257219 4 C s + 31 -0.240364 7 H s 33 0.240364 9 H s + 8 -0.218973 2 C px 23 -0.218973 5 C px + 13 0.200025 3 C px 28 0.200025 6 C px + + Vector 23 Occ=2.000000D+00 E=-3.523547D-01 Symmetry=bu + MO Center= 5.2D-15, 9.7D-16, 3.6D-21, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.246810 1 C px 18 0.246810 4 C px + 42 -0.238141 12 C px 55 -0.238141 17 C px + 13 -0.214397 3 C px 28 -0.214397 6 C px + 47 -0.200915 15 H s 60 0.200915 20 H s + 38 0.196970 11 C py 51 0.196970 16 C py + + Vector 24 Occ=2.000000D+00 E=-3.494113D-01 Symmetry=ag + MO Center= -3.3D-15, 4.3D-14, 1.6D-16, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.328039 12 C py 56 -0.328039 17 C py + 37 -0.281652 11 C px 50 0.281652 16 C px + 46 0.243785 14 H s 59 0.243785 19 H s + 45 0.172846 13 H s 58 0.172846 18 H s + 14 0.122694 3 C py 29 -0.122694 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.296561D-01 Symmetry=bu + MO Center= 8.0D-16, -2.4D-16, 4.4D-21, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.287958 2 C px 23 0.287958 5 C px + 14 0.233994 3 C py 29 0.233994 6 C py + 31 0.219799 7 H s 33 -0.219799 9 H s + 32 0.210331 8 H s 34 -0.210331 10 H s + 13 0.152112 3 C px 28 0.152112 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.118257D-01 Symmetry=bu + MO Center= -2.8D-15, -2.6D-14, 2.3D-33, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.240642 11 C px 50 0.240642 16 C px + 9 0.237490 2 C py 24 0.237490 5 C py + 43 -0.209431 12 C py 56 -0.209431 17 C py + 14 -0.202707 3 C py 29 -0.202707 6 C py + 45 -0.184373 13 H s 58 0.184373 18 H s + + Vector 27 Occ=2.000000D+00 E=-3.042013D-01 Symmetry=ag + MO Center= -7.9D-17, -7.2D-15, 4.4D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.286640 12 C px 55 -0.286640 17 C px + 47 0.274894 15 H s 60 0.274894 20 H s + 45 0.183499 13 H s 58 0.183499 18 H s + 37 -0.176880 11 C px 50 0.176880 16 C px + 46 -0.172823 14 H s 59 -0.172823 19 H s + + Vector 28 Occ=2.000000D+00 E=-2.885243D-01 Symmetry=au + MO Center= -2.2D-15, -9.1D-16, -1.1D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.338341 1 C pz 20 0.338341 4 C pz + 10 0.300001 2 C pz 15 0.300199 3 C pz + 25 0.300001 5 C pz 30 0.300199 6 C pz + 39 0.158353 11 C pz 52 0.158353 16 C pz + 44 0.083552 12 C pz 57 0.083552 17 C pz + + Vector 29 Occ=2.000000D+00 E=-2.636079D-01 Symmetry=bu + MO Center= 5.1D-16, 3.8D-15, 4.9D-32, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.277460 1 C py 19 0.277460 4 C py + 46 0.233507 14 H s 59 -0.233507 19 H s + 45 -0.227214 13 H s 58 0.227214 18 H s + 47 -0.223984 15 H s 60 0.223984 20 H s + 38 -0.207604 11 C py 51 -0.207604 16 C py + + Vector 30 Occ=2.000000D+00 E=-2.536258D-01 Symmetry=ag + MO Center= 1.3D-16, 1.1D-15, -1.1D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.286830 8 H s 34 0.286830 10 H s + 3 0.284957 1 C px 18 -0.284957 4 C px + 13 0.242185 3 C px 28 -0.242185 6 C px + 8 -0.240017 2 C px 23 0.240017 5 C px + 31 -0.189328 7 H s 33 -0.189328 9 H s + + Vector 31 Occ=2.000000D+00 E=-2.406812D-01 Symmetry=ag + MO Center= 1.2D-16, 4.1D-16, -6.2D-17, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.268294 11 C py 51 -0.268294 16 C py + 4 0.252654 1 C py 19 -0.252654 4 C py + 9 -0.220646 2 C py 24 0.220646 5 C py + 14 0.217239 3 C py 29 -0.217239 6 C py + 31 0.187703 7 H s 33 0.187703 9 H s + + Vector 32 Occ=2.000000D+00 E=-2.275910D-01 Symmetry=bg + MO Center= -5.7D-17, -7.0D-16, 4.8D-19, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.368393 11 C pz 52 0.368393 16 C pz + 5 0.354617 1 C pz 20 -0.354617 4 C pz + 44 -0.266796 12 C pz 57 0.266796 17 C pz + 15 -0.147099 3 C pz 30 0.147099 6 C pz + 10 0.134741 2 C pz 25 -0.134741 5 C pz + + Vector 33 Occ=2.000000D+00 E=-1.825056D-01 Symmetry=au + MO Center= -3.1D-15, -2.1D-15, -6.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.418889 11 C pz 44 0.420542 12 C pz + 52 0.418889 16 C pz 57 0.420542 17 C pz + 10 -0.169414 2 C pz 25 -0.169414 5 C pz + 15 -0.160557 3 C pz 30 -0.160557 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.689855D-01 Symmetry=bg + MO Center= 5.4D-15, 5.2D-16, -1.6D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.471249 2 C pz 25 -0.471249 5 C pz + 15 0.448460 3 C pz 30 -0.448460 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.342864D-01 Symmetry=bg + MO Center= 4.4D-16, 4.3D-15, -5.5D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.396439 12 C pz 57 -0.396439 17 C pz + 5 0.377823 1 C pz 20 -0.377823 4 C pz + 15 -0.242287 3 C pz 30 0.242287 6 C pz + 39 0.233901 11 C pz 52 -0.233901 16 C pz + 10 0.198475 2 C pz 25 -0.198475 5 C pz + + Vector 36 Occ=0.000000D+00 E= 1.821041D-02 Symmetry=au + MO Center= -4.3D-16, -3.3D-15, 3.4D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 -0.454815 12 C pz 57 -0.454815 17 C pz + 5 0.437285 1 C pz 20 0.437285 4 C pz + 15 -0.288660 3 C pz 30 -0.288660 6 C pz + 39 0.277646 11 C pz 52 0.277646 16 C pz + 10 -0.218463 2 C pz 25 -0.218463 5 C pz + + Vector 37 Occ=0.000000D+00 E= 5.623652D-02 Symmetry=au + MO Center= -2.2D-16, -4.0D-16, -7.5D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.588717 2 C pz 25 0.588717 5 C pz + 15 -0.548639 3 C pz 30 -0.548639 6 C pz + 5 -0.041414 1 C pz 20 -0.041414 4 C pz + + Vector 38 Occ=0.000000D+00 E= 7.692729D-02 Symmetry=bg + MO Center= -2.4D-16, 6.3D-15, -1.8D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.535677 11 C pz 52 -0.535677 16 C pz + 44 -0.531943 12 C pz 57 0.531943 17 C pz + 10 0.221756 2 C pz 25 -0.221756 5 C pz + 15 -0.212413 3 C pz 30 0.212413 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.389122D-01 Symmetry=au + MO Center= 2.9D-16, -4.7D-15, -4.4D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.518499 11 C pz 52 -0.518499 16 C pz + 5 0.502612 1 C pz 20 0.502612 4 C pz + 44 0.374740 12 C pz 57 0.374740 17 C pz + 15 -0.211870 3 C pz 30 -0.211870 6 C pz + 10 -0.179017 2 C pz 25 -0.179017 5 C pz + + Vector 40 Occ=0.000000D+00 E= 2.298124D-01 Symmetry=bg + MO Center= 3.4D-16, 9.6D-16, -3.5D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.549198 1 C pz 20 -0.549198 4 C pz + 10 -0.476197 2 C pz 15 0.478570 3 C pz + 25 0.476197 5 C pz 30 -0.478570 6 C pz + 39 0.263151 11 C pz 52 -0.263151 16 C pz + 44 -0.141662 12 C pz 57 0.141662 17 C pz + + Vector 41 Occ=0.000000D+00 E= 2.727972D-01 Symmetry=ag + MO Center= -1.4D-14, 3.2D-14, 2.1D-18, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.407803 7 H s 33 -0.407803 9 H s + 32 -0.405369 8 H s 34 -0.405369 10 H s + 2 0.403330 1 C s 17 0.403330 4 C s + 38 0.386679 11 C py 51 -0.386679 16 C py + 46 -0.339683 14 H s 59 -0.339683 19 H s + + Vector 42 Occ=0.000000D+00 E= 2.828099D-01 Symmetry=bu + MO Center= 1.4D-14, -3.4D-14, -9.2D-19, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.381264 15 H s 60 -0.381264 20 H s + 38 0.352845 11 C py 51 0.352845 16 C py + 2 -0.322417 1 C s 17 0.322417 4 C s + 45 -0.313384 13 H s 58 0.313384 18 H s + 42 -0.311583 12 C px 55 -0.311583 17 C px + + Vector 43 Occ=0.000000D+00 E= 3.166177D-01 Symmetry=bu + MO Center= 5.2D-15, 2.9D-14, 2.5D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.577553 11 C s 49 -0.577553 16 C s + 32 0.462447 8 H s 34 -0.462447 10 H s + 4 -0.431894 1 C py 19 -0.431894 4 C py + 14 -0.339714 3 C py 29 -0.339714 6 C py + 41 -0.333655 12 C s 54 0.333655 17 C s + + Vector 44 Occ=0.000000D+00 E= 3.220579D-01 Symmetry=ag + MO Center= -3.7D-15, -2.5D-14, 1.7D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.518794 13 H s 58 0.518794 18 H s + 47 -0.505927 15 H s 60 -0.505927 20 H s + 36 -0.330284 11 C s 42 0.331803 12 C px + 49 -0.330284 16 C s 55 -0.331803 17 C px + 32 -0.323628 8 H s 34 -0.323628 10 H s + + Vector 45 Occ=0.000000D+00 E= 3.619586D-01 Symmetry=bu + MO Center= -9.2D-15, -6.5D-14, 3.0D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.565871 3 C s 27 -0.565871 6 C s + 41 0.508335 12 C s 54 -0.508335 17 C s + 2 0.410320 1 C s 7 -0.408405 2 C s + 17 -0.410320 4 C s 22 0.408405 5 C s + 46 -0.405169 14 H s 59 0.405169 19 H s + + Vector 46 Occ=0.000000D+00 E= 3.649510D-01 Symmetry=ag + MO Center= -4.0D-15, 9.2D-14, -2.1D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.611135 12 C s 54 0.611135 17 C s + 12 0.534332 3 C s 27 0.534332 6 C s + 7 -0.459161 2 C s 22 -0.459161 5 C s + 46 -0.439018 14 H s 59 -0.439018 19 H s + 47 -0.385031 15 H s 60 -0.385031 20 H s + + Vector 47 Occ=0.000000D+00 E= 3.708950D-01 Symmetry=bu + MO Center= 1.5D-14, -2.2D-14, 1.3D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.658447 7 H s 33 -0.658447 9 H s + 7 -0.431947 2 C s 22 0.431947 5 C s + 45 0.383722 13 H s 58 -0.383722 18 H s + 8 -0.371093 2 C px 23 -0.371093 5 C px + 36 -0.343433 11 C s 49 0.343433 16 C s + + Vector 48 Occ=0.000000D+00 E= 3.927485D-01 Symmetry=ag + MO Center= -1.4D-15, -1.9D-15, 5.8D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.707695 1 C s 17 0.707695 4 C s + 36 -0.594830 11 C s 49 -0.594830 16 C s + 7 -0.587501 2 C s 22 -0.587501 5 C s + 31 0.416859 7 H s 33 0.416859 9 H s + 45 0.396851 13 H s 58 0.396851 18 H s + + Vector 49 Occ=0.000000D+00 E= 4.158433D-01 Symmetry=bu + MO Center= -5.4D-16, -4.9D-15, 2.1D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.726562 12 C s 54 -0.726562 17 C s + 32 0.503616 8 H s 34 -0.503616 10 H s + 47 -0.493507 15 H s 60 0.493507 20 H s + 46 -0.390506 14 H s 59 0.390506 19 H s + 36 -0.386000 11 C s 49 0.386000 16 C s + + Vector 50 Occ=0.000000D+00 E= 4.413291D-01 Symmetry=ag + MO Center= -2.8D-16, 2.4D-15, 4.7D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 -0.732063 3 C s 27 -0.732063 6 C s + 7 0.696752 2 C s 22 0.696752 5 C s + 46 -0.451818 14 H s 59 -0.451818 19 H s + 41 0.434368 12 C s 54 0.434368 17 C s + 32 0.369586 8 H s 34 0.369586 10 H s + + Vector 51 Occ=0.000000D+00 E= 4.827928D-01 Symmetry=ag + MO Center= 4.2D-16, -1.4D-15, -1.9D-17, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.652861 1 C s 17 0.652861 4 C s + 4 0.568227 1 C py 19 -0.568227 4 C py + 8 0.434991 2 C px 23 -0.434991 5 C px + 13 0.414546 3 C px 28 -0.414546 6 C px + 36 0.377803 11 C s 49 0.377803 16 C s + + Vector 52 Occ=0.000000D+00 E= 5.140784D-01 Symmetry=bu + MO Center= -1.3D-15, -1.1D-15, 5.7D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.685816 2 C s 22 -0.685816 5 C s + 3 -0.536658 1 C px 18 -0.536658 4 C px + 14 0.481069 3 C py 29 0.481069 6 C py + 43 -0.463521 12 C py 56 -0.463521 17 C py + 46 0.342149 14 H s 59 -0.342149 19 H s + + Vector 53 Occ=0.000000D+00 E= 5.298835D-01 Symmetry=ag + MO Center= 3.3D-16, 5.4D-16, 1.1D-17, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.603569 2 C px 23 -0.603569 5 C px + 14 -0.492805 3 C py 29 0.492805 6 C py + 32 0.465873 8 H s 34 0.465873 10 H s + 31 -0.453718 7 H s 33 -0.453718 9 H s + 13 -0.430911 3 C px 28 0.430911 6 C px + + Vector 54 Occ=0.000000D+00 E= 5.518005D-01 Symmetry=bu + MO Center= 7.5D-17, -3.4D-16, 1.4D-18, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.767672 2 C py 24 0.767672 5 C py + 12 -0.582608 3 C s 27 0.582608 6 C s + 2 0.529672 1 C s 17 -0.529672 4 C s + 13 -0.369915 3 C px 28 -0.369915 6 C px + 14 0.354480 3 C py 29 0.354480 6 C py + + Vector 55 Occ=0.000000D+00 E= 5.677046D-01 Symmetry=bu + MO Center= 1.9D-16, -1.1D-15, -1.8D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.600393 12 C px 55 0.600393 17 C px + 38 0.513037 11 C py 51 0.513037 16 C py + 2 -0.485470 1 C s 17 0.485470 4 C s + 47 -0.415085 15 H s 60 0.415085 20 H s + 12 -0.409680 3 C s 27 0.409680 6 C s + + Vector 56 Occ=0.000000D+00 E= 5.859088D-01 Symmetry=ag + MO Center= 2.1D-16, 1.1D-15, -1.4D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.459086 11 C px 50 -0.459086 16 C px + 4 0.450867 1 C py 19 -0.450867 4 C py + 43 0.450802 12 C py 56 -0.450802 17 C py + 47 0.422001 15 H s 60 0.422001 20 H s + 38 -0.370936 11 C py 51 0.370936 16 C py + + Vector 57 Occ=0.000000D+00 E= 6.323420D-01 Symmetry=ag + MO Center= 6.6D-16, -8.1D-15, 2.3D-18, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.543753 12 C px 55 -0.543753 17 C px + 38 0.521840 11 C py 51 -0.521840 16 C py + 14 -0.482010 3 C py 29 0.482010 6 C py + 9 -0.478990 2 C py 24 0.478990 5 C py + 36 0.478883 11 C s 49 0.478883 16 C s + + Vector 58 Occ=0.000000D+00 E= 6.813202D-01 Symmetry=bu + MO Center= -3.0D-16, 8.0D-15, 5.0D-19, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.666201 11 C px 50 0.666201 16 C px + 41 -0.558096 12 C s 54 0.558096 17 C s + 43 0.540206 12 C py 56 0.540206 17 C py + 36 0.506340 11 C s 49 -0.506340 16 C s + 3 -0.460450 1 C px 18 -0.460450 4 C px + + Vector 59 Occ=0.000000D+00 E= 7.418134D-01 Symmetry=ag + MO Center= -8.9D-16, -2.6D-15, 2.6D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.726299 1 C px 18 -0.726299 4 C px + 9 0.532223 2 C py 24 -0.532223 5 C py + 13 -0.468007 3 C px 28 0.468007 6 C px + 37 0.455262 11 C px 50 -0.455262 16 C px + 14 0.388560 3 C py 29 -0.388560 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.504626D-01 Symmetry=bu + MO Center= 2.2D-16, 1.4D-15, -2.5D-21, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.641013 1 C py 19 0.641013 4 C py + 8 0.618670 2 C px 23 0.618670 5 C px + 13 -0.511064 3 C px 28 -0.511064 6 C px + 2 0.471866 1 C s 17 -0.471866 4 C s + 7 -0.454052 2 C s 12 0.453268 3 C s + + Final MO vectors + ---------------- + + + global array: alpha evecs[1:60,1:60], handle: -995 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 0.69841 0.69840 -0.03437 0.03521 0.03451 0.01587 + 2 0.03295 0.03269 0.00326 -0.00333 -0.00816 -0.00304 + 3 -0.00029 -0.00021 0.00064 -0.00055 -0.00166 -0.00507 + 4 0.00147 0.00111 -0.00438 0.00430 -0.00336 -0.00207 + 5 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 6 -0.02479 -0.02510 0.03088 -0.03374 0.65237 0.64222 + 7 -0.00880 -0.00775 0.00177 -0.00171 0.03259 0.03219 + 8 0.00379 0.00359 -0.00027 0.00032 -0.00148 -0.00121 + 9 0.00275 0.00324 0.00010 0.00003 0.00217 0.00218 + 10 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + 11 0.02307 -0.02323 -0.01756 -0.00776 -0.24906 -0.27643 + 12 0.00874 -0.00765 -0.00124 -0.00017 -0.01808 -0.01914 + 13 -0.00455 0.00455 0.00017 0.00030 -0.00049 -0.00040 + 14 0.00109 -0.00164 0.00025 -0.00014 0.00473 0.00449 + 15 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + 16 -0.69841 0.69840 0.03437 0.03521 -0.03451 0.01587 + 17 -0.03295 0.03269 -0.00326 -0.00333 0.00816 -0.00304 + 18 -0.00029 0.00021 0.00064 0.00055 -0.00166 0.00507 + 19 0.00147 -0.00111 -0.00438 -0.00430 -0.00336 0.00207 + 20 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 21 0.02479 -0.02510 -0.03088 -0.03374 -0.65237 0.64222 + 22 0.00880 -0.00775 -0.00177 -0.00171 -0.03259 0.03219 + 23 0.00379 -0.00359 -0.00027 -0.00032 -0.00148 0.00121 + 24 0.00275 -0.00324 0.00010 -0.00003 0.00217 -0.00218 + 25 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 26 -0.02307 -0.02323 0.01756 -0.00776 0.24906 -0.27643 + 27 -0.00874 -0.00765 0.00124 -0.00017 0.01808 -0.01914 + 28 -0.00455 -0.00455 0.00017 -0.00030 -0.00049 0.00040 + 29 0.00109 0.00164 0.00025 0.00014 0.00473 -0.00449 + 30 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 31 0.00042 0.00027 -0.00028 0.00028 -0.00620 -0.00615 + 32 -0.00042 0.00027 0.00005 -0.00008 0.00254 0.00271 + 33 -0.00042 0.00027 0.00028 0.00028 0.00620 -0.00615 + 34 0.00042 0.00027 -0.00005 -0.00008 -0.00254 0.00271 + 35 0.03500 -0.03560 0.69855 0.69856 -0.03354 0.02722 + 36 0.00691 -0.00700 0.03154 0.03152 -0.00163 0.00121 + 37 0.00091 -0.00092 0.00112 0.00112 -0.00007 -0.00004 + 38 -0.00398 0.00403 0.00144 0.00145 -0.00011 0.00012 + 39 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + 40 -0.00020 0.00021 -0.01048 -0.01048 0.00116 -0.00048 + 41 -0.00061 0.00061 -0.00837 -0.00837 0.00053 -0.00033 + 42 0.00007 -0.00007 0.00356 0.00356 -0.00016 0.00017 + 43 0.00034 -0.00035 0.00338 0.00338 -0.00024 0.00016 + 44 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + 45 -0.00041 0.00043 -0.00665 -0.00665 0.00038 -0.00028 + 46 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x = -0.00000000 y = -0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2553.653898937769 0.000000000000 0.000000000000 + 0.000000000000 390.974194247583 0.000000000000 + 0.000000000000 0.000000000000 2944.628093185351 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.042971 -140.938758 -140.938758 244.834546 + 2 1 1 0 0.093275 -3.589294 -3.589294 7.271864 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.549739 -744.885544 -744.885544 1452.221348 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.566384 -21.783192 -21.783192 0.000000 + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000000 Z = 0.0000000 + + Dipole moment 0.0000000000 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0000000000 A.U. + + Dipole moment 0.0000000000 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0000000000 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------- + Quadrupole Moment + ----------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000000 Z = 0.0000000 + + < R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) + ( also called diamagnetic susceptibility ) + + Second moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -37.0429705134 0.0000000000 -37.0429705134 + YY -37.5497393712 0.0000000000 -37.5497393712 + ZZ -43.5663842684 0.0000000000 -43.5663842684 + XY 0.0932750375 0.0000000000 0.0932750375 + XZ -0.0000000000 0.0000000000 -0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Second moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -49.8194985161 0.0000000000 -49.8194985161 + YY -50.5010575274 0.0000000000 -50.5010575274 + ZZ -58.5929094328 0.0000000000 -58.5929094328 + XY 0.1254466239 0.0000000000 0.1254466239 + XZ -0.0000000000 0.0000000000 -0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 3.5150913064 0.0000000000 3.5150913064 + YY 2.7549380197 0.0000000000 2.7549380197 + ZZ -6.2700293261 0.0000000000 -6.2700293261 + XY 0.1399125562 0.0000000000 0.1399125562 + XZ -0.0000000000 0.0000000000 -0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 4.7274849640 0.0000000000 4.7274849640 + YY 3.7051464471 0.0000000000 3.7051464471 + ZZ -8.4326314110 0.0000000000 -8.4326314110 + XY 0.1881699359 0.0000000000 0.1881699359 + XZ -0.0000000000 0.0000000000 -0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 + + --------------- + Octupole Moment + --------------- + + Center of charge (in au) is the expansion point + X = -0.0000000 Y = 0.0000000 Z = 0.0000000 + + Third moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Third moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Octupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Octupole moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + 1 a.u. = 0.711688 10**(-34) esu*cm**3 + + + ---------------------------- + Mulliken population analysis + ---------------------------- + + Total S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 3.13631 2.86929 + 2 C 3.14707 2.93651 + 3 C 3.14555 2.93581 + 4 C 3.13631 2.86929 + 5 C 3.14707 2.93651 + 6 C 3.14555 2.93581 + 7 H 0.91641 0.00000 + 8 H 0.91574 0.00000 + 9 H 0.91641 0.00000 + 10 H 0.91574 0.00000 + 11 C 3.16511 2.91546 + 12 C 3.17022 2.99376 + 13 H 0.91654 0.00000 + 14 H 0.91701 0.00000 + 15 H 0.91921 0.00000 + 16 C 3.16511 2.91546 + 17 C 3.17022 2.99376 + 18 H 0.91654 0.00000 + 19 H 0.91701 0.00000 + 20 H 0.91921 0.00000 + + ----- Total gross population on atoms ---- + + 1 C 6.0 6.00560 + 2 C 6.0 6.08357 + 3 C 6.0 6.08136 + 4 C 6.0 6.00560 + 5 C 6.0 6.08357 + 6 C 6.0 6.08136 + 7 H 1.0 0.91641 + 8 H 1.0 0.91574 + 9 H 1.0 0.91641 + 10 H 1.0 0.91574 + 11 C 6.0 6.08057 + 12 C 6.0 6.16398 + 13 H 1.0 0.91654 + 14 H 1.0 0.91701 + 15 H 1.0 0.91921 + 16 C 6.0 6.08057 + 17 C 6.0 6.16398 + 18 H 1.0 0.91654 + 19 H 1.0 0.91701 + 20 H 1.0 0.91921 + + ----- Bond indices ----- + 1- 1 0.00000 1- 2 1.37816 1- 3 0.00284 1- 4 0.09399 1- 5 0.00290 1- 6 1.38178 1- 7 0.00412 1- 8 0.00767 + 2- 1 1.37816 2- 2 0.00000 2- 3 1.45193 2- 4 0.00290 2- 5 0.10317 2- 6 0.00334 2- 7 0.95721 2- 8 0.00351 + 3- 1 0.00284 3- 2 1.45193 3- 3 0.00000 3- 4 1.38178 3- 5 0.00334 3- 6 0.10916 3- 7 0.00364 3- 8 0.95108 + 4- 1 0.09399 4- 2 0.00290 4- 3 1.38178 4- 4 0.00000 4- 5 1.37816 4- 6 0.00284 4- 7 0.00780 4- 8 0.00401 + 5- 1 0.00290 5- 2 0.10317 5- 3 0.00334 5- 4 1.37816 5- 5 0.00000 5- 6 1.45193 5- 7 0.00026 5- 8 0.00796 + 6- 1 1.38178 6- 2 0.00334 6- 3 0.10916 6- 4 0.00284 6- 5 1.45193 6- 6 0.00000 6- 7 0.00810 6- 8 0.00026 + 7- 1 0.00412 7- 2 0.95721 7- 3 0.00364 7- 4 0.00780 7- 5 0.00026 7- 6 0.00810 7- 7 0.00000 7- 8 0.00332 + 8- 1 0.00767 8- 2 0.00351 8- 3 0.95108 8- 4 0.00401 8- 5 0.00796 8- 6 0.00026 8- 7 0.00332 8- 8 0.00000 + 9- 1 0.00780 9- 2 0.00026 9- 3 0.00810 9- 4 0.00412 9- 5 0.95721 9- 6 0.00364 9- 7 0.00011 9- 8 0.00132 + 10- 1 0.00401 10- 2 0.00796 10- 3 0.00026 10- 4 0.00767 10- 5 0.00351 10- 6 0.95108 10- 7 0.00132 10- 8 0.00010 + 11- 1 0.00032 11- 2 0.01105 11- 3 0.00474 11- 4 1.03609 11- 5 0.00560 11- 6 0.00928 11- 7 0.00125 11- 8 0.00448 + 12- 1 0.02317 12- 2 0.00064 12- 3 0.03685 12- 4 0.00374 12- 5 0.04081 12- 6 0.00075 12- 7 0.00004 12- 8 0.00066 + 13- 1 0.00004 13- 2 0.00078 13- 3 0.00523 13- 4 0.00645 13- 5 0.00150 13- 6 0.00004 13- 7 0.00033 13- 8 0.00025 + 14- 1 0.00005 14- 2 0.00000 14- 3 0.00083 14- 4 0.01359 14- 5 0.00091 14- 6 0.00035 14- 7 0.00004 14- 8 0.00020 + 15- 1 0.00001 15- 2 0.00019 15- 3 0.00048 15- 4 0.00645 15- 5 0.00029 15- 6 0.00006 15- 7 0.00002 15- 8 0.00648 + 16- 1 1.03609 16- 2 0.00560 16- 3 0.00928 16- 4 0.00032 16- 5 0.01105 16- 6 0.00474 16- 7 0.00376 16- 8 0.00128 + 17- 1 0.00374 17- 2 0.04081 17- 3 0.00075 17- 4 0.02317 17- 5 0.00064 17- 6 0.03685 17- 7 0.00014 17- 8 0.00016 + 18- 1 0.00645 18- 2 0.00150 18- 3 0.00004 18- 4 0.00004 18- 5 0.00078 18- 6 0.00523 18- 7 0.00141 18- 8 0.00002 + 19- 1 0.01359 19- 2 0.00091 19- 3 0.00035 19- 4 0.00005 19- 5 0.00000 19- 6 0.00083 19- 7 0.00012 19- 8 0.00010 + 20- 1 0.00645 20- 2 0.00029 20- 3 0.00006 20- 4 0.00001 20- 5 0.00019 20- 6 0.00048 20- 7 0.00003 20- 8 0.00004 + 1- 9 0.00780 1-10 0.00401 1-11 0.00032 1-12 0.02317 1-13 0.00004 1-14 0.00005 1-15 0.00001 1-16 1.03609 + 2- 9 0.00026 2-10 0.00796 2-11 0.01105 2-12 0.00064 2-13 0.00078 2-14 0.00000 2-15 0.00019 2-16 0.00560 + 3- 9 0.00810 3-10 0.00026 3-11 0.00474 3-12 0.03685 3-13 0.00523 3-14 0.00083 3-15 0.00048 3-16 0.00928 + 4- 9 0.00412 4-10 0.00767 4-11 1.03609 4-12 0.00374 4-13 0.00645 4-14 0.01359 4-15 0.00645 4-16 0.00032 + 5- 9 0.95721 5-10 0.00351 5-11 0.00560 5-12 0.04081 5-13 0.00150 5-14 0.00091 5-15 0.00029 5-16 0.01105 + 6- 9 0.00364 6-10 0.95108 6-11 0.00928 6-12 0.00075 6-13 0.00004 6-14 0.00035 6-15 0.00006 6-16 0.00474 + 7- 9 0.00011 7-10 0.00132 7-11 0.00125 7-12 0.00004 7-13 0.00033 7-14 0.00004 7-15 0.00002 7-16 0.00376 + 8- 9 0.00132 8-10 0.00010 8-11 0.00448 8-12 0.00066 8-13 0.00025 8-14 0.00020 8-15 0.00648 8-16 0.00128 + 9- 9 0.00000 9-10 0.00332 9-11 0.00376 9-12 0.00014 9-13 0.00141 9-14 0.00012 9-15 0.00003 9-16 0.00125 + 10- 9 0.00332 10-10 0.00000 10-11 0.00128 10-12 0.00016 10-13 0.00002 10-14 0.00010 10-15 0.00004 10-16 0.00448 + 11- 9 0.00376 11-10 0.00128 11-11 0.00000 11-12 1.92340 11-13 0.95571 11-14 0.00271 11-15 0.00301 11-16 0.00052 + 12- 9 0.00014 12-10 0.00016 12-11 1.92340 12-12 0.00000 12-13 0.00319 12-14 0.96462 12-15 0.95793 12-16 0.00006 + 13- 9 0.00141 13-10 0.00002 13-11 0.95571 13-12 0.00319 13-13 0.00000 13-14 0.00459 13-15 0.01349 13-16 0.00000 + 14- 9 0.00012 14-10 0.00010 14-11 0.00271 14-12 0.96462 14-13 0.00459 14-14 0.00000 14-15 0.00500 14-16 0.00000 + 15- 9 0.00003 15-10 0.00004 15-11 0.00301 15-12 0.95793 15-13 0.01349 15-14 0.00500 15-15 0.00000 15-16 0.00000 + 16- 9 0.00125 16-10 0.00448 16-11 0.00052 16-12 0.00006 16-13 0.00000 16-14 0.00000 16-15 0.00000 16-16 0.00000 + 17- 9 0.00004 17-10 0.00066 17-11 0.00006 17-12 0.00762 17-13 0.00000 17-14 0.00000 17-15 0.00000 17-16 1.92340 + 18- 9 0.00033 18-10 0.00025 18-11 0.00000 18-12 0.00000 18-13 0.00000 18-14 0.00000 18-15 0.00000 18-16 0.95571 + 19- 9 0.00004 19-10 0.00020 19-11 0.00000 19-12 0.00000 19-13 0.00000 19-14 0.00000 19-15 0.00000 19-16 0.00271 + 20- 9 0.00002 20-10 0.00648 20-11 0.00000 20-12 0.00000 20-13 0.00000 20-14 0.00000 20-15 0.00000 20-16 0.00301 + 1-17 0.00374 1-18 0.00645 1-19 0.01359 1-20 0.00645 + 2-17 0.04081 2-18 0.00150 2-19 0.00091 2-20 0.00029 + 3-17 0.00075 3-18 0.00004 3-19 0.00035 3-20 0.00006 + 4-17 0.02317 4-18 0.00004 4-19 0.00005 4-20 0.00001 + 5-17 0.00064 5-18 0.00078 5-19 0.00000 5-20 0.00019 + 6-17 0.03685 6-18 0.00523 6-19 0.00083 6-20 0.00048 + 7-17 0.00014 7-18 0.00141 7-19 0.00012 7-20 0.00003 + 8-17 0.00016 8-18 0.00002 8-19 0.00010 8-20 0.00004 + 9-17 0.00004 9-18 0.00033 9-19 0.00004 9-20 0.00002 + 10-17 0.00066 10-18 0.00025 10-19 0.00020 10-20 0.00648 + 11-17 0.00006 11-18 0.00000 11-19 0.00000 11-20 0.00000 + 12-17 0.00762 12-18 0.00000 12-19 0.00000 12-20 0.00000 + 13-17 0.00000 13-18 0.00000 13-19 0.00000 13-20 0.00000 + 14-17 0.00000 14-18 0.00000 14-19 0.00000 14-20 0.00000 + 15-17 0.00000 15-18 0.00000 15-19 0.00000 15-20 0.00000 + 16-17 1.92340 16-18 0.95571 16-19 0.00271 16-20 0.00301 + 17-17 0.00000 17-18 0.00319 17-19 0.96462 17-20 0.95793 + 18-17 0.00319 18-18 0.00000 18-19 0.00459 18-20 0.01349 + 19-17 0.96462 19-18 0.00459 19-19 0.00000 19-20 0.00500 + 20-17 0.95793 20-18 0.01349 20-19 0.00500 20-20 0.00000 + + Large bond indices + ------------------ + 1 C - 2 C 1.37816 + 1 C - 6 C 1.38178 + 1 C - 16 C 1.03609 + 2 C - 3 C 1.45193 + 2 C - 5 C 0.10317 + 2 C - 7 H 0.95721 + 3 C - 4 C 1.38178 + 3 C - 6 C 0.10916 + 3 C - 8 H 0.95108 + 4 C - 5 C 1.37816 + 4 C - 11 C 1.03609 + 5 C - 6 C 1.45193 + 5 C - 9 H 0.95721 + 6 C - 10 H 0.95108 + 11 C - 12 C 1.92340 + 11 C - 13 H 0.95571 + 12 C - 14 H 0.96462 + 12 C - 15 H 0.95793 + 16 C - 17 C 1.92340 + 16 C - 18 H 0.95571 + 17 C - 19 H 0.96462 + 17 C - 20 H 0.95793 + + Free electrons Valency + Number of Sum of + Bond indices - Bond indices + Valency Free electrons Bond indices =Mulliken charge = Net spin population + 1 C 3.97321 2.03239 3.97321 6.00560 -0.00000 + 2 C 3.97023 2.11335 3.97023 6.08357 0.00000 + 3 C 3.97074 2.11062 3.97074 6.08136 0.00000 + 4 C 3.97321 2.03239 3.97321 6.00560 -0.00000 + 5 C 3.97023 2.11335 3.97023 6.08357 -0.00000 + 6 C 3.97074 2.11062 3.97074 6.08136 0.00000 + 7 H 0.99301 -0.07660 0.99301 0.91641 0.00000 + 8 H 0.99290 -0.07716 0.99290 0.91574 -0.00000 + 9 H 0.99301 -0.07660 0.99301 0.91641 -0.00000 + 10 H 0.99290 -0.07716 0.99290 0.91574 -0.00000 + 11 C 3.96327 2.11730 3.96327 6.08057 -0.00000 + 12 C 3.96379 2.20019 3.96379 6.16398 -0.00000 + 13 H 0.99303 -0.07649 0.99303 0.91654 -0.00000 + 14 H 0.99311 -0.07610 0.99311 0.91701 -0.00000 + 15 H 0.99347 -0.07426 0.99347 0.91921 -0.00000 + 16 C 3.96327 2.11730 3.96327 6.08057 0.00000 + 17 C 3.96379 2.20019 3.96379 6.16398 -0.00000 + 18 H 0.99303 -0.07649 0.99303 0.91654 0.00000 + 19 H 0.99311 -0.07610 0.99311 0.91701 -0.00000 + 20 H 0.99347 -0.07426 0.99347 0.91921 -0.00000 + + Task times cpu: 4.2s wall: 4.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 731 731 3.74e+04 1838 2.69e+04 42 0 2156 +number of processes/call -2.41e+14 3.90e+13 8.11e+11 0.00e+00 0.00e+00 +bytes total: 1.44e+07 2.94e+06 6.50e+06 2.00e+02 0.00e+00 1.72e+04 +bytes remote: 1.00e+07 1.29e+06 4.80e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 288736 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 21 57 + current total bytes 0 0 + maximum total bytes 3567224 22516376 + maximum total K-bytes 3568 22517 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 4.2s wall: 4.4s diff --git a/data/NWChem/basicNWChem7.0/dvb_gopt_hf.in b/data/NWChem/basicNWChem7.0/dvb_gopt_hf.in new file mode 100644 index 000000000..40c988abd --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_gopt_hf.in @@ -0,0 +1,30 @@ + start dvb + title "Divinylbenzene in STO-3G basis set" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 + end + basis + * library sto-3g + end + task scf optimize + diff --git a/data/NWChem/basicNWChem7.0/dvb_gopt_hf.out b/data/NWChem/basicNWChem7.0/dvb_gopt_hf.out new file mode 100644 index 000000000..15fa323c4 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_gopt_hf.out @@ -0,0 +1,6016 @@ + argument 1 = dvb_gopt_hf.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:21:05 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_gopt_hf.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + Divinylbenzene in STO-3G basis set + + + no constraints, skipping 0.000000000000000E+000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 1.0D-07 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + + Variables with the same non-blank name are constrained to be equal + + + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -376.44825176 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507880 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7024515658 7.56D-01 1.81D-01 0.4 + 2 -379.7670218883 1.53D-01 4.40D-02 0.4 + 3 -379.7689554257 6.43D-03 2.31D-03 0.5 + 4 -379.7689624910 3.37D-05 9.25D-06 0.6 + + + Final RHF results + ------------------ + + Total SCF energy = -379.768962491014 + One-electron energy = -1400.222183962420 + Two-electron energy = 574.516209303959 + Nuclear repulsion energy = 445.937012167446 + + Time for solution = 0.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 ag 44 bu 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0406 + 2 -11.0405 + 3 -11.0316 + 4 -11.0316 + 5 -11.0290 + 6 -11.0288 + 7 -11.0286 + 8 -11.0286 + 9 -11.0175 + 10 -11.0175 + 11 -1.0903 + 12 -1.0203 + 13 -0.9749 + 14 -0.9503 + 15 -0.9096 + 16 -0.7999 + 17 -0.7628 + 18 -0.7276 + 19 -0.6968 + 20 -0.6281 + 21 -0.6057 + 22 -0.5729 + 23 -0.5536 + 24 -0.5532 + 25 -0.5254 + 26 -0.4967 + 27 -0.4925 + 28 -0.4637 + 29 -0.4464 + 30 -0.4217 + 31 -0.4156 + 32 -0.3770 + 33 -0.3151 + 34 -0.2784 + 35 -0.2222 + 36 0.1990 + 37 0.2685 + 38 0.3088 + 39 0.3971 + 40 0.5218 + 41 0.5650 + 42 0.5756 + 43 0.6216 + 44 0.6258 + 45 0.6582 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 11 Occ=2.000000D+00 E=-1.090299D+00 Symmetry=ag + MO Center= -3.7D-17, 3.0D-17, 1.2D-34, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.275368 1 C s 7 0.275368 2 C s + 12 0.247273 3 C s 17 0.247273 4 C s + 22 0.247126 5 C s 27 0.247126 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.020254D+00 Symmetry=bu + MO Center= 2.3D-16, 9.2D-15, -1.9D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.298699 11 C s 41 -0.298699 12 C s + 2 -0.270806 1 C s 7 0.270806 2 C s + 48 0.213652 15 C s 53 -0.213652 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.749254D-01 Symmetry=ag + MO Center= -4.1D-16, -8.2D-15, 4.4D-34, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314473 11 C s 41 0.314473 12 C s + 48 0.310076 15 C s 53 0.310076 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.503033D-01 Symmetry=bu + MO Center= 8.0D-16, -1.5D-16, 1.1D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.357133 3 C s 17 -0.357133 4 C s + 22 0.325008 5 C s 27 -0.325008 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.096345D-01 Symmetry=bu + MO Center= -2.3D-17, 1.1D-15, 8.3D-19, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.292220 15 C s 53 -0.292220 16 C s + 2 0.279079 1 C s 7 -0.279079 2 C s + 22 -0.200698 5 C s 27 0.200698 6 C s + + Vector 16 Occ=2.000000D+00 E=-7.998830D-01 Symmetry=ag + MO Center= -5.6D-17, -7.8D-16, 8.0D-34, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.239926 15 C s 53 0.239926 16 C s + 22 0.229429 5 C s 27 0.229429 6 C s + 2 -0.212930 1 C s 7 -0.212930 2 C s + 14 -0.159170 3 C py 19 0.159170 4 C py + 36 -0.159504 11 C s 41 -0.159504 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.628268D-01 Symmetry=ag + MO Center= -2.2D-16, -3.6D-16, 4.7D-18, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.324855 3 C s 17 0.324855 4 C s + 3 0.189935 1 C px 8 -0.189935 2 C px + 22 -0.180804 5 C s 27 -0.180804 6 C s + 31 0.173636 7 H s 32 0.173636 8 H s + 24 0.169743 5 C py 29 -0.169743 6 C py + + Vector 18 Occ=2.000000D+00 E=-7.276317D-01 Symmetry=bu + MO Center= -2.0D-17, 1.8D-18, -1.4D-31, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.297522 11 C s 41 -0.297522 12 C s + 48 -0.248206 15 C s 53 0.248206 16 C s + 45 0.174840 13 H s 46 -0.174840 14 H s + 57 -0.163892 17 H s 58 0.163892 18 H s + + Vector 19 Occ=2.000000D+00 E=-6.967772D-01 Symmetry=ag + MO Center= 1.6D-15, 5.4D-16, 2.7D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.194626 5 C px 28 -0.194626 6 C px + 36 0.187351 11 C s 41 0.187351 12 C s + 13 0.174310 3 C px 18 -0.174310 4 C px + 2 -0.170808 1 C s 7 -0.170808 2 C s + 33 0.168856 9 H s 34 0.168856 10 H s + + Vector 20 Occ=2.000000D+00 E=-6.280522D-01 Symmetry=ag + MO Center= -1.1D-16, -2.8D-16, -8.5D-33, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.204700 15 C px 54 -0.204700 16 C px + 38 0.183205 11 C py 43 -0.183205 12 C py + 57 0.178852 17 H s 58 0.178852 18 H s + 45 -0.152733 13 H s 46 -0.152733 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.056780D-01 Symmetry=bu + MO Center= -6.3D-17, -1.5D-16, -3.0D-33, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.215048 11 C px 42 0.215048 12 C px + 50 0.201798 15 C py 55 0.201798 16 C py + 14 0.181913 3 C py 19 0.181913 4 C py + 59 -0.179094 19 H s 60 0.179094 20 H s + 45 -0.165299 13 H s 46 0.165299 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.729426D-01 Symmetry=bu + MO Center= -1.4D-16, -8.8D-16, 2.6D-18, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.234899 9 H s 34 -0.234899 10 H s + 31 -0.225759 7 H s 32 0.225759 8 H s + 2 0.223491 1 C s 7 -0.223491 2 C s + 13 -0.220802 3 C px 18 -0.220802 4 C px + 24 -0.179464 5 C py 29 -0.179464 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.536035D-01 Symmetry=bu + MO Center= -5.0D-16, -4.5D-16, -1.4D-33, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.252837 15 C px 54 0.252837 16 C px + 23 0.248952 5 C px 28 0.248952 6 C px + 3 -0.221990 1 C px 8 -0.221990 2 C px + 57 0.222772 17 H s 58 -0.222772 18 H s + 38 0.178895 11 C py 43 0.178895 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.531658D-01 Symmetry=ag + MO Center= -1.8D-16, -6.1D-16, 2.0D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.336239 15 C py 55 -0.336239 16 C py + 59 -0.268357 19 H s 60 -0.268357 20 H s + 37 0.248998 11 C px 42 -0.248998 12 C px + 45 -0.151363 13 H s 46 -0.151363 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.253606D-01 Symmetry=bu + MO Center= 4.5D-17, -7.5D-17, 1.9D-18, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299404 3 C px 18 0.299404 4 C px + 31 0.258504 7 H s 32 -0.258504 8 H s + 24 -0.232845 5 C py 29 -0.232845 6 C py + 33 0.223596 9 H s 34 -0.223596 10 H s + 23 0.179046 5 C px 28 0.179046 6 C px + + Vector 26 Occ=2.000000D+00 E=-4.966990D-01 Symmetry=bu + MO Center= -1.3D-16, 1.4D-15, 6.4D-19, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.238942 15 C py 55 -0.238942 16 C py + 14 0.222972 3 C py 19 0.222972 4 C py + 37 -0.201999 11 C px 42 -0.201999 12 C px + 38 0.188759 11 C py 43 0.188759 12 C py + 24 -0.184876 5 C py 29 -0.184876 6 C py + + Vector 27 Occ=2.000000D+00 E=-4.925280D-01 Symmetry=ag + MO Center= -1.5D-15, 6.4D-16, 1.5D-32, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.296131 15 C px 54 -0.296131 16 C px + 57 0.273185 17 H s 58 0.273185 18 H s + 37 -0.209362 11 C px 42 0.209362 12 C px + 45 0.202959 13 H s 46 0.202959 14 H s + 31 -0.156851 7 H s 32 -0.156851 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.637308D-01 Symmetry=au + MO Center= 6.7D-18, 1.2D-16, -1.9D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.331504 1 C pz 10 0.331504 2 C pz + 15 0.302831 3 C pz 20 0.302831 4 C pz + 25 0.301868 5 C pz 30 0.301868 6 C pz + 39 0.165577 11 C pz 44 0.165577 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.464302D-01 Symmetry=bu + MO Center= 1.2D-16, -4.2D-16, -7.3D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.257252 13 H s 46 -0.257252 14 H s + 4 0.243719 1 C py 9 0.243719 2 C py + 57 0.226298 17 H s 58 -0.226298 18 H s + 37 -0.214534 11 C px 42 -0.214534 12 C px + 59 -0.211967 19 H s 60 0.211967 20 H s + + Vector 30 Occ=2.000000D+00 E=-4.216550D-01 Symmetry=ag + MO Center= 6.0D-16, -3.0D-16, 5.8D-18, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.268212 3 C py 19 0.268212 4 C py + 4 0.260257 1 C py 9 -0.260257 2 C py + 33 -0.253899 9 H s 34 -0.253899 10 H s + 38 0.232935 11 C py 43 -0.232935 12 C py + 24 0.223473 5 C py 29 -0.223473 6 C py + + Vector 31 Occ=2.000000D+00 E=-4.156220D-01 Symmetry=ag + MO Center= 6.1D-16, 2.5D-16, -6.2D-20, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.278853 1 C px 8 -0.278853 2 C px + 23 0.269038 5 C px 28 -0.269038 6 C px + 31 -0.251625 7 H s 32 -0.251625 8 H s + 13 -0.210356 3 C px 18 0.210356 4 C px + 45 -0.183775 13 H s 46 -0.183775 14 H s + + Vector 32 Occ=2.000000D+00 E=-3.769631D-01 Symmetry=bg + MO Center= -2.8D-16, 4.6D-15, -1.4D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.383213 11 C pz 44 -0.383213 12 C pz + 5 -0.318675 1 C pz 10 0.318675 2 C pz + 51 0.306666 15 C pz 56 -0.306666 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.151268D-01 Symmetry=au + MO Center= -5.9D-17, -4.7D-15, -6.0D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.426295 15 C pz 56 0.426295 16 C pz + 39 0.415175 11 C pz 44 0.415175 12 C pz + 15 -0.164508 3 C pz 20 -0.164508 4 C pz + 25 -0.164934 5 C pz 30 -0.164934 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.783651D-01 Symmetry=bg + MO Center= 8.1D-17, -1.7D-16, -3.0D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459816 3 C pz 20 -0.459816 4 C pz + 25 0.461493 5 C pz 30 -0.461493 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.221904D-01 Symmetry=bg + MO Center= -8.8D-16, 6.0D-15, 9.8D-18, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.417993 1 C pz 10 -0.417993 2 C pz + 51 0.358184 15 C pz 56 -0.358184 16 C pz + 15 0.231889 3 C pz 20 -0.231889 4 C pz + 25 -0.232000 5 C pz 30 0.232000 6 C pz + 39 0.218349 11 C pz 44 -0.218349 12 C pz + + Vector 36 Occ=0.000000D+00 E= 1.989924D-01 Symmetry=au + MO Center= 4.5D-16, -3.5D-14, 8.7D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.471534 1 C pz 10 0.471534 2 C pz + 51 -0.414928 15 C pz 56 -0.414928 16 C pz + 25 -0.278569 5 C pz 30 -0.278569 6 C pz + 15 -0.249973 3 C pz 20 -0.249973 4 C pz + 39 0.246934 11 C pz 44 0.246934 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.685138D-01 Symmetry=au + MO Center= 7.3D-15, -9.4D-16, 2.6D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.578558 3 C pz 20 0.578558 4 C pz + 25 -0.558106 5 C pz 30 -0.558106 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.088252D-01 Symmetry=bg + MO Center= -6.9D-15, 3.0D-14, -1.2D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.531237 15 C pz 56 0.531237 16 C pz + 39 0.524391 11 C pz 44 -0.524391 12 C pz + 15 0.225543 3 C pz 20 -0.225543 4 C pz + 25 -0.220434 5 C pz 30 0.220434 6 C pz + + Vector 39 Occ=0.000000D+00 E= 3.970770D-01 Symmetry=au + MO Center= 4.5D-16, 3.9D-15, -5.1D-16, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.535070 11 C pz 44 0.535070 12 C pz + 5 -0.473494 1 C pz 10 -0.473494 2 C pz + 51 -0.407351 15 C pz 56 -0.407351 16 C pz + 25 0.186775 5 C pz 30 0.186775 6 C pz + 15 0.161862 3 C pz 20 0.161862 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.217566D-01 Symmetry=bg + MO Center= -2.9D-16, -3.4D-15, -4.0D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.538711 1 C pz 10 -0.538711 2 C pz + 15 -0.469482 3 C pz 20 0.469482 4 C pz + 25 0.471487 5 C pz 30 -0.471487 6 C pz + 39 0.278750 11 C pz 44 -0.278750 12 C pz + 51 -0.158475 15 C pz 56 0.158475 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.650160D-01 Symmetry=ag + MO Center= 1.6D-15, -3.3D-15, 2.4D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.434798 9 H s 34 0.434798 10 H s + 31 0.420942 7 H s 32 0.420942 8 H s + 2 -0.380055 1 C s 7 -0.380055 2 C s + 59 0.353828 19 H s 60 0.353828 20 H s + 38 0.323940 11 C py 43 -0.323940 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.755620D-01 Symmetry=bu + MO Center= 1.1D-15, -9.1D-16, 2.4D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.448702 13 H s 46 -0.448702 14 H s + 13 0.355546 3 C px 18 0.355546 4 C px + 37 0.350909 11 C px 42 0.350909 12 C px + 57 -0.321562 17 H s 58 0.321562 18 H s + 31 -0.318904 7 H s 32 0.318904 8 H s + + Vector 43 Occ=0.000000D+00 E= 6.215596D-01 Symmetry=ag + MO Center= -3.6D-17, -9.4D-16, 4.5D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.589566 13 H s 46 0.589566 14 H s + 12 0.397886 3 C s 17 0.397886 4 C s + 36 -0.394579 11 C s 41 -0.394579 12 C s + 57 -0.381363 17 H s 58 -0.381363 18 H s + 37 0.350692 11 C px 42 -0.350692 12 C px + + Vector 44 Occ=0.000000D+00 E= 6.258003D-01 Symmetry=bu + MO Center= 5.1D-15, -3.7D-14, -4.6D-18, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.529760 11 C s 41 -0.529760 12 C s + 4 0.453566 1 C py 9 0.453566 2 C py + 33 0.408895 9 H s 34 -0.408895 10 H s + 59 0.389457 19 H s 60 -0.389457 20 H s + 48 -0.337620 15 C s 53 0.337620 16 C s + + Vector 45 Occ=0.000000D+00 E= 6.582325D-01 Symmetry=ag + MO Center= -1.0D-14, 3.6D-14, 9.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.683576 15 C s 53 0.683576 16 C s + 22 0.582877 5 C s 27 0.582877 6 C s + 57 -0.541814 17 H s 58 -0.541814 18 H s + 12 -0.457382 3 C s 17 -0.457382 4 C s + 59 -0.330810 19 H s 60 -0.330810 20 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2631.731379210398 -0.000000000000 0.000000000000 + -0.000000000000 390.819001468288 0.000000000000 + 0.000000000000 0.000000000000 3022.550380678686 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.14 2.87 + 2 C 6 6.00 1.99 1.14 2.87 + 3 C 6 6.06 1.99 1.15 2.92 + 4 C 6 6.06 1.99 1.15 2.92 + 5 C 6 6.06 1.99 1.15 2.92 + 6 C 6 6.06 1.99 1.15 2.92 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.15 2.91 + 12 C 6 6.06 1.99 1.15 2.91 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.12 1.99 1.16 2.97 + 16 C 6 6.12 1.99 1.16 2.97 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.360869 0.000000 244.795872 + 2 1 1 0 0.065434 0.000000 -5.631027 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -39.006221 0.000000 1496.963300 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -43.564269 0.000000 0.000000 + + + Parallel integral file used 10 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + Divinylbenzene in STO-3G basis set + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.447498 2.672387 0.000000 0.004027 0.024725 0.000000 + 2 C -0.447498 -2.672387 0.000000 -0.004027 -0.024725 0.000000 + 3 C 2.488298 0.924096 0.000000 0.014289 0.002868 0.000000 + 4 C -2.488298 -0.924096 0.000000 -0.014289 -0.002868 -0.000000 + 5 C 2.053751 -1.690315 0.000000 0.013557 -0.005635 0.000000 + 6 C -2.053751 1.690315 0.000000 -0.013557 0.005635 0.000000 + 7 H 4.436703 1.641481 0.000000 0.013098 0.004960 0.000000 + 8 H -4.436703 -1.641481 0.000000 -0.013098 -0.004960 0.000000 + 9 H 3.661612 -2.998879 0.000000 0.009782 -0.009902 0.000000 + 10 H -3.661612 2.998879 0.000000 -0.009782 0.009902 0.000000 + 11 C -1.010073 -5.446433 0.000000 -0.017299 0.032961 0.000000 + 12 C 1.010073 5.446433 0.000000 0.017299 -0.032961 0.000000 + 13 H -3.035954 -5.920309 0.000000 -0.014124 -0.003179 0.000000 + 14 H 3.035954 5.920309 0.000000 0.014124 0.003179 0.000000 + 15 C 0.688224 -7.335500 0.000000 0.020904 -0.024090 0.000000 + 16 C -0.688224 7.335500 0.000000 -0.020904 0.024090 0.000000 + 17 H 2.731087 -6.994712 0.000000 0.013533 0.003314 0.000000 + 18 H -2.731087 6.994712 0.000000 -0.013533 -0.003314 0.000000 + 19 H 0.090997 -9.319983 0.000000 -0.003965 -0.013248 0.000000 + 20 H -0.090997 9.319983 0.000000 0.003965 0.013248 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.30 | + ---------------------------------------- + | WALL | 0.00 | 0.31 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -379.76896249 0.0D+00 0.04567 0.01110 0.00000 0.00000 1.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.42204 0.02930 + 2 Stretch 1 6 1.42197 0.02981 + 3 Stretch 1 12 1.49784 0.00435 + 4 Stretch 2 4 1.42204 0.02930 + 5 Stretch 2 5 1.42197 0.02981 + 6 Stretch 2 11 1.49784 0.00435 + 7 Stretch 3 5 1.40247 0.02655 + 8 Stretch 3 7 1.09872 0.01401 + 9 Stretch 4 6 1.40247 0.02655 + 10 Stretch 4 8 1.09872 0.01401 + 11 Stretch 5 9 1.09701 0.01384 + 12 Stretch 6 10 1.09701 0.01384 + 13 Stretch 11 13 1.10099 0.01448 + 14 Stretch 11 15 1.34423 0.04567 + 15 Stretch 12 14 1.10099 0.01448 + 16 Stretch 12 16 1.34423 0.04567 + 17 Stretch 15 17 1.09597 0.01389 + 18 Stretch 15 19 1.09667 0.01383 + 19 Stretch 16 18 1.09597 0.01389 + 20 Stretch 16 20 1.09667 0.01383 + 21 Bend 1 3 5 121.14867 -0.00062 + 22 Bend 1 3 7 119.20109 0.00024 + 23 Bend 1 6 4 120.87358 0.00003 + 24 Bend 1 6 10 119.42285 -0.00084 + 25 Bend 1 12 14 114.62953 0.00026 + 26 Bend 1 12 16 126.57992 -0.00066 + 27 Bend 2 4 6 121.14867 -0.00062 + 28 Bend 2 4 8 119.20109 0.00024 + 29 Bend 2 5 3 120.87358 0.00003 + 30 Bend 2 5 9 119.42285 -0.00084 + 31 Bend 2 11 13 114.62953 0.00026 + 32 Bend 2 11 15 126.57992 -0.00066 + 33 Bend 3 1 6 117.97776 0.00059 + 34 Bend 3 1 12 119.12155 0.00010 + 35 Bend 3 5 9 119.70357 0.00081 + 36 Bend 4 2 5 117.97776 0.00059 + 37 Bend 4 2 11 119.12155 0.00010 + 38 Bend 4 6 10 119.70357 0.00081 + 39 Bend 5 2 11 122.90069 -0.00069 + 40 Bend 5 3 7 119.65024 0.00038 + 41 Bend 6 1 12 122.90069 -0.00069 + 42 Bend 6 4 8 119.65024 0.00038 + 43 Bend 11 15 17 122.48517 -0.00077 + 44 Bend 11 15 19 121.29492 0.00040 + 45 Bend 12 16 18 122.48517 -0.00077 + 46 Bend 12 16 20 121.29492 0.00040 + 47 Bend 13 11 15 118.79054 0.00039 + 48 Bend 14 12 16 118.79054 0.00039 + 49 Bend 17 15 19 116.21990 0.00037 + 50 Bend 18 16 20 116.21990 0.00037 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 -0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 -0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 -0.00000 + 59 Torsion 2 11 15 17 0.00000 -0.00000 + 60 Torsion 2 11 15 19 180.00000 -0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 -0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 -0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 -0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 -0.00000 + 76 Torsion 5 3 1 12 180.00000 -0.00000 + 77 Torsion 6 1 3 7 180.00000 -0.00000 + 78 Torsion 6 1 12 14 180.00000 -0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 -0.00000 + 81 Torsion 7 3 1 12 0.00000 -0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 -0.00000 + 84 Torsion 8 4 6 10 0.00000 -0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + Forming initial guess at 1.1s + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 ag 44 bu 45 ag + + + Starting SCF solution at 1.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.181D+05 #integrals = 3.546D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7748618921 1.31D-01 2.55D-02 1.2 + 2 -379.7762734271 4.43D-03 1.54D-03 1.3 + 3 -379.7762753195 1.05D-05 2.95D-06 1.4 + + + Final RHF results + ------------------ + + Total SCF energy = -379.776275319545 + One-electron energy = -1417.333828551695 + Two-electron energy = 582.747774645589 + Nuclear repulsion energy = 454.809778586561 + + Time for solution = 0.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0410 + 2 -11.0410 + 3 -11.0326 + 4 -11.0326 + 5 -11.0290 + 6 -11.0289 + 7 -11.0283 + 8 -11.0283 + 9 -11.0181 + 10 -11.0181 + 11 -1.1129 + 12 -1.0374 + 13 -0.9952 + 14 -0.9651 + 15 -0.9279 + 16 -0.8091 + 17 -0.7744 + 18 -0.7344 + 19 -0.7104 + 20 -0.6443 + 21 -0.6199 + 22 -0.5793 + 23 -0.5678 + 24 -0.5672 + 25 -0.5354 + 26 -0.5110 + 27 -0.4999 + 28 -0.4825 + 29 -0.4498 + 30 -0.4272 + 31 -0.4197 + 32 -0.3918 + 33 -0.3326 + 34 -0.2889 + 35 -0.2369 + 36 0.2094 + 37 0.2756 + 38 0.3236 + 39 0.4108 + 40 0.5437 + 41 0.5713 + 42 0.5855 + 43 0.6360 + 44 0.6402 + 45 0.6893 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 11 Occ=2.000000D+00 E=-1.112882D+00 Symmetry=ag + MO Center= -4.3D-17, 5.1D-17, -1.2D-35, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.269208 1 C s 7 0.269208 2 C s + 12 0.244670 3 C s 17 0.244670 4 C s + 22 0.244603 5 C s 27 0.244603 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.037372D+00 Symmetry=bu + MO Center= 2.0D-16, 9.1D-15, -1.9D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.295138 11 C s 41 -0.295138 12 C s + 2 -0.259768 1 C s 7 0.259768 2 C s + 48 0.218845 15 C s 53 -0.218845 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.952245D-01 Symmetry=ag + MO Center= -3.4D-16, -9.0D-15, -7.8D-35, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.311306 11 C s 41 0.311306 12 C s + 48 0.307950 15 C s 53 0.307950 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.651398D-01 Symmetry=bu + MO Center= 7.3D-16, -2.0D-16, 2.3D-19, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.353451 3 C s 17 -0.353451 4 C s + 22 0.318884 5 C s 27 -0.318884 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.279313D-01 Symmetry=bu + MO Center= 2.7D-17, 9.1D-16, 8.7D-19, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.282481 1 C s 7 -0.282481 2 C s + 48 0.276987 15 C s 53 -0.276987 16 C s + 22 -0.202273 5 C s 27 0.202273 6 C s + + Vector 16 Occ=2.000000D+00 E=-8.091041D-01 Symmetry=ag + MO Center= -1.1D-16, -3.6D-16, 9.0D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.234910 5 C s 27 0.234910 6 C s + 48 0.220781 15 C s 53 0.220781 16 C s + 2 -0.206261 1 C s 7 -0.206261 2 C s + 14 -0.170154 3 C py 19 0.170154 4 C py + 36 -0.154355 11 C s 41 -0.154355 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.743983D-01 Symmetry=ag + MO Center= -2.1D-16, -5.6D-16, -6.8D-19, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.317021 3 C s 17 0.317021 4 C s + 3 0.188321 1 C px 8 -0.188321 2 C px + 24 0.176341 5 C py 29 -0.176341 6 C py + 31 0.171236 7 H s 32 0.171236 8 H s + 2 -0.164741 1 C s 7 -0.164741 2 C s + + Vector 18 Occ=2.000000D+00 E=-7.344205D-01 Symmetry=bu + MO Center= -2.9D-17, -1.5D-16, -8.8D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.290969 11 C s 41 -0.290969 12 C s + 48 -0.246144 15 C s 53 0.246144 16 C s + 45 0.178361 13 H s 46 -0.178361 14 H s + 57 -0.167691 17 H s 58 0.167691 18 H s + + Vector 19 Occ=2.000000D+00 E=-7.104278D-01 Symmetry=ag + MO Center= 1.4D-15, 3.7D-16, 2.4D-16, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.196161 5 C px 28 -0.196161 6 C px + 13 0.179653 3 C px 18 -0.179653 4 C px + 36 0.177733 11 C s 41 0.177733 12 C s + 33 0.172262 9 H s 34 0.172262 10 H s + 48 -0.164476 15 C s 53 -0.164476 16 C s + + Vector 20 Occ=2.000000D+00 E=-6.443392D-01 Symmetry=ag + MO Center= -1.1D-16, 3.1D-16, 5.0D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.213190 15 C px 54 -0.213190 16 C px + 57 0.184226 17 H s 58 0.184226 18 H s + 38 0.181662 11 C py 43 -0.181662 12 C py + 45 -0.154937 13 H s 46 -0.154937 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.199387D-01 Symmetry=bu + MO Center= 1.5D-17, -2.1D-16, 5.3D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.220074 15 C py 55 0.220074 16 C py + 37 0.215033 11 C px 42 0.215033 12 C px + 59 -0.191409 19 H s 60 0.191409 20 H s + 14 0.187232 3 C py 19 0.187232 4 C py + 45 -0.152494 13 H s 46 0.152494 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.793122D-01 Symmetry=bu + MO Center= -3.9D-16, -7.4D-16, 1.7D-18, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.231891 7 H s 32 0.231891 8 H s + 33 0.229552 9 H s 34 -0.229552 10 H s + 13 -0.225887 3 C px 18 -0.225887 4 C px + 2 0.216463 1 C s 7 -0.216463 2 C s + 24 -0.182315 5 C py 29 -0.182315 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.678303D-01 Symmetry=bu + MO Center= -3.7D-16, -6.5D-16, 1.9D-19, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.263822 5 C px 28 0.263822 6 C px + 49 0.239263 15 C px 54 0.239263 16 C px + 3 -0.212620 1 C px 8 -0.212620 2 C px + 57 0.208200 17 H s 58 -0.208200 18 H s + 38 0.165458 11 C py 43 0.165458 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.671700D-01 Symmetry=ag + MO Center= -8.5D-17, 5.7D-18, 2.0D-33, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338831 15 C py 55 -0.338831 16 C py + 59 -0.264253 19 H s 60 -0.264253 20 H s + 37 0.251898 11 C px 42 -0.251898 12 C px + 45 -0.150250 13 H s 46 -0.150250 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.353823D-01 Symmetry=bu + MO Center= -1.5D-15, 5.5D-16, 4.5D-33, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.305394 3 C px 18 0.305394 4 C px + 31 0.255751 7 H s 32 -0.255751 8 H s + 24 -0.226924 5 C py 29 -0.226924 6 C py + 33 0.221333 9 H s 34 -0.221333 10 H s + 23 0.190033 5 C px 28 0.190033 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.109593D-01 Symmetry=bu + MO Center= 3.6D-16, -3.6D-16, 3.3D-21, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.238524 15 C py 55 -0.238524 16 C py + 14 0.224090 3 C py 19 0.224090 4 C py + 37 -0.211446 11 C px 42 -0.211446 12 C px + 38 0.189318 11 C py 43 0.189318 12 C py + 24 -0.187936 5 C py 29 -0.187936 6 C py + + Vector 27 Occ=2.000000D+00 E=-4.999291D-01 Symmetry=ag + MO Center= -3.9D-17, 2.1D-16, -1.9D-32, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295481 15 C px 54 -0.295481 16 C px + 57 0.266195 17 H s 58 0.266195 18 H s + 37 -0.207571 11 C px 42 0.207571 12 C px + 45 0.202723 13 H s 46 0.202723 14 H s + 31 -0.157618 7 H s 32 -0.157618 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.825205D-01 Symmetry=au + MO Center= -3.0D-17, 1.3D-16, -1.9D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.327346 1 C pz 10 0.327346 2 C pz + 15 0.301133 3 C pz 20 0.301133 4 C pz + 25 0.300387 5 C pz 30 0.300387 6 C pz + 39 0.158733 11 C pz 44 0.158733 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.498212D-01 Symmetry=bu + MO Center= 1.9D-16, -2.4D-16, -8.2D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.255796 13 H s 46 -0.255796 14 H s + 4 0.249021 1 C py 9 0.249021 2 C py + 57 0.228910 17 H s 58 -0.228910 18 H s + 59 -0.219992 19 H s 60 0.219992 20 H s + 37 -0.213163 11 C px 42 -0.213163 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.271955D-01 Symmetry=ag + MO Center= 9.5D-16, 2.4D-17, 5.1D-18, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.283130 9 H s 34 0.283130 10 H s + 3 0.246825 1 C px 8 -0.246825 2 C px + 13 -0.223077 3 C px 14 0.223833 3 C py + 18 0.223077 4 C px 19 -0.223833 4 C py + 4 -0.206631 1 C py 9 0.206631 2 C py + + Vector 31 Occ=2.000000D+00 E=-4.196949D-01 Symmetry=ag + MO Center= 4.2D-17, -1.9D-16, 5.4D-19, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.221798 7 H s 32 -0.221798 8 H s + 23 0.214883 5 C px 28 -0.214883 6 C px + 3 0.211634 1 C px 8 -0.211634 2 C px + 38 0.211266 11 C py 43 -0.211266 12 C py + 4 0.207382 1 C py 9 -0.207382 2 C py + + Vector 32 Occ=2.000000D+00 E=-3.918082D-01 Symmetry=bg + MO Center= -2.8D-17, 0.0D+00, 2.5D-18, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.382322 11 C pz 44 -0.382322 12 C pz + 51 0.312795 15 C pz 56 -0.312795 16 C pz + 5 -0.307787 1 C pz 10 0.307787 2 C pz + + Vector 33 Occ=2.000000D+00 E=-3.326113D-01 Symmetry=au + MO Center= -6.2D-18, -4.4D-18, -4.4D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.425147 15 C pz 56 0.425147 16 C pz + 39 0.413865 11 C pz 44 0.413865 12 C pz + 15 -0.158101 3 C pz 20 -0.158101 4 C pz + 25 -0.158298 5 C pz 30 -0.158298 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.888756D-01 Symmetry=bg + MO Center= 1.2D-17, -9.8D-18, -3.4D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458389 3 C pz 20 -0.458389 4 C pz + 25 0.460584 5 C pz 30 -0.460584 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.369262D-01 Symmetry=bg + MO Center= 3.8D-18, -3.7D-18, -4.9D-19, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.423794 1 C pz 10 -0.423794 2 C pz + 51 0.346423 15 C pz 56 -0.346423 16 C pz + 15 0.234718 3 C pz 20 -0.234718 4 C pz + 25 -0.232696 5 C pz 30 0.232696 6 C pz + 39 0.213480 11 C pz 44 -0.213480 12 C pz + + Vector 36 Occ=0.000000D+00 E= 2.093710D-01 Symmetry=au + MO Center= -6.2D-18, -2.9D-17, -1.7D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.484082 1 C pz 10 0.484082 2 C pz + 51 -0.408610 15 C pz 56 -0.408610 16 C pz + 25 -0.287531 5 C pz 30 -0.287531 6 C pz + 15 -0.250347 3 C pz 20 -0.250347 4 C pz + 39 0.247928 11 C pz 44 0.247928 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.756091D-01 Symmetry=au + MO Center= 1.9D-17, -8.5D-18, -6.4D-18, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.586151 3 C pz 20 0.586151 4 C pz + 25 -0.560437 5 C pz 30 -0.560437 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.235711D-01 Symmetry=bg + MO Center= 1.2D-17, -5.5D-17, 1.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.540074 15 C pz 56 0.540074 16 C pz + 39 0.534050 11 C pz 44 -0.534050 12 C pz + 15 0.222855 3 C pz 20 -0.222855 4 C pz + 25 -0.216781 5 C pz 30 0.216781 6 C pz + + Vector 39 Occ=0.000000D+00 E= 4.108093D-01 Symmetry=au + MO Center= 4.0D-18, -7.8D-18, -2.4D-16, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.543406 11 C pz 44 0.543406 12 C pz + 5 -0.470017 1 C pz 10 -0.470017 2 C pz + 51 -0.421994 15 C pz 56 -0.421994 16 C pz + 25 0.189103 5 C pz 30 0.189103 6 C pz + 15 0.160155 3 C pz 20 0.160155 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.436774D-01 Symmetry=bg + MO Center= -1.5D-16, -5.4D-17, -3.9D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.547533 1 C pz 10 -0.547533 2 C pz + 25 0.481659 5 C pz 30 -0.481659 6 C pz + 15 -0.479259 3 C pz 20 0.479259 4 C pz + 39 0.276511 11 C pz 44 -0.276511 12 C pz + 51 -0.160420 15 C pz 56 0.160420 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.712954D-01 Symmetry=ag + MO Center= 2.1D-15, -6.9D-15, 2.3D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.419261 7 H s 32 -0.419261 8 H s + 33 -0.414182 9 H s 34 -0.414182 10 H s + 2 0.403086 1 C s 7 0.403086 2 C s + 38 -0.355076 11 C py 43 0.355076 12 C py + 59 -0.353224 19 H s 60 -0.353224 20 H s + + Vector 42 Occ=0.000000D+00 E= 5.854633D-01 Symmetry=bu + MO Center= 3.3D-16, 9.9D-16, 4.4D-21, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.434963 13 H s 46 -0.434963 14 H s + 37 0.355509 11 C px 42 0.355509 12 C px + 13 0.340128 3 C px 18 0.340128 4 C px + 57 -0.339277 17 H s 58 0.339277 18 H s + 59 0.324263 19 H s 60 -0.324263 20 H s + + Vector 43 Occ=0.000000D+00 E= 6.360470D-01 Symmetry=bu + MO Center= -2.7D-15, 6.3D-15, 6.7D-22, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.523629 11 C s 41 -0.523629 12 C s + 33 0.469341 9 H s 34 -0.469341 10 H s + 4 0.459158 1 C py 9 0.459158 2 C py + 24 0.330909 5 C py 29 0.330909 6 C py + 38 0.329900 11 C py 43 0.329900 12 C py + + Vector 44 Occ=0.000000D+00 E= 6.401696D-01 Symmetry=ag + MO Center= 1.9D-16, 1.4D-16, -6.1D-20, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.590073 13 H s 46 0.590073 14 H s + 36 -0.414477 11 C s 41 -0.414477 12 C s + 12 0.387070 3 C s 17 0.387070 4 C s + 57 -0.382092 17 H s 58 -0.382092 18 H s + 37 0.341848 11 C px 42 -0.341848 12 C px + + Vector 45 Occ=0.000000D+00 E= 6.892918D-01 Symmetry=ag + MO Center= -4.1D-15, 2.4D-14, -1.5D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.725345 15 C s 53 0.725345 16 C s + 22 0.571387 5 C s 27 0.571387 6 C s + 57 -0.568657 17 H s 58 -0.568657 18 H s + 12 -0.386330 3 C s 17 -0.386330 4 C s + 59 -0.382906 19 H s 60 -0.382906 20 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2550.714209074685 -3.559875765354 0.000000000000 + -3.559875765354 370.755023622541 0.000000000000 + 0.000000000000 0.000000000000 2921.469232697226 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.12 2.89 + 2 C 6 6.00 1.99 1.12 2.89 + 3 C 6 6.06 1.99 1.13 2.94 + 4 C 6 6.06 1.99 1.13 2.94 + 5 C 6 6.07 1.99 1.13 2.95 + 6 C 6 6.07 1.99 1.13 2.95 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.13 2.93 + 12 C 6 6.06 1.99 1.13 2.93 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.13 1.99 1.14 3.00 + 16 C 6 6.13 1.99 1.14 3.00 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.93 0.93 + 20 H 1 0.93 0.93 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.561828 0.000000 232.574759 + 2 1 1 0 0.160630 0.000000 -3.149223 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -39.205441 0.000000 1450.712898 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -43.390250 0.000000 0.000000 + + + Parallel integral file used 11 records with 0 large values + + Line search: + step= 1.00 grad=-2.5D-02 hess= 1.7D-02 energy= -379.776275 mode=downhill + new step= 0.71 predicted energy= -379.777719 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.22724160 1.39423547 0.00000000 + 2 C 6.0000 -0.22724160 -1.39423547 0.00000000 + 3 C 6.0000 1.29011222 0.48657547 0.00000000 + 4 C 6.0000 -1.29011222 -0.48657547 0.00000000 + 5 C 6.0000 1.07074764 -0.87712132 0.00000000 + 6 C 6.0000 -1.07074764 0.87712132 0.00000000 + 7 H 1.0000 2.30553944 0.86382557 0.00000000 + 8 H 1.0000 -2.30553944 -0.86382557 0.00000000 + 9 H 1.0000 1.91688216 -1.55112898 0.00000000 + 10 H 1.0000 -1.91688216 1.55112898 0.00000000 + 11 C 6.0000 -0.52266455 -2.85838895 0.00000000 + 12 C 6.0000 0.52266455 2.85838895 0.00000000 + 13 H 1.0000 -1.57920566 -3.10490067 0.00000000 + 14 H 1.0000 1.57920566 3.10490067 0.00000000 + 15 C 6.0000 0.35138416 -3.83632320 0.00000000 + 16 C 6.0000 -0.35138416 3.83632320 0.00000000 + 17 H 1.0000 1.41873631 -3.66698090 0.00000000 + 18 H 1.0000 -1.41873631 3.66698090 0.00000000 + 19 H 1.0000 0.03422255 -4.87021677 0.00000000 + 20 H 1.0000 -0.03422255 4.87021677 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 452.2054316935 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + Forming initial guess at 1.6s + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + + Starting SCF solution at 1.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.173D+05 #integrals = 3.524D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7777487685 3.88D-02 7.83D-03 1.7 + 2 -379.7778715357 1.39D-03 4.68D-04 1.8 + 3 -379.7778717199 3.65D-06 1.11D-06 1.9 + + + Final RHF results + ------------------ + + Total SCF energy = -379.777871719883 + One-electron energy = -1412.318633973913 + Two-electron energy = 580.335330560564 + Nuclear repulsion energy = 452.205431693467 + + Time for solution = 0.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0409 + 2 -11.0408 + 3 -11.0322 + 4 -11.0322 + 5 -11.0290 + 6 -11.0288 + 7 -11.0284 + 8 -11.0284 + 9 -11.0179 + 10 -11.0179 + 11 -1.1062 + 12 -1.0323 + 13 -0.9893 + 14 -0.9608 + 15 -0.9226 + 16 -0.8064 + 17 -0.7710 + 18 -0.7324 + 19 -0.7064 + 20 -0.6396 + 21 -0.6157 + 22 -0.5775 + 23 -0.5637 + 24 -0.5631 + 25 -0.5325 + 26 -0.5068 + 27 -0.4978 + 28 -0.4770 + 29 -0.4489 + 30 -0.4255 + 31 -0.4187 + 32 -0.3874 + 33 -0.3274 + 34 -0.2858 + 35 -0.2326 + 36 0.2063 + 37 0.2735 + 38 0.3192 + 39 0.4067 + 40 0.5372 + 41 0.5696 + 42 0.5828 + 43 0.6331 + 44 0.6348 + 45 0.6804 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 11 Occ=2.000000D+00 E=-1.106226D+00 Symmetry=ag + MO Center= 4.9D-17, -1.0D-17, -1.5D-20, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.270995 1 C s 7 0.270995 2 C s + 12 0.245481 3 C s 17 0.245481 4 C s + 22 0.245388 5 C s 27 0.245388 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.032338D+00 Symmetry=bu + MO Center= -1.7D-17, -1.7D-16, 3.2D-35, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.296164 11 C s 41 -0.296164 12 C s + 2 -0.263009 1 C s 7 0.263009 2 C s + 48 0.217380 15 C s 53 -0.217380 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.892685D-01 Symmetry=ag + MO Center= -1.6D-17, -4.5D-16, 1.4D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.312254 11 C s 41 0.312254 12 C s + 48 0.308631 15 C s 53 0.308631 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.608178D-01 Symmetry=bu + MO Center= 7.2D-16, -1.7D-16, 2.3D-19, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.354518 3 C s 17 -0.354518 4 C s + 22 0.320668 5 C s 27 -0.320668 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.225777D-01 Symmetry=bu + MO Center= 1.2D-17, 4.3D-16, -1.4D-20, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.281535 1 C s 7 -0.281535 2 C s + 48 0.281414 15 C s 53 -0.281414 16 C s + 22 -0.201829 5 C s 27 0.201829 6 C s + + Vector 16 Occ=2.000000D+00 E=-8.063744D-01 Symmetry=ag + MO Center= -1.6D-16, -2.3D-17, -3.0D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.233388 5 C s 27 0.233388 6 C s + 48 0.226406 15 C s 53 0.226406 16 C s + 2 -0.208443 1 C s 7 -0.208443 2 C s + 14 -0.166984 3 C py 19 0.166984 4 C py + 36 -0.155999 11 C s 41 -0.155999 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.710203D-01 Symmetry=ag + MO Center= -3.6D-16, -2.6D-16, 2.6D-20, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.319443 3 C s 17 0.319443 4 C s + 3 0.188978 1 C px 8 -0.188978 2 C px + 24 0.174403 5 C py 29 -0.174403 6 C py + 31 0.171988 7 H s 32 0.171988 8 H s + 22 -0.165447 5 C s 27 -0.165447 6 C s + + Vector 18 Occ=2.000000D+00 E=-7.324310D-01 Symmetry=bu + MO Center= 5.6D-17, -1.5D-16, -1.7D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.292981 11 C s 41 -0.292981 12 C s + 48 -0.246846 15 C s 53 0.246846 16 C s + 45 0.177338 13 H s 46 -0.177338 14 H s + 57 -0.166598 17 H s 58 0.166598 18 H s + + Vector 19 Occ=2.000000D+00 E=-7.064182D-01 Symmetry=ag + MO Center= -1.8D-16, 7.6D-17, 1.2D-20, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.195763 5 C px 28 -0.195763 6 C px + 36 0.180607 11 C s 41 0.180607 12 C s + 13 0.178097 3 C px 18 -0.178097 4 C px + 33 0.171303 9 H s 34 0.171303 10 H s + 48 -0.163749 15 C s 53 -0.163749 16 C s + + Vector 20 Occ=2.000000D+00 E=-6.395852D-01 Symmetry=ag + MO Center= -2.9D-17, -5.0D-17, -3.2D-34, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.210674 15 C px 54 -0.210674 16 C px + 38 0.182256 11 C py 43 -0.182256 12 C py + 57 0.182599 17 H s 58 0.182599 18 H s + 45 -0.154203 13 H s 46 -0.154203 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.156857D-01 Symmetry=bu + MO Center= 9.9D-17, -1.1D-16, 4.0D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.215420 11 C px 42 0.215420 12 C px + 50 0.215554 15 C py 55 0.215554 16 C py + 59 -0.188564 19 H s 60 0.188564 20 H s + 14 0.186158 3 C py 19 0.186158 4 C py + 45 -0.156252 13 H s 46 0.156252 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.775006D-01 Symmetry=bu + MO Center= -1.2D-16, 5.3D-17, 2.0D-18, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.233617 9 H s 34 -0.233617 10 H s + 31 -0.232005 7 H s 32 0.232005 8 H s + 13 -0.225373 3 C px 18 -0.225373 4 C px + 2 0.220521 1 C s 7 -0.220521 2 C s + 24 -0.180347 5 C py 29 -0.180347 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.636932D-01 Symmetry=bu + MO Center= -9.8D-18, -6.2D-17, 4.9D-35, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.258028 5 C px 28 0.258028 6 C px + 49 0.244952 15 C px 54 0.244952 16 C px + 3 -0.216816 1 C px 8 -0.216816 2 C px + 57 0.213755 17 H s 58 -0.213755 18 H s + 38 0.171613 11 C py 43 0.171613 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.630739D-01 Symmetry=ag + MO Center= -1.1D-16, 2.7D-16, -1.3D-19, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338025 15 C py 55 -0.338025 16 C py + 59 -0.265422 19 H s 60 -0.265422 20 H s + 37 0.251183 11 C px 42 -0.251183 12 C px + 45 -0.150767 13 H s 46 -0.150767 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.324677D-01 Symmetry=bu + MO Center= 7.1D-17, -4.5D-17, 8.5D-22, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.303547 3 C px 18 0.303547 4 C px + 31 0.256564 7 H s 32 -0.256564 8 H s + 24 -0.228788 5 C py 29 -0.228788 6 C py + 33 0.222170 9 H s 34 -0.222170 10 H s + 23 0.186973 5 C px 28 0.186973 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.068215D-01 Symmetry=bu + MO Center= 2.1D-17, -1.7D-16, 8.2D-21, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.238517 15 C py 55 -0.238517 16 C py + 14 0.223706 3 C py 19 0.223706 4 C py + 37 -0.208903 11 C px 42 -0.208903 12 C px + 38 0.188878 11 C py 43 0.188878 12 C py + 24 -0.186989 5 C py 29 -0.186989 6 C py + + Vector 27 Occ=2.000000D+00 E=-4.977764D-01 Symmetry=ag + MO Center= -1.5D-17, 4.7D-17, -3.5D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295694 15 C px 54 -0.295694 16 C px + 57 0.268293 17 H s 58 0.268293 18 H s + 37 -0.207951 11 C px 42 0.207951 12 C px + 45 0.202679 13 H s 46 0.202679 14 H s + 31 -0.157464 7 H s 32 -0.157464 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.769904D-01 Symmetry=au + MO Center= -2.9D-17, 8.9D-17, -1.6D-18, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328557 1 C pz 10 0.328557 2 C pz + 15 0.301650 3 C pz 20 0.301650 4 C pz + 25 0.300846 5 C pz 30 0.300846 6 C pz + 39 0.160686 11 C pz 44 0.160686 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.488973D-01 Symmetry=bu + MO Center= 1.0D-16, -2.2D-16, -7.9D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.256101 13 H s 46 -0.256101 14 H s + 4 0.247607 1 C py 9 0.247607 2 C py + 57 0.228180 17 H s 58 -0.228180 18 H s + 59 -0.217854 19 H s 60 0.217854 20 H s + 37 -0.213413 11 C px 42 -0.213413 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.255105D-01 Symmetry=ag + MO Center= 8.1D-16, 3.2D-17, 5.5D-18, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.278311 9 H s 34 0.278311 10 H s + 14 0.237233 3 C py 19 -0.237233 4 C py + 3 0.228157 1 C px 8 -0.228157 2 C px + 4 -0.222272 1 C py 9 0.222272 2 C py + 13 -0.208741 3 C px 18 0.208741 4 C px + + Vector 31 Occ=2.000000D+00 E=-4.187042D-01 Symmetry=ag + MO Center= 1.1D-16, -5.6D-17, -1.0D-19, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.230874 1 C px 8 -0.230874 2 C px + 23 0.231133 5 C px 28 -0.231133 6 C px + 31 -0.231743 7 H s 32 -0.231743 8 H s + 38 0.196126 11 C py 43 -0.196126 12 C py + 4 0.189664 1 C py 9 -0.189664 2 C py + + Vector 32 Occ=2.000000D+00 E=-3.874132D-01 Symmetry=bg + MO Center= 0.0D+00, 0.0D+00, 4.3D-19, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.382566 11 C pz 44 -0.382566 12 C pz + 5 -0.310990 1 C pz 10 0.310990 2 C pz + 51 0.311041 15 C pz 56 -0.311041 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.274489D-01 Symmetry=au + MO Center= 1.9D-17, -1.9D-17, -3.6D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.425514 15 C pz 56 0.425514 16 C pz + 39 0.414279 11 C pz 44 0.414279 12 C pz + 15 -0.159924 3 C pz 20 -0.159924 4 C pz + 25 -0.160186 5 C pz 30 -0.160186 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.857900D-01 Symmetry=bg + MO Center= -6.5D-18, 5.2D-18, -3.2D-19, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458819 3 C pz 20 -0.458819 4 C pz + 25 0.460817 5 C pz 30 -0.460817 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.326017D-01 Symmetry=bg + MO Center= -9.0D-18, -1.2D-16, 5.0D-19, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.422125 1 C pz 10 -0.422125 2 C pz + 51 0.349841 15 C pz 56 -0.349841 16 C pz + 15 0.233847 3 C pz 20 -0.233847 4 C pz + 25 -0.232533 5 C pz 30 0.232533 6 C pz + 39 0.214967 11 C pz 44 -0.214967 12 C pz + + Vector 36 Occ=0.000000D+00 E= 2.063358D-01 Symmetry=au + MO Center= 1.1D-17, -4.2D-16, 3.0D-18, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.480411 1 C pz 10 0.480411 2 C pz + 51 -0.410410 15 C pz 56 -0.410410 16 C pz + 25 -0.284854 5 C pz 30 -0.284854 6 C pz + 15 -0.250277 3 C pz 20 -0.250277 4 C pz + 39 0.247674 11 C pz 44 0.247674 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.735382D-01 Symmetry=au + MO Center= 1.3D-17, 4.1D-17, -3.0D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.583890 3 C pz 20 0.583890 4 C pz + 25 -0.559760 5 C pz 30 -0.559760 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.192198D-01 Symmetry=bg + MO Center= 2.6D-17, 4.8D-17, 1.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.537463 15 C pz 56 0.537463 16 C pz + 39 0.531193 11 C pz 44 -0.531193 12 C pz + 15 0.223589 3 C pz 20 -0.223589 4 C pz + 25 -0.217792 5 C pz 30 0.217792 6 C pz + + Vector 39 Occ=0.000000D+00 E= 4.067480D-01 Symmetry=au + MO Center= -1.7D-17, 3.1D-16, 1.4D-18, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.540891 11 C pz 44 0.540891 12 C pz + 5 -0.471023 1 C pz 10 -0.471023 2 C pz + 51 -0.417701 15 C pz 56 -0.417701 16 C pz + 25 0.188443 5 C pz 30 0.188443 6 C pz + 15 0.160675 3 C pz 20 0.160675 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.372072D-01 Symmetry=bg + MO Center= -8.7D-18, 1.2D-16, -3.6D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.544893 1 C pz 10 -0.544893 2 C pz + 15 -0.476381 3 C pz 20 0.476381 4 C pz + 25 0.478665 5 C pz 30 -0.478665 6 C pz + 39 0.277106 11 C pz 44 -0.277106 12 C pz + 51 -0.159840 15 C pz 56 0.159840 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.696467D-01 Symmetry=ag + MO Center= -1.9D-17, 2.1D-16, 2.3D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.420271 7 H s 32 -0.420271 8 H s + 33 -0.419619 9 H s 34 -0.419619 10 H s + 2 0.397277 1 C s 7 0.397277 2 C s + 59 -0.353041 19 H s 60 -0.353041 20 H s + 38 -0.347221 11 C py 43 0.347221 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.827939D-01 Symmetry=bu + MO Center= 9.3D-19, -3.3D-16, -1.1D-21, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.439833 13 H s 46 -0.439833 14 H s + 37 0.354949 11 C px 42 0.354949 12 C px + 13 0.345833 3 C px 18 0.345833 4 C px + 57 -0.334015 17 H s 58 0.334015 18 H s + 31 -0.319954 7 H s 32 0.319954 8 H s + + Vector 43 Occ=0.000000D+00 E= 6.331002D-01 Symmetry=bu + MO Center= -3.8D-16, 8.2D-16, -8.6D-21, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.525506 11 C s 41 -0.525506 12 C s + 4 0.460299 1 C py 9 0.460299 2 C py + 33 0.453252 9 H s 34 -0.453252 10 H s + 24 0.331150 5 C py 29 0.331150 6 C py + 38 0.329898 11 C py 43 0.329898 12 C py + + Vector 44 Occ=0.000000D+00 E= 6.347674D-01 Symmetry=ag + MO Center= 5.1D-18, -1.7D-17, -6.8D-20, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.589715 13 H s 46 0.589715 14 H s + 36 -0.409313 11 C s 41 -0.409313 12 C s + 12 0.388876 3 C s 17 0.388876 4 C s + 57 -0.383161 17 H s 58 -0.383161 18 H s + 37 0.343923 11 C px 42 -0.343923 12 C px + + Vector 45 Occ=0.000000D+00 E= 6.803596D-01 Symmetry=ag + MO Center= -3.0D-16, 5.4D-16, -1.4D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.714454 15 C s 53 0.714454 16 C s + 22 0.576445 5 C s 27 0.576445 6 C s + 57 -0.560548 17 H s 58 -0.560548 18 H s + 12 -0.407769 3 C s 17 -0.407769 4 C s + 59 -0.369736 19 H s 60 -0.369736 20 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2574.039765402879 -2.551110153262 0.000000000000 + -2.551110153262 376.487158864367 0.000000000000 + 0.000000000000 0.000000000000 2950.526924267247 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.12 2.88 + 2 C 6 6.00 1.99 1.12 2.88 + 3 C 6 6.06 1.99 1.13 2.94 + 4 C 6 6.06 1.99 1.13 2.94 + 5 C 6 6.06 1.99 1.13 2.94 + 6 C 6 6.06 1.99 1.13 2.94 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.14 2.93 + 12 C 6 6.06 1.99 1.14 2.93 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.13 1.99 1.15 2.99 + 16 C 6 6.13 1.99 1.15 2.99 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -38.506037 0.000000 236.067998 + 2 1 1 0 0.132847 0.000000 -3.853541 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -39.151513 0.000000 1464.028399 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -43.441718 0.000000 0.000000 + + + Parallel integral file used 9 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + Divinylbenzene in STO-3G basis set + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.429424 2.634723 0.000000 -0.000155 0.004270 0.000000 + 2 C -0.429424 -2.634723 0.000000 0.000155 -0.004270 -0.000000 + 3 C 2.437959 0.919494 0.000000 0.000683 -0.001774 0.000000 + 4 C -2.437959 -0.919494 0.000000 -0.000683 0.001774 0.000000 + 5 C 2.023420 -1.657519 0.000000 0.001977 0.002639 0.000000 + 6 C -2.023420 1.657519 0.000000 -0.001977 -0.002639 0.000000 + 7 H 4.356838 1.632394 0.000000 0.000464 0.000438 0.000000 + 8 H -4.356838 -1.632394 0.000000 -0.000464 -0.000438 0.000000 + 9 H 3.622382 -2.931209 0.000000 -0.000186 -0.000883 0.000000 + 10 H -3.622382 2.931209 0.000000 0.000186 0.000883 0.000000 + 11 C -0.987693 -5.401572 0.000000 0.002725 0.000196 0.000000 + 12 C 0.987693 5.401572 0.000000 -0.002725 -0.000196 0.000000 + 13 H -2.984266 -5.867411 0.000000 -0.000241 -0.001173 0.000000 + 14 H 2.984266 5.867411 0.000000 0.000241 0.001173 0.000000 + 15 C 0.664020 -7.249600 0.000000 -0.002363 0.001763 0.000000 + 16 C -0.664020 7.249600 0.000000 0.002363 -0.001763 0.000000 + 17 H 2.681023 -6.929589 0.000000 0.000157 0.001240 0.000000 + 18 H -2.681023 6.929589 0.000000 -0.000157 -0.001240 0.000000 + 19 H 0.064671 -9.203375 0.000000 -0.000909 -0.000158 0.000000 + 20 H -0.064671 9.203375 0.000000 0.000909 0.000158 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.31 | + ---------------------------------------- + | WALL | 0.00 | 0.32 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -379.77787172 -8.9D-03 0.00420 0.00083 0.04325 0.11704 2.5 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39769 0.00158 + 2 Stretch 1 6 1.39721 0.00211 + 3 Stretch 1 12 1.49366 -0.00171 + 4 Stretch 2 4 1.39769 0.00158 + 5 Stretch 2 5 1.39721 0.00211 + 6 Stretch 2 11 1.49366 -0.00171 + 7 Stretch 3 5 1.38123 -0.00035 + 8 Stretch 3 7 1.08324 0.00059 + 9 Stretch 4 6 1.38123 -0.00035 + 10 Stretch 4 8 1.08324 0.00059 + 11 Stretch 5 9 1.08177 0.00041 + 12 Stretch 6 10 1.08177 0.00041 + 13 Stretch 11 13 1.08492 0.00050 + 14 Stretch 11 15 1.31161 -0.00420 + 15 Stretch 12 14 1.08492 0.00050 + 16 Stretch 12 16 1.31161 -0.00420 + 17 Stretch 15 17 1.08070 0.00035 + 18 Stretch 15 19 1.08145 0.00042 + 19 Stretch 16 18 1.08070 0.00035 + 20 Stretch 16 20 1.08145 0.00042 + 21 Bend 1 3 5 121.35802 -0.00005 + 22 Bend 1 3 7 119.12269 -0.00011 + 23 Bend 1 6 4 120.86048 0.00012 + 24 Bend 1 6 10 119.73797 -0.00050 + 25 Bend 1 12 14 114.54071 0.00074 + 26 Bend 1 12 16 126.80316 -0.00029 + 27 Bend 2 4 6 121.35802 -0.00005 + 28 Bend 2 4 8 119.12269 -0.00011 + 29 Bend 2 5 3 120.86048 0.00012 + 30 Bend 2 5 9 119.73797 -0.00050 + 31 Bend 2 11 13 114.54071 0.00074 + 32 Bend 2 11 15 126.80316 -0.00029 + 33 Bend 3 1 6 117.78150 -0.00007 + 34 Bend 3 1 12 119.08891 -0.00019 + 35 Bend 3 5 9 119.40154 0.00038 + 36 Bend 4 2 5 117.78150 -0.00007 + 37 Bend 4 2 11 119.08891 -0.00019 + 38 Bend 4 6 10 119.40154 0.00038 + 39 Bend 5 2 11 123.12959 0.00026 + 40 Bend 5 3 7 119.51930 0.00016 + 41 Bend 6 1 12 123.12959 0.00026 + 42 Bend 6 4 8 119.51930 0.00016 + 43 Bend 11 15 17 122.77420 -0.00057 + 44 Bend 11 15 19 121.15645 -0.00016 + 45 Bend 12 16 18 122.77420 -0.00057 + 46 Bend 12 16 20 121.15645 -0.00016 + 47 Bend 13 11 15 118.65613 -0.00044 + 48 Bend 14 12 16 118.65613 -0.00044 + 49 Bend 17 15 19 116.06935 0.00073 + 50 Bend 18 16 20 116.06935 0.00073 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 -0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 -0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 -0.00000 + 59 Torsion 2 11 15 17 0.00000 -0.00000 + 60 Torsion 2 11 15 19 180.00000 -0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 -0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 -0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 -0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 -0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 -0.00000 + 76 Torsion 5 3 1 12 180.00000 -0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 -0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 -0.00000 + 81 Torsion 7 3 1 12 0.00000 -0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 -0.00000 + 84 Torsion 8 4 6 10 0.00000 -0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 -0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + Forming initial guess at 2.5s + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + + Starting SCF solution at 2.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.173D+05 #integrals = 3.522D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7779267499 1.14D-02 2.55D-03 2.5 + 2 -379.7779382027 1.24D-04 3.33D-05 2.6 + 3 -379.7779382048 2.94D-06 9.82D-07 2.7 + + + Final RHF results + ------------------ + + Total SCF energy = -379.777938204836 + One-electron energy = -1412.191347821192 + Two-electron energy = 580.268934995080 + Nuclear repulsion energy = 452.144474621276 + + Time for solution = 0.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0410 + 2 -11.0409 + 3 -11.0323 + 4 -11.0323 + 5 -11.0290 + 6 -11.0289 + 7 -11.0284 + 8 -11.0283 + 9 -11.0179 + 10 -11.0179 + 11 -1.1071 + 12 -1.0316 + 13 -0.9881 + 14 -0.9612 + 15 -0.9228 + 16 -0.8066 + 17 -0.7716 + 18 -0.7332 + 19 -0.7075 + 20 -0.6392 + 21 -0.6151 + 22 -0.5777 + 23 -0.5639 + 24 -0.5628 + 25 -0.5326 + 26 -0.5074 + 27 -0.4983 + 28 -0.4776 + 29 -0.4490 + 30 -0.4260 + 31 -0.4184 + 32 -0.3866 + 33 -0.3264 + 34 -0.2858 + 35 -0.2332 + 36 0.2067 + 37 0.2733 + 38 0.3180 + 39 0.4057 + 40 0.5378 + 41 0.5686 + 42 0.5833 + 43 0.6325 + 44 0.6358 + 45 0.6829 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 11 Occ=2.000000D+00 E=-1.107062D+00 Symmetry=ag + MO Center= -4.6D-17, 3.3D-18, -1.0D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.270971 1 C s 7 0.270971 2 C s + 12 0.245871 3 C s 17 0.245871 4 C s + 22 0.245769 5 C s 27 0.245769 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.031568D+00 Symmetry=bu + MO Center= -1.9D-17, 3.1D-17, -1.4D-21, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.294852 11 C s 41 -0.294852 12 C s + 2 -0.265712 1 C s 7 0.265712 2 C s + 48 0.215088 15 C s 53 -0.215088 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.880593D-01 Symmetry=ag + MO Center= 2.2D-17, -5.4D-16, 2.1D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.313472 11 C s 41 0.313472 12 C s + 48 0.309409 15 C s 53 0.309409 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.611655D-01 Symmetry=bu + MO Center= 2.8D-17, 6.4D-17, -9.3D-37, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.353934 3 C s 17 -0.353934 4 C s + 22 0.321162 5 C s 27 -0.321162 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.227631D-01 Symmetry=bu + MO Center= -1.5D-17, 8.4D-17, 1.3D-34, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.283932 15 C s 53 -0.283932 16 C s + 2 0.278771 1 C s 7 -0.278771 2 C s + 22 -0.199631 5 C s 27 0.199631 6 C s + + Vector 16 Occ=2.000000D+00 E=-8.066404D-01 Symmetry=ag + MO Center= 4.2D-17, 3.6D-16, -9.3D-21, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.233182 5 C s 27 0.233182 6 C s + 48 0.226857 15 C s 53 0.226857 16 C s + 2 -0.207083 1 C s 7 -0.207083 2 C s + 14 -0.166939 3 C py 19 0.166939 4 C py + 36 -0.156334 11 C s 41 -0.156334 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.715672D-01 Symmetry=ag + MO Center= -6.8D-17, 5.3D-17, 8.0D-34, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.319435 3 C s 17 0.319435 4 C s + 3 0.189566 1 C px 8 -0.189566 2 C px + 24 0.174047 5 C py 29 -0.174047 6 C py + 31 0.172059 7 H s 32 0.172059 8 H s + 22 -0.165451 5 C s 27 -0.165451 6 C s + + Vector 18 Occ=2.000000D+00 E=-7.332406D-01 Symmetry=bu + MO Center= -8.7D-17, -6.0D-16, -9.5D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.293535 11 C s 41 -0.293535 12 C s + 48 -0.246654 15 C s 53 0.246654 16 C s + 45 0.177487 13 H s 46 -0.177487 14 H s + 57 -0.166188 17 H s 58 0.166188 18 H s + + Vector 19 Occ=2.000000D+00 E=-7.075234D-01 Symmetry=ag + MO Center= -8.7D-18, 6.6D-17, 1.5D-35, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.196292 5 C px 28 -0.196292 6 C px + 36 0.180122 11 C s 41 0.180122 12 C s + 13 0.178459 3 C px 18 -0.178459 4 C px + 33 0.171363 9 H s 34 0.171363 10 H s + 48 -0.162461 15 C s 53 -0.162461 16 C s + + Vector 20 Occ=2.000000D+00 E=-6.392184D-01 Symmetry=ag + MO Center= 5.3D-17, -6.5D-17, 3.9D-21, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.210270 15 C px 54 -0.210270 16 C px + 38 0.182693 11 C py 43 -0.182693 12 C py + 57 0.181815 17 H s 58 0.181815 18 H s + 45 -0.153821 13 H s 46 -0.153821 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.150922D-01 Symmetry=bu + MO Center= 7.5D-17, -9.4D-17, 4.2D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.215839 11 C px 42 0.215839 12 C px + 50 0.214806 15 C py 55 0.214806 16 C py + 14 0.188923 3 C py 19 0.188923 4 C py + 59 -0.187371 19 H s 60 0.187371 20 H s + 45 -0.156186 13 H s 46 0.156186 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.777267D-01 Symmetry=bu + MO Center= -2.6D-16, 8.0D-17, 1.9D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.234333 7 H s 32 0.234333 8 H s + 33 0.235454 9 H s 34 -0.235454 10 H s + 13 -0.226999 3 C px 18 -0.226999 4 C px + 2 0.221483 1 C s 7 -0.221483 2 C s + 24 -0.178746 5 C py 29 -0.178746 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.639085D-01 Symmetry=bu + MO Center= -5.1D-17, -1.3D-17, -1.2D-20, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.256932 5 C px 28 0.256932 6 C px + 49 0.246909 15 C px 54 0.246909 16 C px + 3 -0.217081 1 C px 8 -0.217081 2 C px + 57 0.215219 17 H s 58 -0.215219 18 H s + 38 0.173782 11 C py 43 0.173782 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.627895D-01 Symmetry=ag + MO Center= -8.6D-17, 1.4D-16, -9.4D-20, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338195 15 C py 55 -0.338195 16 C py + 59 -0.265241 19 H s 60 -0.265241 20 H s + 37 0.252585 11 C px 42 -0.252585 12 C px + 45 -0.152541 13 H s 46 -0.152541 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.326288D-01 Symmetry=bu + MO Center= -1.1D-17, -4.7D-17, 3.3D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304516 3 C px 18 0.304516 4 C px + 31 0.255916 7 H s 32 -0.255916 8 H s + 24 -0.227097 5 C py 29 -0.227097 6 C py + 33 0.220966 9 H s 34 -0.220966 10 H s + 23 0.186385 5 C px 28 0.186385 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.074374D-01 Symmetry=bu + MO Center= -4.4D-17, -2.6D-16, 1.1D-21, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.239198 15 C py 55 -0.239198 16 C py + 14 0.225100 3 C py 19 0.225100 4 C py + 37 -0.209824 11 C px 42 -0.209824 12 C px + 24 -0.190022 5 C py 29 -0.190022 6 C py + 38 0.188078 11 C py 43 0.188078 12 C py + + Vector 27 Occ=2.000000D+00 E=-4.982615D-01 Symmetry=ag + MO Center= 2.2D-18, -2.0D-16, -3.5D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.296401 15 C px 54 -0.296401 16 C px + 57 0.268913 17 H s 58 0.268913 18 H s + 37 -0.206581 11 C px 42 0.206581 12 C px + 45 0.201803 13 H s 46 0.201803 14 H s + 31 -0.156603 7 H s 32 -0.156603 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.775776D-01 Symmetry=au + MO Center= 7.3D-18, -4.1D-17, 1.5D-20, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328944 1 C pz 10 0.328944 2 C pz + 15 0.302186 3 C pz 20 0.302186 4 C pz + 25 0.301427 5 C pz 30 0.301427 6 C pz + 39 0.158392 11 C pz 44 0.158392 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.490450D-01 Symmetry=bu + MO Center= 1.6D-16, -6.1D-17, -8.2D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.255781 13 H s 46 -0.255781 14 H s + 4 0.248652 1 C py 9 0.248652 2 C py + 57 0.227236 17 H s 58 -0.227236 18 H s + 59 -0.218156 19 H s 60 0.218156 20 H s + 37 -0.213164 11 C px 42 -0.213164 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.260163D-01 Symmetry=ag + MO Center= 6.7D-17, -7.7D-17, -9.4D-21, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.283413 9 H s 34 0.283413 10 H s + 3 0.251202 1 C px 8 -0.251202 2 C px + 13 -0.225453 3 C px 18 0.225453 4 C px + 14 0.220393 3 C py 19 -0.220393 4 C py + 23 0.207454 5 C px 28 -0.207454 6 C px + + Vector 31 Occ=2.000000D+00 E=-4.184250D-01 Symmetry=ag + MO Center= 1.5D-16, -1.4D-16, 1.8D-19, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.218310 7 H s 32 -0.218310 8 H s + 38 0.216057 11 C py 43 -0.216057 12 C py + 4 0.212764 1 C py 9 -0.212764 2 C py + 23 0.210046 5 C px 28 -0.210046 6 C px + 3 0.205337 1 C px 8 -0.205337 2 C px + + Vector 32 Occ=2.000000D+00 E=-3.865863D-01 Symmetry=bg + MO Center= 0.0D+00, 0.0D+00, 4.7D-19, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.381256 11 C pz 44 -0.381256 12 C pz + 5 -0.313488 1 C pz 10 0.313488 2 C pz + 51 0.309399 15 C pz 56 -0.309399 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.264344D-01 Symmetry=au + MO Center= -7.1D-18, 5.2D-17, -5.3D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.426472 15 C pz 56 0.426472 16 C pz + 39 0.415410 11 C pz 44 0.415410 12 C pz + 15 -0.158023 3 C pz 20 -0.158023 4 C pz + 25 -0.158205 5 C pz 30 -0.158205 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.858064D-01 Symmetry=bg + MO Center= 2.6D-17, 2.5D-17, -4.9D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458778 3 C pz 20 -0.458778 4 C pz + 25 0.461008 5 C pz 30 -0.461008 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.331874D-01 Symmetry=bg + MO Center= 4.9D-18, 6.6D-17, -7.9D-21, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.419757 1 C pz 10 -0.419757 2 C pz + 51 0.351594 15 C pz 56 -0.351594 16 C pz + 15 0.233808 3 C pz 20 -0.233808 4 C pz + 25 -0.231138 5 C pz 30 0.231138 6 C pz + 39 0.217723 11 C pz 44 -0.217723 12 C pz + + Vector 36 Occ=0.000000D+00 E= 2.067082D-01 Symmetry=au + MO Center= 1.6D-17, 1.2D-16, -1.9D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.478242 1 C pz 10 0.478242 2 C pz + 51 -0.411954 15 C pz 56 -0.411954 16 C pz + 25 -0.283601 5 C pz 30 -0.283601 6 C pz + 15 -0.250659 3 C pz 20 -0.250659 4 C pz + 39 0.250595 11 C pz 44 0.250595 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.733059D-01 Symmetry=au + MO Center= 1.1D-17, -3.6D-17, 3.4D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.583538 3 C pz 20 0.583538 4 C pz + 25 -0.560242 5 C pz 30 -0.560242 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.180212D-01 Symmetry=bg + MO Center= 4.7D-17, -9.0D-18, 1.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.537587 15 C pz 56 0.537587 16 C pz + 39 0.531906 11 C pz 44 -0.531906 12 C pz + 15 0.221212 3 C pz 20 -0.221212 4 C pz + 25 -0.215609 5 C pz 30 0.215609 6 C pz + + Vector 39 Occ=0.000000D+00 E= 4.057343D-01 Symmetry=au + MO Center= 9.3D-17, 5.0D-16, 2.6D-19, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.538763 11 C pz 44 0.538763 12 C pz + 5 -0.473439 1 C pz 10 -0.473439 2 C pz + 51 -0.415108 15 C pz 56 -0.415108 16 C pz + 25 0.190222 5 C pz 30 0.190222 6 C pz + 15 0.162685 3 C pz 20 0.162685 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.378140D-01 Symmetry=bg + MO Center= 3.0D-17, -7.7D-17, -3.3D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545737 1 C pz 10 -0.545737 2 C pz + 25 0.479938 5 C pz 30 -0.479938 6 C pz + 15 -0.477486 3 C pz 20 0.477486 4 C pz + 39 0.274226 11 C pz 44 -0.274226 12 C pz + 51 -0.157267 15 C pz 56 0.157267 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.686409D-01 Symmetry=ag + MO Center= 3.2D-17, 1.5D-16, 7.7D-21, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.417124 7 H s 32 -0.417124 8 H s + 33 -0.416570 9 H s 34 -0.416570 10 H s + 2 0.397825 1 C s 7 0.397825 2 C s + 59 -0.351163 19 H s 60 -0.351163 20 H s + 38 -0.349122 11 C py 43 0.349122 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.833170D-01 Symmetry=bu + MO Center= -1.1D-16, -4.5D-16, -1.0D-21, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.432652 13 H s 46 -0.432652 14 H s + 37 0.356085 11 C px 42 0.356085 12 C px + 13 0.340298 3 C px 18 0.340298 4 C px + 57 -0.336113 17 H s 58 0.336113 18 H s + 59 0.321568 19 H s 60 -0.321568 20 H s + + Vector 43 Occ=0.000000D+00 E= 6.324720D-01 Symmetry=bu + MO Center= -8.1D-17, 6.3D-17, -3.8D-21, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.534931 11 C s 41 -0.534931 12 C s + 33 0.462578 9 H s 34 -0.462578 10 H s + 4 0.456371 1 C py 9 0.456371 2 C py + 24 0.334101 5 C py 29 0.334101 6 C py + 38 0.320710 11 C py 43 0.320710 12 C py + + Vector 44 Occ=0.000000D+00 E= 6.357706D-01 Symmetry=ag + MO Center= -1.9D-16, -2.0D-16, -1.4D-20, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.585193 13 H s 46 0.585193 14 H s + 36 -0.410415 11 C s 41 -0.410415 12 C s + 57 -0.389845 17 H s 58 -0.389845 18 H s + 12 0.386133 3 C s 17 0.386133 4 C s + 37 0.338138 11 C px 42 -0.338138 12 C px + + Vector 45 Occ=0.000000D+00 E= 6.829151D-01 Symmetry=ag + MO Center= -1.9D-16, 3.6D-16, 2.2D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.725178 15 C s 53 0.725178 16 C s + 22 0.569738 5 C s 27 0.569738 6 C s + 57 -0.557573 17 H s 58 -0.557573 18 H s + 12 -0.421039 3 C s 17 -0.421039 4 C s + 59 -0.380829 19 H s 60 -0.380829 20 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2578.219241431733 -1.132543407794 0.000000000000 + -1.132543407794 375.632883608758 0.000000000000 + 0.000000000000 0.000000000000 2953.852125040491 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.12 2.88 + 2 C 6 6.00 1.99 1.12 2.88 + 3 C 6 6.06 1.99 1.13 2.94 + 4 C 6 6.06 1.99 1.13 2.94 + 5 C 6 6.06 1.99 1.13 2.94 + 6 C 6 6.06 1.99 1.13 2.94 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.14 2.92 + 12 C 6 6.06 1.99 1.14 2.92 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.13 1.99 1.15 2.99 + 16 C 6 6.13 1.99 1.15 2.99 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.501692 0.000000 235.613502 + 2 1 1 0 0.091095 0.000000 -4.742366 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -39.161862 0.000000 1466.439539 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -43.440551 0.000000 0.000000 + + + Parallel integral file used 9 records with 0 large values + + Line search: + step= 1.00 grad=-2.0D-04 hess= 1.3D-04 energy= -379.777938 mode=downhill + new step= 0.75 predicted energy= -379.777946 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.22732703 1.39305994 0.00000000 + 2 C 6.0000 -0.22732703 -1.39305994 0.00000000 + 3 C 6.0000 1.28858813 0.48600962 0.00000000 + 4 C 6.0000 -1.28858813 -0.48600962 0.00000000 + 5 C 6.0000 1.06914242 -0.87777125 0.00000000 + 6 C 6.0000 -1.06914242 0.87777125 0.00000000 + 7 H 1.0000 2.30367289 0.86178527 0.00000000 + 8 H 1.0000 -2.30367289 -0.86178527 0.00000000 + 9 H 1.0000 1.91656174 -1.54916938 0.00000000 + 10 H 1.0000 -1.91656174 1.54916938 0.00000000 + 11 C 6.0000 -0.52199385 -2.85909544 0.00000000 + 12 C 6.0000 0.52199385 2.85909544 0.00000000 + 13 H 1.0000 -1.57886435 -3.10088834 0.00000000 + 14 H 1.0000 1.57886435 3.10088834 0.00000000 + 15 C 6.0000 0.35280473 -3.84018665 0.00000000 + 16 C 6.0000 -0.35280473 3.84018665 0.00000000 + 17 H 1.0000 1.42049646 -3.67660073 0.00000000 + 18 H 1.0000 -1.42049646 3.67660073 0.00000000 + 19 H 1.0000 0.03597108 -4.87352047 0.00000000 + 20 H 1.0000 -0.03597108 4.87352047 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 452.1592762032 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + Forming initial guess at 3.0s + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + + Starting SCF solution at 3.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.173D+05 #integrals = 3.523D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7779457972 2.79D-03 6.27D-04 3.0 + 2 -379.7779460159 2.12D-05 5.22D-06 3.1 + + + Final RHF results + ------------------ + + Total SCF energy = -379.777946015928 + One-electron energy = -1412.222317389933 + Two-electron energy = 580.285095170793 + Nuclear repulsion energy = 452.159276203212 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0410 + 2 -11.0409 + 3 -11.0323 + 4 -11.0323 + 5 -11.0290 + 6 -11.0289 + 7 -11.0284 + 8 -11.0283 + 9 -11.0179 + 10 -11.0179 + 11 -1.1069 + 12 -1.0318 + 13 -0.9884 + 14 -0.9611 + 15 -0.9227 + 16 -0.8066 + 17 -0.7714 + 18 -0.7330 + 19 -0.7073 + 20 -0.6393 + 21 -0.6152 + 22 -0.5777 + 23 -0.5639 + 24 -0.5629 + 25 -0.5326 + 26 -0.5073 + 27 -0.4981 + 28 -0.4774 + 29 -0.4490 + 30 -0.4259 + 31 -0.4185 + 32 -0.3868 + 33 -0.3267 + 34 -0.2858 + 35 -0.2330 + 36 0.2066 + 37 0.2734 + 38 0.3183 + 39 0.4060 + 40 0.5377 + 41 0.5689 + 42 0.5832 + 43 0.6326 + 44 0.6355 + 45 0.6823 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 11 Occ=2.000000D+00 E=-1.106855D+00 Symmetry=ag + MO Center= 3.6D-18, -1.6D-17, -1.7D-22, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.270978 1 C s 7 0.270978 2 C s + 12 0.245779 3 C s 17 0.245779 4 C s + 22 0.245679 5 C s 27 0.245679 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.031755D+00 Symmetry=bu + MO Center= -8.6D-18, 3.0D-17, -7.3D-37, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.295181 11 C s 41 -0.295181 12 C s + 2 -0.265047 1 C s 7 0.265047 2 C s + 48 0.215657 15 C s 53 -0.215657 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.883568D-01 Symmetry=ag + MO Center= -2.9D-18, 1.2D-16, -9.3D-36, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.313178 11 C s 41 0.313178 12 C s + 48 0.309220 15 C s 53 0.309220 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.610798D-01 Symmetry=bu + MO Center= 5.6D-17, 4.5D-17, 1.2D-23, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.354078 3 C s 17 -0.354078 4 C s + 22 0.321041 5 C s 27 -0.321041 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.227190D-01 Symmetry=bu + MO Center= -1.8D-17, -1.0D-16, 5.6D-37, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.283311 15 C s 53 -0.283311 16 C s + 2 0.279457 1 C s 7 -0.279457 2 C s + 22 -0.200177 5 C s 27 0.200177 6 C s + + Vector 16 Occ=2.000000D+00 E=-8.065744D-01 Symmetry=ag + MO Center= 1.4D-17, 3.7D-16, -1.1D-20, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.233234 5 C s 27 0.233234 6 C s + 48 0.226747 15 C s 53 0.226747 16 C s + 2 -0.207417 1 C s 7 -0.207417 2 C s + 14 -0.166951 3 C py 19 0.166951 4 C py + 36 -0.156251 11 C s 41 -0.156251 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.714319D-01 Symmetry=ag + MO Center= 9.2D-17, 1.3D-16, 1.2D-21, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.319439 3 C s 17 0.319439 4 C s + 3 0.189421 1 C px 8 -0.189421 2 C px + 24 0.174135 5 C py 29 -0.174135 6 C py + 31 0.172043 7 H s 32 0.172043 8 H s + 22 -0.165451 5 C s 27 -0.165451 6 C s + + Vector 18 Occ=2.000000D+00 E=-7.330410D-01 Symmetry=bu + MO Center= -1.4D-17, -7.8D-16, -1.1D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.293398 11 C s 41 -0.293398 12 C s + 48 -0.246703 15 C s 53 0.246703 16 C s + 45 0.177451 13 H s 46 -0.177451 14 H s + 57 -0.166288 17 H s 58 0.166288 18 H s + + Vector 19 Occ=2.000000D+00 E=-7.072519D-01 Symmetry=ag + MO Center= -9.4D-18, -4.1D-18, -1.9D-34, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.196161 5 C px 28 -0.196161 6 C px + 36 0.180242 11 C s 41 0.180242 12 C s + 13 0.178370 3 C px 18 -0.178370 4 C px + 33 0.171347 9 H s 34 0.171347 10 H s + 48 -0.162778 15 C s 53 -0.162778 16 C s + + Vector 20 Occ=2.000000D+00 E=-6.393082D-01 Symmetry=ag + MO Center= 3.3D-17, 1.1D-16, 4.6D-23, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.210371 15 C px 54 -0.210371 16 C px + 38 0.182588 11 C py 43 -0.182588 12 C py + 57 0.182010 17 H s 58 0.182010 18 H s + 45 -0.153917 13 H s 46 -0.153917 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.152351D-01 Symmetry=bu + MO Center= 5.8D-17, -3.1D-16, 4.2D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.215743 11 C px 42 0.215743 12 C px + 50 0.214998 15 C py 55 0.214998 16 C py + 14 0.188242 3 C py 19 0.188242 4 C py + 59 -0.187677 19 H s 60 0.187677 20 H s + 45 -0.156209 13 H s 46 0.156209 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.776710D-01 Symmetry=bu + MO Center= -3.0D-16, 6.9D-17, 1.9D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.234997 9 H s 34 -0.234997 10 H s + 31 -0.233769 7 H s 32 0.233769 8 H s + 13 -0.226608 3 C px 18 -0.226608 4 C px + 2 0.221251 1 C s 7 -0.221251 2 C s + 24 -0.179142 5 C py 29 -0.179142 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.638582D-01 Symmetry=bu + MO Center= 8.0D-19, 4.9D-17, 7.6D-36, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.257224 5 C px 28 0.257224 6 C px + 49 0.246430 15 C px 54 0.246430 16 C px + 3 -0.217026 1 C px 8 -0.217026 2 C px + 57 0.214861 17 H s 58 -0.214861 18 H s + 38 0.173250 11 C py 43 0.173250 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.628598D-01 Symmetry=ag + MO Center= -7.8D-17, 3.1D-16, -9.5D-20, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338156 15 C py 55 -0.338156 16 C py + 59 -0.265289 19 H s 60 -0.265289 20 H s + 37 0.252238 11 C px 42 -0.252238 12 C px + 45 -0.152103 13 H s 46 -0.152103 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.325889D-01 Symmetry=bu + MO Center= -2.5D-17, 7.9D-18, 2.5D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304286 3 C px 18 0.304286 4 C px + 31 0.256086 7 H s 32 -0.256086 8 H s + 24 -0.227528 5 C py 29 -0.227528 6 C py + 33 0.221271 9 H s 34 -0.221271 10 H s + 23 0.186535 5 C px 28 0.186535 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.072873D-01 Symmetry=bu + MO Center= 1.4D-17, 1.8D-16, 5.0D-22, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.239032 15 C py 55 -0.239032 16 C py + 14 0.224753 3 C py 19 0.224753 4 C py + 37 -0.209605 11 C px 42 -0.209605 12 C px + 24 -0.189267 5 C py 29 -0.189267 6 C py + 38 0.188283 11 C py 43 0.188283 12 C py + + Vector 27 Occ=2.000000D+00 E=-4.981434D-01 Symmetry=ag + MO Center= -9.4D-19, -1.6D-16, -3.5D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.296227 15 C px 54 -0.296227 16 C px + 57 0.268760 17 H s 58 0.268760 18 H s + 37 -0.206923 11 C px 42 0.206923 12 C px + 45 0.202023 13 H s 46 0.202023 14 H s + 31 -0.156815 7 H s 32 -0.156815 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.774320D-01 Symmetry=au + MO Center= 1.3D-17, 2.1D-17, 1.3D-20, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328851 1 C pz 10 0.328851 2 C pz + 15 0.302058 3 C pz 20 0.302058 4 C pz + 25 0.301287 5 C pz 30 0.301287 6 C pz + 39 0.158952 11 C pz 44 0.158952 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.490109D-01 Symmetry=bu + MO Center= 6.4D-18, -6.0D-17, 5.6D-36, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.255859 13 H s 46 -0.255859 14 H s + 4 0.248395 1 C py 9 0.248395 2 C py + 57 0.227470 17 H s 58 -0.227470 18 H s + 59 -0.218084 19 H s 60 0.218084 20 H s + 37 -0.213223 11 C px 42 -0.213223 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.258775D-01 Symmetry=ag + MO Center= 4.2D-18, 2.0D-17, -9.9D-21, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.282547 9 H s 34 0.282547 10 H s + 3 0.246244 1 C px 8 -0.246244 2 C px + 14 0.224430 3 C py 19 -0.224430 4 C py + 13 -0.221888 3 C px 18 0.221888 4 C px + 4 -0.205734 1 C py 9 0.205734 2 C py + + Vector 31 Occ=2.000000D+00 E=-4.185098D-01 Symmetry=ag + MO Center= 1.8D-16, 4.4D-16, 1.7D-19, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.221574 7 H s 32 -0.221574 8 H s + 23 0.215038 5 C px 28 -0.215038 6 C px + 3 0.211312 1 C px 8 -0.211312 2 C px + 38 0.211755 11 C py 43 -0.211755 12 C py + 4 0.207743 1 C py 9 -0.207743 2 C py + + Vector 32 Occ=2.000000D+00 E=-3.867880D-01 Symmetry=bg + MO Center= 0.0D+00, 0.0D+00, 4.6D-19, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.381582 11 C pz 44 -0.381582 12 C pz + 5 -0.312871 1 C pz 10 0.312871 2 C pz + 51 0.309808 15 C pz 56 -0.309808 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.266843D-01 Symmetry=au + MO Center= 1.4D-17, -4.2D-17, -4.1D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.426239 15 C pz 56 0.426239 16 C pz + 39 0.415134 11 C pz 44 0.415134 12 C pz + 15 -0.158487 3 C pz 20 -0.158487 4 C pz + 25 -0.158689 5 C pz 30 -0.158689 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.858023D-01 Symmetry=bg + MO Center= -2.1D-17, -1.1D-17, -8.7D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458789 3 C pz 20 -0.458789 4 C pz + 25 0.460961 5 C pz 30 -0.460961 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.330446D-01 Symmetry=bg + MO Center= 2.7D-17, 1.1D-16, -1.4D-21, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.420344 1 C pz 10 -0.420344 2 C pz + 51 0.351161 15 C pz 56 -0.351161 16 C pz + 15 0.233818 3 C pz 20 -0.233818 4 C pz + 25 -0.231485 5 C pz 30 0.231485 6 C pz + 39 0.217042 11 C pz 44 -0.217042 12 C pz + + Vector 36 Occ=0.000000D+00 E= 2.066170D-01 Symmetry=au + MO Center= -6.7D-18, -1.5D-16, 5.2D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.478780 1 C pz 10 0.478780 2 C pz + 51 -0.411571 15 C pz 56 -0.411571 16 C pz + 25 -0.283914 5 C pz 30 -0.283914 6 C pz + 15 -0.250566 3 C pz 20 -0.250566 4 C pz + 39 0.249875 11 C pz 44 0.249875 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.733630D-01 Symmetry=au + MO Center= 5.6D-17, -6.3D-18, 3.2D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.583625 3 C pz 20 0.583625 4 C pz + 25 -0.560123 5 C pz 30 -0.560123 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.183163D-01 Symmetry=bg + MO Center= 6.0D-17, -7.9D-18, 1.6D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.537558 15 C pz 56 0.537558 16 C pz + 39 0.531734 11 C pz 44 -0.531734 12 C pz + 15 0.221794 3 C pz 20 -0.221794 4 C pz + 25 -0.216143 5 C pz 30 0.216143 6 C pz + + Vector 39 Occ=0.000000D+00 E= 4.059818D-01 Symmetry=au + MO Center= -2.5D-17, 1.6D-16, 2.8D-19, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.539290 11 C pz 44 0.539290 12 C pz + 5 -0.472841 1 C pz 10 -0.472841 2 C pz + 51 -0.415749 15 C pz 56 -0.415749 16 C pz + 25 0.189782 5 C pz 30 0.189782 6 C pz + 15 0.162189 3 C pz 20 0.162189 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.376631D-01 Symmetry=bg + MO Center= 1.7D-17, 9.1D-17, -4.1D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545529 1 C pz 10 -0.545529 2 C pz + 25 0.479627 5 C pz 30 -0.479627 6 C pz + 15 -0.477217 3 C pz 20 0.477217 4 C pz + 39 0.274931 11 C pz 44 -0.274931 12 C pz + 51 -0.157896 15 C pz 56 0.157896 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.688910D-01 Symmetry=ag + MO Center= 6.6D-17, 1.2D-16, 4.1D-21, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.417897 7 H s 32 -0.417897 8 H s + 33 -0.417311 9 H s 34 -0.417311 10 H s + 2 0.397697 1 C s 7 0.397697 2 C s + 59 -0.351622 19 H s 60 -0.351622 20 H s + 38 -0.348667 11 C py 43 0.348667 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.832026D-01 Symmetry=bu + MO Center= 1.3D-17, 5.6D-17, 2.8D-22, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.434524 13 H s 46 -0.434524 14 H s + 37 0.355849 11 C px 42 0.355849 12 C px + 13 0.341731 3 C px 18 0.341731 4 C px + 57 -0.335652 17 H s 58 0.335652 18 H s + 59 0.319213 19 H s 60 -0.319213 20 H s + + Vector 43 Occ=0.000000D+00 E= 6.326170D-01 Symmetry=bu + MO Center= -4.9D-17, 9.9D-17, -5.2D-22, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.532708 11 C s 41 -0.532708 12 C s + 33 0.460301 9 H s 34 -0.460301 10 H s + 4 0.457464 1 C py 9 0.457464 2 C py + 24 0.333418 5 C py 29 0.333418 6 C py + 38 0.323095 11 C py 43 0.323095 12 C py + + Vector 44 Occ=0.000000D+00 E= 6.355275D-01 Symmetry=ag + MO Center= -1.8D-16, -5.0D-16, -5.1D-21, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.586287 13 H s 46 0.586287 14 H s + 36 -0.410106 11 C s 41 -0.410106 12 C s + 12 0.386825 3 C s 17 0.386825 4 C s + 57 -0.388242 17 H s 58 -0.388242 18 H s + 37 0.339558 11 C px 42 -0.339558 12 C px + + Vector 45 Occ=0.000000D+00 E= 6.822890D-01 Symmetry=ag + MO Center= 1.3D-17, 3.2D-16, 1.2D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.722469 15 C s 53 0.722469 16 C s + 22 0.571519 5 C s 27 0.571519 6 C s + 57 -0.558260 17 H s 58 -0.558260 18 H s + 12 -0.417703 3 C s 17 -0.417703 4 C s + 59 -0.378101 19 H s 60 -0.378101 20 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2577.189474434637 -1.481862183220 0.000000000000 + -1.481862183220 375.843264681391 0.000000000000 + 0.000000000000 0.000000000000 2953.032739116028 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.12 2.88 + 2 C 6 6.00 1.99 1.12 2.88 + 3 C 6 6.06 1.99 1.13 2.94 + 4 C 6 6.06 1.99 1.13 2.94 + 5 C 6 6.06 1.99 1.13 2.94 + 6 C 6 6.06 1.99 1.13 2.94 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.14 2.93 + 12 C 6 6.06 1.99 1.14 2.93 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.13 1.99 1.15 2.99 + 16 C 6 6.13 1.99 1.15 2.99 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.502741 0.000000 235.725539 + 2 1 1 0 0.101398 0.000000 -4.523542 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -39.159478 0.000000 1465.845385 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -43.440847 0.000000 0.000000 + + + Parallel integral file used 9 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + Divinylbenzene in STO-3G basis set + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.429586 2.632502 0.000000 -0.000188 0.000671 0.000000 + 2 C -0.429586 -2.632502 0.000000 0.000188 -0.000671 0.000000 + 3 C 2.435078 0.918425 0.000000 -0.000241 -0.000683 0.000000 + 4 C -2.435078 -0.918425 0.000000 0.000241 0.000683 0.000000 + 5 C 2.020386 -1.658747 0.000000 0.000156 0.000899 0.000000 + 6 C -2.020386 1.658747 0.000000 -0.000156 -0.000899 0.000000 + 7 H 4.353311 1.628538 0.000000 -0.000218 0.000076 0.000000 + 8 H -4.353311 -1.628538 0.000000 0.000218 -0.000076 0.000000 + 9 H 3.621777 -2.927506 0.000000 -0.000354 -0.000177 0.000000 + 10 H -3.621777 2.927506 0.000000 0.000354 0.000177 0.000000 + 11 C -0.986425 -5.402907 0.000000 -0.000820 0.001736 0.000000 + 12 C 0.986425 5.402907 0.000000 0.000820 -0.001736 0.000000 + 13 H -2.983621 -5.859829 0.000000 0.000275 -0.000224 0.000000 + 14 H 2.983621 5.859829 0.000000 -0.000275 0.000224 0.000000 + 15 C 0.666704 -7.256901 0.000000 0.000945 -0.001691 0.000000 + 16 C -0.666704 7.256901 0.000000 -0.000945 0.001691 0.000000 + 17 H 2.684349 -6.947768 0.000000 -0.000288 0.000292 0.000000 + 18 H -2.684349 6.947768 0.000000 0.000288 -0.000292 0.000000 + 19 H 0.067975 -9.209618 0.000000 -0.000118 0.000298 0.000000 + 20 H -0.067975 9.209618 0.000000 0.000118 -0.000298 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.31 | + ---------------------------------------- + | WALL | 0.00 | 0.32 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -379.77794602 -7.4D-05 0.00118 0.00023 0.00440 0.01818 3.8 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39607 -0.00013 + 2 Stretch 1 6 1.39512 -0.00032 + 3 Stretch 1 12 1.49536 -0.00040 + 4 Stretch 2 4 1.39607 -0.00013 + 5 Stretch 2 5 1.39512 -0.00032 + 6 Stretch 2 11 1.49536 -0.00040 + 7 Stretch 3 5 1.38132 -0.00056 + 8 Stretch 3 7 1.08241 -0.00018 + 9 Stretch 4 6 1.38132 -0.00056 + 10 Stretch 4 8 1.08241 -0.00018 + 11 Stretch 5 9 1.08115 -0.00017 + 12 Stretch 6 10 1.08115 -0.00017 + 13 Stretch 11 13 1.08418 -0.00022 + 14 Stretch 11 15 1.31446 0.00118 + 15 Stretch 12 14 1.08418 -0.00022 + 16 Stretch 12 16 1.31446 0.00118 + 17 Stretch 15 17 1.08015 -0.00024 + 18 Stretch 15 19 1.08082 -0.00025 + 19 Stretch 16 18 1.08015 -0.00024 + 20 Stretch 16 20 1.08082 -0.00025 + 21 Bend 1 3 5 121.37912 0.00008 + 22 Bend 1 3 7 119.16567 -0.00012 + 23 Bend 1 6 4 120.81671 0.00003 + 24 Bend 1 6 10 119.93511 -0.00021 + 25 Bend 1 12 14 114.25124 0.00010 + 26 Bend 1 12 16 126.91315 0.00009 + 27 Bend 2 4 6 121.37912 0.00008 + 28 Bend 2 4 8 119.16567 -0.00012 + 29 Bend 2 5 3 120.81671 0.00003 + 30 Bend 2 5 9 119.93511 -0.00021 + 31 Bend 2 11 13 114.25124 0.00010 + 32 Bend 2 11 15 126.91315 0.00009 + 33 Bend 3 1 6 117.80418 -0.00011 + 34 Bend 3 1 12 119.15544 -0.00001 + 35 Bend 3 5 9 119.24818 0.00018 + 36 Bend 4 2 5 117.80418 -0.00011 + 37 Bend 4 2 11 119.15544 -0.00001 + 38 Bend 4 6 10 119.24818 0.00018 + 39 Bend 5 2 11 123.04039 0.00011 + 40 Bend 5 3 7 119.45522 0.00004 + 41 Bend 6 1 12 123.04039 0.00011 + 42 Bend 6 4 8 119.45522 0.00004 + 43 Bend 11 15 17 123.01126 -0.00017 + 44 Bend 11 15 19 121.23170 -0.00002 + 45 Bend 12 16 18 123.01126 -0.00017 + 46 Bend 12 16 20 121.23170 -0.00002 + 47 Bend 13 11 15 118.83561 -0.00020 + 48 Bend 14 12 16 118.83561 -0.00020 + 49 Bend 17 15 19 115.75703 0.00019 + 50 Bend 18 16 20 115.75703 0.00019 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + Forming initial guess at 3.8s + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + + Starting SCF solution at 3.9s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.173D+05 #integrals = 3.523D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7779543111 3.20D-03 7.92D-04 3.8 + 2 -379.7779550125 2.03D-05 5.29D-06 3.9 + + + Final RHF results + ------------------ + + Total SCF energy = -379.777955012529 + One-electron energy = -1412.153753739531 + Two-electron energy = 580.252590971147 + Nuclear repulsion energy = 452.123207755855 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0409 + 2 -11.0409 + 3 -11.0324 + 4 -11.0324 + 5 -11.0289 + 6 -11.0288 + 7 -11.0284 + 8 -11.0283 + 9 -11.0180 + 10 -11.0180 + 11 -1.1067 + 12 -1.0317 + 13 -0.9884 + 14 -0.9609 + 15 -0.9227 + 16 -0.8064 + 17 -0.7713 + 18 -0.7330 + 19 -0.7072 + 20 -0.6391 + 21 -0.6151 + 22 -0.5776 + 23 -0.5638 + 24 -0.5629 + 25 -0.5325 + 26 -0.5074 + 27 -0.4981 + 28 -0.4773 + 29 -0.4486 + 30 -0.4260 + 31 -0.4182 + 32 -0.3868 + 33 -0.3269 + 34 -0.2856 + 35 -0.2332 + 36 0.2070 + 37 0.2732 + 38 0.3186 + 39 0.4061 + 40 0.5375 + 41 0.5684 + 42 0.5828 + 43 0.6323 + 44 0.6349 + 45 0.6824 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 11 Occ=2.000000D+00 E=-1.106654D+00 Symmetry=ag + MO Center= -7.2D-18, 4.6D-17, -9.8D-23, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.271040 1 C s 7 0.271040 2 C s + 12 0.245753 3 C s 17 0.245753 4 C s + 22 0.245633 5 C s 27 0.245633 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.031718D+00 Symmetry=bu + MO Center= 5.5D-19, -2.8D-17, 1.0D-21, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.295359 11 C s 41 -0.295359 12 C s + 2 -0.264621 1 C s 7 0.264621 2 C s + 48 0.216121 15 C s 53 -0.216121 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.884358D-01 Symmetry=ag + MO Center= 1.2D-17, 3.5D-17, 1.0D-21, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.313077 11 C s 41 0.313077 12 C s + 48 0.309299 15 C s 53 0.309299 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.609325D-01 Symmetry=bu + MO Center= 1.7D-17, 1.7D-17, -1.9D-21, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.354271 3 C s 17 -0.354271 4 C s + 22 0.320741 5 C s 27 -0.320741 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.226869D-01 Symmetry=bu + MO Center= -1.4D-17, -6.0D-17, 1.9D-37, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.282882 15 C s 53 -0.282882 16 C s + 2 0.279932 1 C s 7 -0.279932 2 C s + 22 -0.200868 5 C s 27 0.200868 6 C s + + Vector 16 Occ=2.000000D+00 E=-8.064084D-01 Symmetry=ag + MO Center= 4.1D-17, -1.4D-16, 1.4D-21, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.233466 5 C s 27 0.233466 6 C s + 48 0.226409 15 C s 53 0.226409 16 C s + 2 -0.207372 1 C s 7 -0.207372 2 C s + 14 -0.166928 3 C py 19 0.166928 4 C py + 36 -0.156349 11 C s 41 -0.156349 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.712747D-01 Symmetry=ag + MO Center= 5.0D-18, -2.5D-17, 4.3D-38, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.319588 3 C s 17 0.319588 4 C s + 3 0.189452 1 C px 8 -0.189452 2 C px + 24 0.173820 5 C py 29 -0.173820 6 C py + 31 0.172194 7 H s 32 0.172194 8 H s + 22 -0.165458 5 C s 27 -0.165458 6 C s + + Vector 18 Occ=2.000000D+00 E=-7.329502D-01 Symmetry=bu + MO Center= -3.0D-17, -5.9D-16, -1.0D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.293349 11 C s 41 -0.293349 12 C s + 48 -0.246639 15 C s 53 0.246639 16 C s + 45 0.177493 13 H s 46 -0.177493 14 H s + 57 -0.166391 17 H s 58 0.166391 18 H s + + Vector 19 Occ=2.000000D+00 E=-7.072298D-01 Symmetry=ag + MO Center= 1.4D-18, 3.4D-16, 2.3D-23, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.196015 5 C px 28 -0.196015 6 C px + 36 0.180383 11 C s 41 0.180383 12 C s + 13 0.178167 3 C px 18 -0.178167 4 C px + 33 0.171317 9 H s 34 0.171317 10 H s + 48 -0.162895 15 C s 53 -0.162895 16 C s + + Vector 20 Occ=2.000000D+00 E=-6.391285D-01 Symmetry=ag + MO Center= 3.3D-18, 8.0D-18, 1.5D-36, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.210582 15 C px 54 -0.210582 16 C px + 38 0.182874 11 C py 43 -0.182874 12 C py + 57 0.182015 17 H s 58 0.182015 18 H s + 45 -0.153442 13 H s 46 -0.153442 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.150846D-01 Symmetry=bu + MO Center= -1.1D-17, -1.2D-16, 5.6D-37, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.216132 11 C px 42 0.216132 12 C px + 50 0.215149 15 C py 55 0.215149 16 C py + 14 0.188168 3 C py 19 0.188168 4 C py + 59 -0.187496 19 H s 60 0.187496 20 H s + 45 -0.156488 13 H s 46 0.156488 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.776231D-01 Symmetry=bu + MO Center= -2.3D-16, 5.4D-17, 1.9D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.234658 7 H s 32 0.234658 8 H s + 33 0.234696 9 H s 34 -0.234696 10 H s + 13 -0.227224 3 C px 18 -0.227224 4 C px + 2 0.221308 1 C s 7 -0.221308 2 C s + 24 -0.178021 5 C py 29 -0.178021 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.638139D-01 Symmetry=bu + MO Center= 5.9D-19, 2.8D-17, -2.0D-21, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.257150 5 C px 28 0.257150 6 C px + 49 0.246928 15 C px 54 0.246928 16 C px + 3 -0.216750 1 C px 8 -0.216750 2 C px + 57 0.215142 17 H s 58 -0.215142 18 H s + 38 0.174090 11 C py 43 0.174090 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.628773D-01 Symmetry=ag + MO Center= -1.1D-16, 1.4D-16, -9.5D-20, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.337894 15 C py 55 -0.337894 16 C py + 59 -0.264555 19 H s 60 -0.264555 20 H s + 37 0.253563 11 C px 42 -0.253563 12 C px + 45 -0.153451 13 H s 46 -0.153451 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.325179D-01 Symmetry=bu + MO Center= -3.9D-17, 3.9D-17, 5.7D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304546 3 C px 18 0.304546 4 C px + 31 0.255629 7 H s 32 -0.255629 8 H s + 24 -0.226735 5 C py 29 -0.226735 6 C py + 33 0.220959 9 H s 34 -0.220959 10 H s + 23 0.186204 5 C px 28 0.186204 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.074061D-01 Symmetry=bu + MO Center= 8.0D-18, -4.2D-17, -5.2D-35, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.237948 15 C py 55 -0.237948 16 C py + 14 0.226865 3 C py 19 0.226865 4 C py + 37 -0.210150 11 C px 42 -0.210150 12 C px + 24 -0.192005 5 C py 29 -0.192005 6 C py + 38 0.186299 11 C py 43 0.186299 12 C py + + Vector 27 Occ=2.000000D+00 E=-4.981034D-01 Symmetry=ag + MO Center= -4.6D-17, 6.5D-18, 1.1D-22, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295899 15 C px 54 -0.295899 16 C px + 57 0.268745 17 H s 58 0.268745 18 H s + 37 -0.205395 11 C px 42 0.205395 12 C px + 45 0.201220 13 H s 46 0.201220 14 H s + 31 -0.156903 7 H s 32 -0.156903 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.772651D-01 Symmetry=au + MO Center= -2.3D-17, 3.5D-17, 1.1D-20, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328899 1 C pz 10 0.328899 2 C pz + 15 0.302001 3 C pz 20 0.302001 4 C pz + 25 0.301195 5 C pz 30 0.301195 6 C pz + 39 0.159135 11 C pz 44 0.159135 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.486298D-01 Symmetry=bu + MO Center= -1.6D-17, -1.5D-17, -7.2D-35, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.255263 13 H s 46 -0.255263 14 H s + 4 0.249193 1 C py 9 0.249193 2 C py + 57 0.227201 17 H s 58 -0.227201 18 H s + 59 -0.218870 19 H s 60 0.218870 20 H s + 37 -0.212205 11 C px 42 -0.212205 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.259545D-01 Symmetry=ag + MO Center= 5.1D-17, 8.8D-18, -3.1D-20, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.283961 9 H s 34 0.283961 10 H s + 3 0.255444 1 C px 8 -0.255444 2 C px + 13 -0.228382 3 C px 18 0.228382 4 C px + 14 0.216875 3 C py 19 -0.216875 4 C py + 23 0.211741 5 C px 28 -0.211741 6 C px + + Vector 31 Occ=2.000000D+00 E=-4.181829D-01 Symmetry=ag + MO Center= 1.1D-16, 1.7D-16, 1.9D-19, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.219652 11 C py 43 -0.219652 12 C py + 4 0.216975 1 C py 9 -0.216975 2 C py + 31 -0.215098 7 H s 32 -0.215098 8 H s + 23 0.205614 5 C px 28 -0.205614 6 C px + 3 0.199802 1 C px 8 -0.199802 2 C px + + Vector 32 Occ=2.000000D+00 E=-3.868371D-01 Symmetry=bg + MO Center= 0.0D+00, 0.0D+00, 4.5D-19, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.381753 11 C pz 44 -0.381753 12 C pz + 5 -0.312311 1 C pz 10 0.312311 2 C pz + 51 0.310279 15 C pz 56 -0.310279 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.269036D-01 Symmetry=au + MO Center= -1.5D-17, -4.2D-17, -5.1D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.426196 15 C pz 56 0.426196 16 C pz + 39 0.414993 11 C pz 44 0.414993 12 C pz + 15 -0.158557 3 C pz 20 -0.158557 4 C pz + 25 -0.158699 5 C pz 30 -0.158699 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.855845D-01 Symmetry=bg + MO Center= 2.8D-17, -1.0D-17, -6.0D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458996 3 C pz 20 -0.458996 4 C pz + 25 0.460826 5 C pz 30 -0.460826 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.332358D-01 Symmetry=bg + MO Center= 1.4D-17, 9.3D-18, 5.2D-21, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.420736 1 C pz 10 -0.420736 2 C pz + 51 0.350548 15 C pz 56 -0.350548 16 C pz + 15 0.233595 3 C pz 20 -0.233595 4 C pz + 25 -0.232032 5 C pz 30 0.232032 6 C pz + 39 0.216674 11 C pz 44 -0.216674 12 C pz + + Vector 36 Occ=0.000000D+00 E= 2.069561D-01 Symmetry=au + MO Center= 2.2D-17, -4.5D-17, 1.5D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.479160 1 C pz 10 0.479160 2 C pz + 51 -0.411118 15 C pz 56 -0.411118 16 C pz + 25 -0.284369 5 C pz 30 -0.284369 6 C pz + 15 -0.250578 3 C pz 20 -0.250578 4 C pz + 39 0.249778 11 C pz 44 0.249778 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.731505D-01 Symmetry=au + MO Center= 3.5D-18, 2.9D-17, 2.4D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.583566 3 C pz 20 0.583566 4 C pz + 25 -0.559971 5 C pz 30 -0.559971 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.186101D-01 Symmetry=bg + MO Center= -4.4D-18, -5.9D-18, 2.1D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.537697 15 C pz 56 0.537697 16 C pz + 39 0.531787 11 C pz 44 -0.531787 12 C pz + 15 0.221776 3 C pz 20 -0.221776 4 C pz + 25 -0.216153 5 C pz 30 0.216153 6 C pz + + Vector 39 Occ=0.000000D+00 E= 4.060614D-01 Symmetry=au + MO Center= -1.7D-17, 1.5D-16, 1.4D-19, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.539442 11 C pz 44 0.539442 12 C pz + 5 -0.472314 1 C pz 10 -0.472314 2 C pz + 51 -0.416297 15 C pz 56 -0.416297 16 C pz + 25 0.189498 5 C pz 30 0.189498 6 C pz + 15 0.162258 3 C pz 20 0.162258 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.374970D-01 Symmetry=bg + MO Center= -1.7D-16, -3.9D-17, -4.3D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545458 1 C pz 10 -0.545458 2 C pz + 15 -0.477098 3 C pz 20 0.477098 4 C pz + 25 0.479452 5 C pz 30 -0.479452 6 C pz + 39 0.274984 11 C pz 44 -0.274984 12 C pz + 51 -0.158188 15 C pz 56 0.158188 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.684402D-01 Symmetry=ag + MO Center= 3.2D-17, 7.5D-17, 4.2D-21, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.416641 7 H s 32 -0.416641 8 H s + 33 -0.415466 9 H s 34 -0.415466 10 H s + 2 0.396051 1 C s 7 0.396051 2 C s + 59 -0.352161 19 H s 60 -0.352161 20 H s + 38 -0.349638 11 C py 43 0.349638 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.827521D-01 Symmetry=bu + MO Center= -1.1D-16, -1.7D-17, 1.9D-22, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.433702 13 H s 46 -0.433702 14 H s + 37 0.355585 11 C px 42 0.355585 12 C px + 13 0.338735 3 C px 18 0.338735 4 C px + 57 -0.337814 17 H s 58 0.337814 18 H s + 59 0.322159 19 H s 60 -0.322159 20 H s + + Vector 43 Occ=0.000000D+00 E= 6.323190D-01 Symmetry=bu + MO Center= 6.1D-17, -3.7D-17, -5.0D-22, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.533464 11 C s 41 -0.533464 12 C s + 33 0.462998 9 H s 34 -0.462998 10 H s + 4 0.456079 1 C py 9 0.456079 2 C py + 24 0.334681 5 C py 29 0.334681 6 C py + 38 0.320758 11 C py 43 0.320758 12 C py + + Vector 44 Occ=0.000000D+00 E= 6.348876D-01 Symmetry=ag + MO Center= -1.5D-16, -1.6D-15, -4.9D-21, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.583303 13 H s 46 0.583303 14 H s + 36 -0.409943 11 C s 41 -0.409943 12 C s + 57 -0.390206 17 H s 58 -0.390206 18 H s + 12 0.386370 3 C s 17 0.386370 4 C s + 37 0.336257 11 C px 42 -0.336257 12 C px + + Vector 45 Occ=0.000000D+00 E= 6.824439D-01 Symmetry=ag + MO Center= 9.8D-17, 1.8D-16, 1.2D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.721856 15 C s 53 0.721856 16 C s + 22 0.572302 5 C s 27 0.572302 6 C s + 57 -0.554787 17 H s 58 -0.554787 18 H s + 12 -0.420239 3 C s 17 -0.420239 4 C s + 59 -0.380134 19 H s 60 -0.380134 20 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2576.837745214490 -1.554370059668 0.000000000000 + -1.554370059668 376.127728822545 0.000000000000 + 0.000000000000 0.000000000000 2952.965474037034 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.12 2.88 + 2 C 6 6.00 1.99 1.12 2.88 + 3 C 6 6.06 1.99 1.13 2.94 + 4 C 6 6.06 1.99 1.13 2.94 + 5 C 6 6.06 1.99 1.13 2.94 + 6 C 6 6.06 1.99 1.13 2.94 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.14 2.93 + 12 C 6 6.06 1.99 1.14 2.93 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.13 1.99 1.15 2.99 + 16 C 6 6.13 1.99 1.15 2.99 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.488927 0.000000 235.917151 + 2 1 1 0 0.092490 0.000000 -4.521145 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -39.169836 0.000000 1465.644946 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -43.441840 0.000000 0.000000 + + + Parallel integral file used 9 records with 0 large values + + Line search: + step= 1.00 grad=-1.8D-05 hess= 8.9D-06 energy= -379.777955 mode=accept + new step= 1.00 predicted energy= -379.777955 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.22793038 1.39275351 0.00000000 + 2 C 6.0000 -0.22793038 -1.39275351 0.00000000 + 3 C 6.0000 1.28926244 0.48584793 0.00000000 + 4 C 6.0000 -1.28926244 -0.48584793 0.00000000 + 5 C 6.0000 1.06906799 -0.87846357 0.00000000 + 6 C 6.0000 -1.06906799 0.87846357 0.00000000 + 7 H 1.0000 2.30489717 0.86064400 0.00000000 + 8 H 1.0000 -2.30489717 -0.86064400 0.00000000 + 9 H 1.0000 1.91764263 -1.54869754 0.00000000 + 10 H 1.0000 -1.91764263 1.54869754 0.00000000 + 11 C 6.0000 -0.52228179 -2.85961381 0.00000000 + 12 C 6.0000 0.52228179 2.85961381 0.00000000 + 13 H 1.0000 -1.57970648 -3.10010258 0.00000000 + 14 H 1.0000 1.57970648 3.10010258 0.00000000 + 15 C 6.0000 0.35279638 -3.83931539 0.00000000 + 16 C 6.0000 -0.35279638 3.83931539 0.00000000 + 17 H 1.0000 1.42098800 -3.67698978 0.00000000 + 18 H 1.0000 -1.42098800 3.67698978 0.00000000 + 19 H 1.0000 0.03724867 -4.87336689 0.00000000 + 20 H 1.0000 -0.03724867 4.87336689 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 452.1232077559 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + The SCF is already converged + + Total SCF energy = -379.777955012529 + + NWChem Gradients Module + ----------------------- + + + Divinylbenzene in STO-3G basis set + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.430726 2.631923 0.000000 0.000062 -0.000072 0.000000 + 2 C -0.430726 -2.631923 0.000000 -0.000062 0.000072 0.000000 + 3 C 2.436353 0.918119 0.000000 0.000013 0.000061 0.000000 + 4 C -2.436353 -0.918119 0.000000 -0.000013 -0.000061 0.000000 + 5 C 2.020246 -1.660055 0.000000 -0.000000 -0.000085 0.000000 + 6 C -2.020246 1.660055 0.000000 0.000000 0.000085 0.000000 + 7 H 4.355624 1.626381 0.000000 -0.000010 0.000013 0.000000 + 8 H -4.355624 -1.626381 0.000000 0.000010 -0.000013 0.000000 + 9 H 3.623819 -2.926614 0.000000 -0.000001 -0.000020 0.000000 + 10 H -3.623819 2.926614 0.000000 0.000001 0.000020 0.000000 + 11 C -0.986969 -5.403887 0.000000 0.000096 -0.000001 0.000000 + 12 C 0.986969 5.403887 0.000000 -0.000096 0.000001 0.000000 + 13 H -2.985212 -5.858344 0.000000 -0.000022 0.000007 0.000000 + 14 H 2.985212 5.858344 0.000000 0.000022 -0.000007 0.000000 + 15 C 0.666688 -7.255254 0.000000 -0.000026 -0.000012 0.000000 + 16 C -0.666688 7.255254 0.000000 0.000026 0.000012 0.000000 + 17 H 2.685278 -6.948503 0.000000 0.000041 0.000008 0.000000 + 18 H -2.685278 6.948503 0.000000 -0.000041 -0.000008 0.000000 + 19 H 0.070390 -9.209328 0.000000 -0.000027 0.000019 0.000000 + 20 H -0.070390 9.209328 0.000000 0.000027 -0.000019 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.31 | + ---------------------------------------- + | WALL | 0.00 | 0.32 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -379.77795501 -9.0D-06 0.00004 0.00002 0.00110 0.00242 4.6 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39603 -0.00002 + 2 Stretch 1 6 1.39524 -0.00002 + 3 Stretch 1 12 1.49610 -0.00003 + 4 Stretch 2 4 1.39603 -0.00002 + 5 Stretch 2 5 1.39524 -0.00002 + 6 Stretch 2 11 1.49610 -0.00003 + 7 Stretch 3 5 1.38197 0.00004 + 8 Stretch 3 7 1.08258 -0.00000 + 9 Stretch 4 6 1.38197 0.00004 + 10 Stretch 4 8 1.08258 -0.00000 + 11 Stretch 5 9 1.08134 0.00001 + 12 Stretch 6 10 1.08134 0.00001 + 13 Stretch 11 13 1.08443 0.00002 + 14 Stretch 11 15 1.31361 -0.00002 + 15 Stretch 12 14 1.08443 0.00002 + 16 Stretch 12 16 1.31361 -0.00002 + 17 Stretch 15 17 1.08045 0.00004 + 18 Stretch 15 19 1.08113 -0.00001 + 19 Stretch 16 18 1.08045 0.00004 + 20 Stretch 16 20 1.08113 -0.00001 + 21 Bend 1 3 5 121.34556 -0.00001 + 22 Bend 1 3 7 119.23080 -0.00000 + 23 Bend 1 6 4 120.79772 -0.00002 + 24 Bend 1 6 10 120.06761 -0.00000 + 25 Bend 1 12 14 114.15948 -0.00002 + 26 Bend 1 12 16 126.88178 0.00002 + 27 Bend 2 4 6 121.34556 -0.00001 + 28 Bend 2 4 8 119.23080 -0.00000 + 29 Bend 2 5 3 120.79772 -0.00002 + 30 Bend 2 5 9 120.06761 -0.00000 + 31 Bend 2 11 13 114.15948 -0.00002 + 32 Bend 2 11 15 126.88178 0.00002 + 33 Bend 3 1 6 117.85672 0.00003 + 34 Bend 3 1 12 119.16710 0.00001 + 35 Bend 3 5 9 119.13467 0.00002 + 36 Bend 4 2 5 117.85672 0.00003 + 37 Bend 4 2 11 119.16710 0.00001 + 38 Bend 4 6 10 119.13467 0.00002 + 39 Bend 5 2 11 122.97618 -0.00004 + 40 Bend 5 3 7 119.42364 0.00001 + 41 Bend 6 1 12 122.97618 -0.00004 + 42 Bend 6 4 8 119.42364 0.00001 + 43 Bend 11 15 17 123.13078 0.00001 + 44 Bend 11 15 19 121.25857 -0.00002 + 45 Bend 12 16 18 123.13078 0.00001 + 46 Bend 12 16 20 121.25857 -0.00002 + 47 Bend 13 11 15 118.95875 -0.00001 + 48 Bend 14 12 16 118.95875 -0.00001 + 49 Bend 17 15 19 115.61065 0.00001 + 50 Bend 18 16 20 115.61065 0.00001 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + Forming initial guess at 4.7s + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + + Starting SCF solution at 4.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.173D+05 #integrals = 3.523D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7779555172 5.35D-04 1.16D-04 4.6 + 2 -379.7779551101 2.00D-05 5.28D-06 4.7 + + + Final RHF results + ------------------ + + Total SCF energy = -379.777955110136 + One-electron energy = -1412.141540797475 + Two-electron energy = 580.246505274367 + Nuclear repulsion energy = 452.117080412971 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0409 + 2 -11.0409 + 3 -11.0324 + 4 -11.0324 + 5 -11.0289 + 6 -11.0288 + 7 -11.0283 + 8 -11.0283 + 9 -11.0180 + 10 -11.0180 + 11 -1.1066 + 12 -1.0317 + 13 -0.9884 + 14 -0.9609 + 15 -0.9227 + 16 -0.8064 + 17 -0.7712 + 18 -0.7330 + 19 -0.7072 + 20 -0.6391 + 21 -0.6151 + 22 -0.5776 + 23 -0.5638 + 24 -0.5629 + 25 -0.5325 + 26 -0.5074 + 27 -0.4981 + 28 -0.4773 + 29 -0.4487 + 30 -0.4259 + 31 -0.4182 + 32 -0.3868 + 33 -0.3269 + 34 -0.2856 + 35 -0.2332 + 36 0.2069 + 37 0.2732 + 38 0.3186 + 39 0.4060 + 40 0.5375 + 41 0.5684 + 42 0.5828 + 43 0.6323 + 44 0.6349 + 45 0.6825 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 11 Occ=2.000000D+00 E=-1.106644D+00 Symmetry=ag + MO Center= 6.9D-18, -3.2D-17, -9.2D-23, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.271028 1 C s 7 0.271028 2 C s + 12 0.245765 3 C s 17 0.245765 4 C s + 22 0.245643 5 C s 27 0.245643 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.031709D+00 Symmetry=bu + MO Center= 6.4D-19, -1.0D-16, 2.8D-37, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.295371 11 C s 41 -0.295371 12 C s + 2 -0.264604 1 C s 7 0.264604 2 C s + 48 0.216147 15 C s 53 -0.216147 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.884409D-01 Symmetry=ag + MO Center= 6.6D-18, -1.4D-16, 1.0D-21, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.313083 11 C s 41 0.313083 12 C s + 48 0.309297 15 C s 53 0.309297 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.609290D-01 Symmetry=bu + MO Center= 4.1D-17, -3.7D-17, 5.3D-24, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.354259 3 C s 17 -0.354259 4 C s + 22 0.320758 5 C s 27 -0.320758 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.226844D-01 Symmetry=bu + MO Center= -1.6D-17, -6.0D-17, -7.0D-24, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.282854 15 C s 53 -0.282854 16 C s + 2 0.279962 1 C s 7 -0.279962 2 C s + 22 -0.200871 5 C s 27 0.200871 6 C s + + Vector 16 Occ=2.000000D+00 E=-8.064080D-01 Symmetry=ag + MO Center= 5.4D-17, 3.2D-17, -6.6D-37, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.233406 5 C s 27 0.233406 6 C s + 48 0.226453 15 C s 53 0.226453 16 C s + 2 -0.207423 1 C s 7 -0.207423 2 C s + 14 -0.166918 3 C py 19 0.166918 4 C py + 36 -0.156353 11 C s 41 -0.156353 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.712472D-01 Symmetry=ag + MO Center= -7.4D-18, 6.3D-17, 2.8D-23, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.319593 3 C s 17 0.319593 4 C s + 3 0.189471 1 C px 8 -0.189471 2 C px + 24 0.173832 5 C py 29 -0.173832 6 C py + 31 0.172224 7 H s 32 0.172224 8 H s + 22 -0.165499 5 C s 27 -0.165499 6 C s + + Vector 18 Occ=2.000000D+00 E=-7.329704D-01 Symmetry=bu + MO Center= 3.2D-17, -5.1D-16, -9.9D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.293348 11 C s 41 -0.293348 12 C s + 48 -0.246645 15 C s 53 0.246645 16 C s + 45 0.177498 13 H s 46 -0.177498 14 H s + 57 -0.166398 17 H s 58 0.166398 18 H s + + Vector 19 Occ=2.000000D+00 E=-7.072447D-01 Symmetry=ag + MO Center= -1.2D-17, 3.8D-16, -4.0D-24, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.195982 5 C px 28 -0.195982 6 C px + 36 0.180435 11 C s 41 0.180435 12 C s + 13 0.178105 3 C px 18 -0.178105 4 C px + 33 0.171312 9 H s 34 0.171312 10 H s + 48 -0.162921 15 C s 53 -0.162921 16 C s + + Vector 20 Occ=2.000000D+00 E=-6.391354D-01 Symmetry=ag + MO Center= 2.5D-17, 9.8D-17, 2.2D-24, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.210542 15 C px 54 -0.210542 16 C px + 38 0.182888 11 C py 43 -0.182888 12 C py + 57 0.181959 17 H s 58 0.181959 18 H s + 45 -0.153426 13 H s 46 -0.153426 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.150835D-01 Symmetry=bu + MO Center= -5.2D-17, -8.4D-17, 2.1D-39, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.216160 11 C px 42 0.216160 12 C px + 50 0.215187 15 C py 55 0.215187 16 C py + 14 0.188104 3 C py 19 0.188104 4 C py + 59 -0.187518 19 H s 60 0.187518 20 H s + 45 -0.156516 13 H s 46 0.156516 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.776098D-01 Symmetry=bu + MO Center= -4.1D-16, 5.8D-17, 1.9D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.234597 7 H s 32 0.234597 8 H s + 33 0.234610 9 H s 34 -0.234610 10 H s + 13 -0.227179 3 C px 18 -0.227179 4 C px + 2 0.221229 1 C s 7 -0.221229 2 C s + 24 -0.178094 5 C py 29 -0.178094 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.638130D-01 Symmetry=bu + MO Center= 3.1D-17, -2.1D-17, -1.1D-21, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.257180 5 C px 28 0.257180 6 C px + 49 0.246867 15 C px 54 0.246867 16 C px + 3 -0.216648 1 C px 8 -0.216648 2 C px + 57 0.215087 17 H s 58 -0.215087 18 H s + 38 0.174035 11 C py 43 0.174035 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.628886D-01 Symmetry=ag + MO Center= -9.6D-17, 1.3D-16, -9.5D-20, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.337869 15 C py 55 -0.337869 16 C py + 59 -0.264527 19 H s 60 -0.264527 20 H s + 37 0.253584 11 C px 42 -0.253584 12 C px + 45 -0.153484 13 H s 46 -0.153484 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.324986D-01 Symmetry=bu + MO Center= -2.3D-17, 2.3D-17, 5.5D-21, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.304551 3 C px 18 0.304551 4 C px + 31 0.255648 7 H s 32 -0.255648 8 H s + 24 -0.226739 5 C py 29 -0.226739 6 C py + 33 0.220992 9 H s 34 -0.220992 10 H s + 23 0.186285 5 C px 28 0.186285 6 C px + + Vector 26 Occ=2.000000D+00 E=-5.074034D-01 Symmetry=bu + MO Center= -2.1D-17, -3.4D-16, -4.1D-23, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.237851 15 C py 55 -0.237851 16 C py + 14 0.226865 3 C py 19 0.226865 4 C py + 37 -0.210175 11 C px 42 -0.210175 12 C px + 24 -0.191971 5 C py 29 -0.191971 6 C py + 38 0.186276 11 C py 43 0.186276 12 C py + + Vector 27 Occ=2.000000D+00 E=-4.981101D-01 Symmetry=ag + MO Center= -6.3D-17, -3.9D-17, -3.3D-35, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295931 15 C px 54 -0.295931 16 C px + 57 0.268763 17 H s 58 0.268763 18 H s + 37 -0.205387 11 C px 42 0.205387 12 C px + 45 0.201213 13 H s 46 0.201213 14 H s + 31 -0.156858 7 H s 32 -0.156858 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.772560D-01 Symmetry=au + MO Center= 2.0D-17, 9.2D-18, 1.1D-20, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.328887 1 C pz 10 0.328887 2 C pz + 15 0.302011 3 C pz 20 0.302011 4 C pz + 25 0.301207 5 C pz 30 0.301207 6 C pz + 39 0.159126 11 C pz 44 0.159126 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.486543D-01 Symmetry=bu + MO Center= 7.6D-17, -3.0D-16, 1.0D-23, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.255187 13 H s 46 -0.255187 14 H s + 4 0.249211 1 C py 9 0.249211 2 C py + 57 0.227221 17 H s 58 -0.227221 18 H s + 59 -0.218924 19 H s 60 0.218924 20 H s + 37 -0.212139 11 C px 42 -0.212139 12 C px + + Vector 30 Occ=2.000000D+00 E=-4.259206D-01 Symmetry=ag + MO Center= 6.4D-17, 1.5D-17, -9.0D-21, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.283935 9 H s 34 0.283935 10 H s + 3 0.255245 1 C px 8 -0.255245 2 C px + 13 -0.228238 3 C px 18 0.228238 4 C px + 14 0.217065 3 C py 19 -0.217065 4 C py + 23 0.211551 5 C px 28 -0.211551 6 C px + + Vector 31 Occ=2.000000D+00 E=-4.182029D-01 Symmetry=ag + MO Center= 3.1D-16, 3.3D-16, -1.8D-21, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.219474 11 C py 43 -0.219474 12 C py + 4 0.216754 1 C py 9 -0.216754 2 C py + 31 -0.215280 7 H s 32 -0.215280 8 H s + 23 0.205813 5 C px 28 -0.205813 6 C px + 3 0.200084 1 C px 8 -0.200084 2 C px + + Vector 32 Occ=2.000000D+00 E=-3.868289D-01 Symmetry=bg + MO Center= 0.0D+00, 0.0D+00, 4.5D-19, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.381768 11 C pz 44 -0.381768 12 C pz + 5 -0.312290 1 C pz 10 0.312290 2 C pz + 51 0.310302 15 C pz 56 -0.310302 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.269088D-01 Symmetry=au + MO Center= -4.2D-18, -3.1D-17, -3.0D-20, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.426190 15 C pz 56 0.426190 16 C pz + 39 0.415001 11 C pz 44 0.415001 12 C pz + 15 -0.158548 3 C pz 20 -0.158548 4 C pz + 25 -0.158700 5 C pz 30 -0.158700 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.855873D-01 Symmetry=bg + MO Center= -1.7D-18, 4.0D-17, -6.1D-20, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.458980 3 C pz 20 -0.458980 4 C pz + 25 0.460839 5 C pz 30 -0.460839 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.332302D-01 Symmetry=bg + MO Center= 7.2D-18, -1.3D-16, 5.2D-21, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.420759 1 C pz 10 -0.420759 2 C pz + 51 0.350519 15 C pz 56 -0.350519 16 C pz + 15 0.233620 3 C pz 20 -0.233620 4 C pz + 25 -0.232023 5 C pz 30 0.232023 6 C pz + 39 0.216659 11 C pz 44 -0.216659 12 C pz + + Vector 36 Occ=0.000000D+00 E= 2.069474D-01 Symmetry=au + MO Center= -6.6D-17, 1.1D-16, 1.6D-20, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.479185 1 C pz 10 0.479185 2 C pz + 51 -0.411109 15 C pz 56 -0.411109 16 C pz + 25 -0.284375 5 C pz 30 -0.284375 6 C pz + 15 -0.250545 3 C pz 20 -0.250545 4 C pz + 39 0.249755 11 C pz 44 0.249755 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.731783D-01 Symmetry=au + MO Center= -5.8D-18, -1.8D-17, -7.8D-21, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.583592 3 C pz 20 0.583592 4 C pz + 25 -0.559958 5 C pz 30 -0.559958 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.186016D-01 Symmetry=bg + MO Center= 2.9D-17, -3.9D-17, 2.1D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.537711 15 C pz 56 0.537711 16 C pz + 39 0.531794 11 C pz 44 -0.531794 12 C pz + 15 0.221752 3 C pz 20 -0.221752 4 C pz + 25 -0.216118 5 C pz 30 0.216118 6 C pz + + Vector 39 Occ=0.000000D+00 E= 4.060358D-01 Symmetry=au + MO Center= 7.3D-17, -4.4D-16, 8.3D-20, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.539444 11 C pz 44 0.539444 12 C pz + 5 -0.472288 1 C pz 10 -0.472288 2 C pz + 51 -0.416310 15 C pz 56 -0.416310 16 C pz + 25 0.189509 5 C pz 30 0.189509 6 C pz + 15 0.162211 3 C pz 20 0.162211 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.374914D-01 Symmetry=bg + MO Center= -1.6D-16, 1.2D-16, -4.3D-18, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.545444 1 C pz 10 -0.545444 2 C pz + 15 -0.477115 3 C pz 20 0.477115 4 C pz + 25 0.479468 5 C pz 30 -0.479468 6 C pz + 39 0.274952 11 C pz 44 -0.274952 12 C pz + 51 -0.158159 15 C pz 56 0.158159 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.684326D-01 Symmetry=ag + MO Center= 4.1D-17, -3.6D-17, 4.2D-21, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.416717 7 H s 32 -0.416717 8 H s + 33 -0.415437 9 H s 34 -0.415437 10 H s + 2 0.396267 1 C s 7 0.396267 2 C s + 59 -0.352099 19 H s 60 -0.352099 20 H s + 38 -0.349672 11 C py 43 0.349672 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.827712D-01 Symmetry=bu + MO Center= 9.6D-17, 2.1D-16, 1.9D-22, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.433624 13 H s 46 -0.433624 14 H s + 37 0.355585 11 C px 42 0.355585 12 C px + 13 0.338729 3 C px 18 0.338729 4 C px + 57 -0.337740 17 H s 58 0.337740 18 H s + 59 0.322375 19 H s 60 -0.322375 20 H s + + Vector 43 Occ=0.000000D+00 E= 6.322689D-01 Symmetry=bu + MO Center= 3.0D-17, -1.8D-16, -4.1D-22, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.533810 11 C s 41 -0.533810 12 C s + 33 0.462623 9 H s 34 -0.462623 10 H s + 4 0.456063 1 C py 9 0.456063 2 C py + 24 0.334348 5 C py 29 0.334348 6 C py + 38 0.320880 11 C py 43 0.320880 12 C py + + Vector 44 Occ=0.000000D+00 E= 6.348990D-01 Symmetry=ag + MO Center= 3.8D-17, -9.4D-16, -4.9D-21, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.583492 13 H s 46 0.583492 14 H s + 36 -0.410017 11 C s 41 -0.410017 12 C s + 57 -0.389771 17 H s 58 -0.389771 18 H s + 12 0.386682 3 C s 17 0.386682 4 C s + 37 0.336442 11 C px 42 -0.336442 12 C px + + Vector 45 Occ=0.000000D+00 E= 6.824552D-01 Symmetry=ag + MO Center= -1.3D-16, -4.1D-16, 1.2D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.721591 15 C s 53 0.721591 16 C s + 22 0.573176 5 C s 27 0.573176 6 C s + 57 -0.554837 17 H s 58 -0.554837 18 H s + 12 -0.419341 3 C s 17 -0.419341 4 C s + 59 -0.379637 19 H s 60 -0.379637 20 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2576.996202793303 -1.648166525657 0.000000000000 + -1.648166525657 376.118048108277 0.000000000000 + 0.000000000000 0.000000000000 2953.114250901581 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.12 2.88 + 2 C 6 6.00 1.99 1.12 2.88 + 3 C 6 6.06 1.99 1.13 2.94 + 4 C 6 6.06 1.99 1.13 2.94 + 5 C 6 6.06 1.99 1.13 2.94 + 6 C 6 6.06 1.99 1.13 2.94 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.14 2.93 + 12 C 6 6.06 1.99 1.14 2.93 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.13 1.99 1.15 2.99 + 16 C 6 6.13 1.99 1.15 2.99 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.489222 0.000000 235.913078 + 2 1 1 0 0.092965 0.000000 -4.471957 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -39.167740 0.000000 1465.729381 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -43.441868 0.000000 0.000000 + + + Parallel integral file used 9 records with 0 large values + + Line search: + step= 1.00 grad=-1.8D-07 hess= 8.5D-08 energy= -379.777955 mode=accept + new step= 1.00 predicted energy= -379.777955 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.22791249 1.39288748 0.00000000 + 2 C 6.0000 -0.22791249 -1.39288748 0.00000000 + 3 C 6.0000 1.28919537 0.48588632 0.00000000 + 4 C 6.0000 -1.28919537 -0.48588632 0.00000000 + 5 C 6.0000 1.06903481 -0.87838865 0.00000000 + 6 C 6.0000 -1.06903481 0.87838865 0.00000000 + 7 H 1.0000 2.30488244 0.86057095 0.00000000 + 8 H 1.0000 -2.30488244 -0.86057095 0.00000000 + 9 H 1.0000 1.91772166 -1.54845654 0.00000000 + 10 H 1.0000 -1.91772166 1.54845654 0.00000000 + 11 C 6.0000 -0.52245959 -2.85975846 0.00000000 + 12 C 6.0000 0.52245959 2.85975846 0.00000000 + 13 H 1.0000 -1.57985284 -3.10026315 0.00000000 + 14 H 1.0000 1.57985284 3.10026315 0.00000000 + 15 C 6.0000 0.35270448 -3.83939603 0.00000000 + 16 C 6.0000 -0.35270448 3.83939603 0.00000000 + 17 H 1.0000 1.42081357 -3.67692253 0.00000000 + 18 H 1.0000 -1.42081357 3.67692253 0.00000000 + 19 H 1.0000 0.03744355 -4.87355574 0.00000000 + 20 H 1.0000 -0.03744355 4.87355574 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 452.1170804130 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./dvb.movecs + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + The SCF is already converged + + Total SCF energy = -379.777955110136 + + NWChem Gradients Module + ----------------------- + + + Divinylbenzene in STO-3G basis set + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.430692 2.632176 0.000000 0.000018 -0.000015 0.000000 + 2 C -0.430692 -2.632176 0.000000 -0.000018 0.000015 0.000000 + 3 C 2.436226 0.918192 0.000000 0.000004 -0.000003 0.000000 + 4 C -2.436226 -0.918192 0.000000 -0.000004 0.000003 0.000000 + 5 C 2.020183 -1.659914 0.000000 0.000016 0.000010 0.000000 + 6 C -2.020183 1.659914 0.000000 -0.000016 -0.000010 0.000000 + 7 H 4.355596 1.626243 0.000000 0.000002 0.000008 0.000000 + 8 H -4.355596 -1.626243 0.000000 -0.000002 -0.000008 0.000000 + 9 H 3.623968 -2.926159 0.000000 -0.000007 0.000002 0.000000 + 10 H -3.623968 2.926159 0.000000 0.000007 -0.000002 0.000000 + 11 C -0.987305 -5.404160 0.000000 0.000001 -0.000019 0.000000 + 12 C 0.987305 5.404160 0.000000 -0.000001 0.000019 0.000000 + 13 H -2.985489 -5.858648 0.000000 0.000003 -0.000003 0.000000 + 14 H 2.985489 5.858648 0.000000 -0.000003 0.000003 0.000000 + 15 C 0.666515 -7.255406 0.000000 0.000021 0.000015 0.000000 + 16 C -0.666515 7.255406 0.000000 -0.000021 -0.000015 0.000000 + 17 H 2.684948 -6.948376 0.000000 -0.000016 -0.000008 0.000000 + 18 H -2.684948 6.948376 0.000000 0.000016 0.000008 0.000000 + 19 H 0.070758 -9.209685 0.000000 -0.000008 -0.000005 0.000000 + 20 H -0.070758 9.209685 0.000000 0.000008 0.000005 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.31 | + ---------------------------------------- + | WALL | 0.00 | 0.33 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -379.77795511 -9.8D-08 0.00002 0.00001 0.00020 0.00046 5.5 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39606 -0.00000 + 2 Stretch 1 6 1.39527 0.00002 + 3 Stretch 1 12 1.49615 0.00002 + 4 Stretch 2 4 1.39606 -0.00000 + 5 Stretch 2 5 1.39527 0.00002 + 6 Stretch 2 11 1.49615 0.00002 + 7 Stretch 3 5 1.38193 0.00000 + 8 Stretch 3 7 1.08259 0.00000 + 9 Stretch 4 6 1.38193 0.00000 + 10 Stretch 4 8 1.08259 0.00000 + 11 Stretch 5 9 1.08132 -0.00001 + 12 Stretch 6 10 1.08132 -0.00001 + 13 Stretch 11 13 1.08440 -0.00000 + 14 Stretch 11 15 1.31362 -0.00000 + 15 Stretch 12 14 1.08440 -0.00000 + 16 Stretch 12 16 1.31362 -0.00000 + 17 Stretch 15 17 1.08040 -0.00002 + 18 Stretch 15 19 1.08115 0.00001 + 19 Stretch 16 18 1.08040 -0.00002 + 20 Stretch 16 20 1.08115 0.00001 + 21 Bend 1 3 5 121.35100 -0.00000 + 22 Bend 1 3 7 119.23300 -0.00000 + 23 Bend 1 6 4 120.80533 0.00000 + 24 Bend 1 6 10 120.06945 -0.00000 + 25 Bend 1 12 14 114.16793 -0.00000 + 26 Bend 1 12 16 126.86986 0.00001 + 27 Bend 2 4 6 121.35100 -0.00000 + 28 Bend 2 4 8 119.23300 -0.00000 + 29 Bend 2 5 3 120.80533 0.00000 + 30 Bend 2 5 9 120.06945 -0.00000 + 31 Bend 2 11 13 114.16793 -0.00000 + 32 Bend 2 11 15 126.86986 0.00001 + 33 Bend 3 1 6 117.84368 0.00000 + 34 Bend 3 1 12 119.16412 -0.00000 + 35 Bend 3 5 9 119.12522 0.00000 + 36 Bend 4 2 5 117.84368 0.00000 + 37 Bend 4 2 11 119.16412 -0.00000 + 38 Bend 4 6 10 119.12522 0.00000 + 39 Bend 5 2 11 122.99220 0.00000 + 40 Bend 5 3 7 119.41601 0.00001 + 41 Bend 6 1 12 122.99220 0.00000 + 42 Bend 6 4 8 119.41601 0.00001 + 43 Bend 11 15 17 123.12702 0.00001 + 44 Bend 11 15 19 121.27013 -0.00001 + 45 Bend 12 16 18 123.12702 0.00001 + 46 Bend 12 16 20 121.27013 -0.00001 + 47 Bend 13 11 15 118.96221 -0.00001 + 48 Bend 14 12 16 118.96221 -0.00001 + 49 Bend 17 15 19 115.60285 0.00000 + 50 Bend 18 16 20 115.60285 0.00000 + 51 Torsion 1 3 5 2 0.00000 -0.00000 + 52 Torsion 1 3 5 9 180.00000 -0.00000 + 53 Torsion 1 6 4 2 0.00000 -0.00000 + 54 Torsion 1 6 4 8 180.00000 -0.00000 + 55 Torsion 1 12 16 18 0.00000 -0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 -0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 -0.00000 + 62 Torsion 3 1 6 10 180.00000 -0.00000 + 63 Torsion 3 1 12 14 0.00000 -0.00000 + 64 Torsion 3 1 12 16 180.00000 -0.00000 + 65 Torsion 3 5 2 4 0.00000 -0.00000 + 66 Torsion 3 5 2 11 180.00000 -0.00000 + 67 Torsion 4 2 5 9 180.00000 -0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 -0.00000 + 70 Torsion 4 6 1 12 180.00000 -0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 -0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 -0.00000 + 79 Torsion 6 1 12 16 0.00000 -0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 -0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 -0.00000 + 85 Torsion 9 5 2 11 0.00000 -0.00000 + 86 Torsion 10 6 1 12 0.00000 -0.00000 + 87 Torsion 13 11 15 17 180.00000 -0.00000 + 88 Torsion 13 11 15 19 0.00000 -0.00000 + 89 Torsion 14 12 16 18 180.00000 -0.00000 + 90 Torsion 14 12 16 20 0.00000 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -379.77795511 -9.8D-08 0.00002 0.00001 0.00020 0.00046 5.5 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39606 -0.00000 + 2 Stretch 1 6 1.39527 0.00002 + 3 Stretch 1 12 1.49615 0.00002 + 4 Stretch 2 4 1.39606 -0.00000 + 5 Stretch 2 5 1.39527 0.00002 + 6 Stretch 2 11 1.49615 0.00002 + 7 Stretch 3 5 1.38193 0.00000 + 8 Stretch 3 7 1.08259 0.00000 + 9 Stretch 4 6 1.38193 0.00000 + 10 Stretch 4 8 1.08259 0.00000 + 11 Stretch 5 9 1.08132 -0.00001 + 12 Stretch 6 10 1.08132 -0.00001 + 13 Stretch 11 13 1.08440 -0.00000 + 14 Stretch 11 15 1.31362 -0.00000 + 15 Stretch 12 14 1.08440 -0.00000 + 16 Stretch 12 16 1.31362 -0.00000 + 17 Stretch 15 17 1.08040 -0.00002 + 18 Stretch 15 19 1.08115 0.00001 + 19 Stretch 16 18 1.08040 -0.00002 + 20 Stretch 16 20 1.08115 0.00001 + 21 Bend 1 3 5 121.35100 -0.00000 + 22 Bend 1 3 7 119.23300 -0.00000 + 23 Bend 1 6 4 120.80533 0.00000 + 24 Bend 1 6 10 120.06945 -0.00000 + 25 Bend 1 12 14 114.16793 -0.00000 + 26 Bend 1 12 16 126.86986 0.00001 + 27 Bend 2 4 6 121.35100 -0.00000 + 28 Bend 2 4 8 119.23300 -0.00000 + 29 Bend 2 5 3 120.80533 0.00000 + 30 Bend 2 5 9 120.06945 -0.00000 + 31 Bend 2 11 13 114.16793 -0.00000 + 32 Bend 2 11 15 126.86986 0.00001 + 33 Bend 3 1 6 117.84368 0.00000 + 34 Bend 3 1 12 119.16412 -0.00000 + 35 Bend 3 5 9 119.12522 0.00000 + 36 Bend 4 2 5 117.84368 0.00000 + 37 Bend 4 2 11 119.16412 -0.00000 + 38 Bend 4 6 10 119.12522 0.00000 + 39 Bend 5 2 11 122.99220 0.00000 + 40 Bend 5 3 7 119.41601 0.00001 + 41 Bend 6 1 12 122.99220 0.00000 + 42 Bend 6 4 8 119.41601 0.00001 + 43 Bend 11 15 17 123.12702 0.00001 + 44 Bend 11 15 19 121.27013 -0.00001 + 45 Bend 12 16 18 123.12702 0.00001 + 46 Bend 12 16 20 121.27013 -0.00001 + 47 Bend 13 11 15 118.96221 -0.00001 + 48 Bend 14 12 16 118.96221 -0.00001 + 49 Bend 17 15 19 115.60285 0.00000 + 50 Bend 18 16 20 115.60285 0.00000 + 51 Torsion 1 3 5 2 0.00000 -0.00000 + 52 Torsion 1 3 5 9 180.00000 -0.00000 + 53 Torsion 1 6 4 2 0.00000 -0.00000 + 54 Torsion 1 6 4 8 180.00000 -0.00000 + 55 Torsion 1 12 16 18 0.00000 -0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 -0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 -0.00000 + 62 Torsion 3 1 6 10 180.00000 -0.00000 + 63 Torsion 3 1 12 14 0.00000 -0.00000 + 64 Torsion 3 1 12 16 180.00000 -0.00000 + 65 Torsion 3 5 2 4 0.00000 -0.00000 + 66 Torsion 3 5 2 11 180.00000 -0.00000 + 67 Torsion 4 2 5 9 180.00000 -0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 -0.00000 + 70 Torsion 4 6 1 12 180.00000 -0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 -0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 -0.00000 + 79 Torsion 6 1 12 16 0.00000 -0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 -0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 -0.00000 + 85 Torsion 9 5 2 11 0.00000 -0.00000 + 86 Torsion 10 6 1 12 0.00000 -0.00000 + 87 Torsion 13 11 15 17 180.00000 -0.00000 + 88 Torsion 13 11 15 19 0.00000 -0.00000 + 89 Torsion 14 12 16 18 180.00000 -0.00000 + 90 Torsion 14 12 16 20 0.00000 -0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.22791249 1.39288748 0.00000000 + 2 C 6.0000 -0.22791249 -1.39288748 0.00000000 + 3 C 6.0000 1.28919537 0.48588632 0.00000000 + 4 C 6.0000 -1.28919537 -0.48588632 0.00000000 + 5 C 6.0000 1.06903481 -0.87838865 0.00000000 + 6 C 6.0000 -1.06903481 0.87838865 0.00000000 + 7 H 1.0000 2.30488244 0.86057095 0.00000000 + 8 H 1.0000 -2.30488244 -0.86057095 0.00000000 + 9 H 1.0000 1.91772166 -1.54845654 0.00000000 + 10 H 1.0000 -1.91772166 1.54845654 0.00000000 + 11 C 6.0000 -0.52245959 -2.85975846 0.00000000 + 12 C 6.0000 0.52245959 2.85975846 0.00000000 + 13 H 1.0000 -1.57985284 -3.10026315 0.00000000 + 14 H 1.0000 1.57985284 3.10026315 0.00000000 + 15 C 6.0000 0.35270448 -3.83939603 0.00000000 + 16 C 6.0000 -0.35270448 3.83939603 0.00000000 + 17 H 1.0000 1.42081357 -3.67692253 0.00000000 + 18 H 1.0000 -1.42081357 3.67692253 0.00000000 + 19 H 1.0000 0.03744355 -4.87355574 0.00000000 + 20 H 1.0000 -0.03744355 4.87355574 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 452.1170804130 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.39606 -0.02598 + 2 Stretch 1 6 1.39527 -0.02670 + 3 Stretch 1 12 1.49615 -0.00169 + 4 Stretch 2 4 1.39606 -0.02598 + 5 Stretch 2 5 1.39527 -0.02670 + 6 Stretch 2 11 1.49615 -0.00169 + 7 Stretch 3 5 1.38193 -0.02054 + 8 Stretch 3 7 1.08259 -0.01612 + 9 Stretch 4 6 1.38193 -0.02054 + 10 Stretch 4 8 1.08259 -0.01612 + 11 Stretch 5 9 1.08132 -0.01569 + 12 Stretch 6 10 1.08132 -0.01569 + 13 Stretch 11 13 1.08440 -0.01659 + 14 Stretch 11 15 1.31362 -0.03061 + 15 Stretch 12 14 1.08440 -0.01659 + 16 Stretch 12 16 1.31362 -0.03061 + 17 Stretch 15 17 1.08040 -0.01558 + 18 Stretch 15 19 1.08115 -0.01552 + 19 Stretch 16 18 1.08040 -0.01558 + 20 Stretch 16 20 1.08115 -0.01552 + 21 Bend 1 3 5 121.35100 0.20233 + 22 Bend 1 3 7 119.23300 0.03190 + 23 Bend 1 6 4 120.80533 -0.06825 + 24 Bend 1 6 10 120.06945 0.64660 + 25 Bend 1 12 14 114.16793 -0.46160 + 26 Bend 1 12 16 126.86986 0.28993 + 27 Bend 2 4 6 121.35100 0.20233 + 28 Bend 2 4 8 119.23300 0.03190 + 29 Bend 2 5 3 120.80533 -0.06825 + 30 Bend 2 5 9 120.06945 0.64660 + 31 Bend 2 11 13 114.16793 -0.46160 + 32 Bend 2 11 15 126.86986 0.28993 + 33 Bend 3 1 6 117.84368 -0.13408 + 34 Bend 3 1 12 119.16412 0.04257 + 35 Bend 3 5 9 119.12522 -0.57835 + 36 Bend 4 2 5 117.84368 -0.13408 + 37 Bend 4 2 11 119.16412 0.04257 + 38 Bend 4 6 10 119.12522 -0.57835 + 39 Bend 5 2 11 122.99220 0.09151 + 40 Bend 5 3 7 119.41601 -0.23423 + 41 Bend 6 1 12 122.99220 0.09151 + 42 Bend 6 4 8 119.41601 -0.23423 + 43 Bend 11 15 17 123.12702 0.64185 + 44 Bend 11 15 19 121.27013 -0.02480 + 45 Bend 12 16 18 123.12702 0.64185 + 46 Bend 12 16 20 121.27013 -0.02480 + 47 Bend 13 11 15 118.96221 0.17167 + 48 Bend 14 12 16 118.96221 0.17167 + 49 Bend 17 15 19 115.60285 -0.61705 + 50 Bend 18 16 20 115.60285 -0.61705 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.63816 | 1.39606 + 4 C | 2 C | 2.63816 | 1.39606 + 5 C | 2 C | 2.63668 | 1.39527 + 5 C | 3 C | 2.61146 | 1.38193 + 6 C | 1 C | 2.63668 | 1.39527 + 6 C | 4 C | 2.61146 | 1.38193 + 7 H | 3 C | 2.04581 | 1.08259 + 8 H | 4 C | 2.04581 | 1.08259 + 9 H | 5 C | 2.04340 | 1.08132 + 10 H | 6 C | 2.04340 | 1.08132 + 11 C | 2 C | 2.82732 | 1.49615 + 12 C | 1 C | 2.82732 | 1.49615 + 13 H | 11 C | 2.04922 | 1.08440 + 14 H | 12 C | 2.04922 | 1.08440 + 15 C | 11 C | 2.48239 | 1.31362 + 16 C | 12 C | 2.48239 | 1.31362 + 17 H | 15 C | 2.04165 | 1.08040 + 18 H | 16 C | 2.04165 | 1.08040 + 19 H | 15 C | 2.04307 | 1.08115 + 20 H | 16 C | 2.04307 | 1.08115 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.84 + 3 C | 1 C | 12 C | 119.16 + 6 C | 1 C | 12 C | 122.99 + 4 C | 2 C | 5 C | 117.84 + 4 C | 2 C | 11 C | 119.16 + 5 C | 2 C | 11 C | 122.99 + 1 C | 3 C | 5 C | 121.35 + 1 C | 3 C | 7 H | 119.23 + 5 C | 3 C | 7 H | 119.42 + 2 C | 4 C | 6 C | 121.35 + 2 C | 4 C | 8 H | 119.23 + 6 C | 4 C | 8 H | 119.42 + 2 C | 5 C | 3 C | 120.81 + 2 C | 5 C | 9 H | 120.07 + 3 C | 5 C | 9 H | 119.13 + 1 C | 6 C | 4 C | 120.81 + 1 C | 6 C | 10 H | 120.07 + 4 C | 6 C | 10 H | 119.13 + 2 C | 11 C | 13 H | 114.17 + 2 C | 11 C | 15 C | 126.87 + 13 H | 11 C | 15 C | 118.96 + 1 C | 12 C | 14 H | 114.17 + 1 C | 12 C | 16 C | 126.87 + 14 H | 12 C | 16 C | 118.96 + 11 C | 15 C | 17 H | 123.13 + 11 C | 15 C | 19 H | 121.27 + 17 H | 15 C | 19 H | 115.60 + 12 C | 16 C | 18 H | 123.13 + 12 C | 16 C | 20 H | 121.27 + 18 H | 16 C | 20 H | 115.60 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + Task times cpu: 5.1s wall: 5.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1558 1558 3.42e+04 9463 3.46e+04 0 0 8853 +number of processes/call 1.03e+14 7.13e+13 1.70e+12 0.00e+00 0.00e+00 +bytes total: 3.31e+07 1.00e+07 1.09e+07 0.00e+00 0.00e+00 7.08e+04 +bytes remote: 2.12e+07 3.31e+06 7.93e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 108832 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 20 29 + current total bytes 0 0 + maximum total bytes 3171304 22510792 + maximum total K-bytes 3172 22511 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 5.1s wall: 5.5s diff --git a/data/NWChem/basicNWChem7.0/dvb_gopt_ks.in b/data/NWChem/basicNWChem7.0/dvb_gopt_ks.in new file mode 100644 index 000000000..c6821ffb0 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_gopt_ks.in @@ -0,0 +1,33 @@ + start dvb + title "Divinylbenzene in STO-3G basis set" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 + end + basis + * library sto-3g + end + dft + xc b3lyp + end + task dft optimize + diff --git a/data/NWChem/basicNWChem7.0/dvb_gopt_ks.out b/data/NWChem/basicNWChem7.0/dvb_gopt_ks.out new file mode 100644 index 000000000..87219d2bf --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_gopt_ks.out @@ -0,0 +1,5979 @@ + argument 1 = dvb_gopt_ks.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:21:11 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_gopt_ks.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + + + NWChem Geometry Optimization + ---------------------------- + + + + + Divinylbenzene in STO-3G basis set + + + no constraints, skipping 0.000000000000000E+000 + maximum gradient threshold (gmax) = 0.000450 + rms gradient threshold (grms) = 0.000300 + maximum cartesian step threshold (xmax) = 0.001800 + rms cartesian step threshold (xrms) = 0.001200 + fixed trust radius (trust) = 0.300000 + maximum step size to saddle (sadstp) = 0.100000 + energy precision (eprec) = 5.0D-06 + maximum number of steps (nptopt) = 20 + initial hessian option (inhess) = 0 + line search option (linopt) = 1 + hessian update option (modupd) = 1 + saddle point option (modsad) = 0 + initial eigen-mode to follow (moddir) = 0 + initial variable to follow (vardir) = 0 + follow first negative mode (firstneg) = T + apply conjugacy (opcg) = F + source of zmatrix = autoz + + + ------------------- + Energy Minimization + ------------------- + + + Names of Z-matrix variables + 1 2 3 4 5 + 6 7 8 9 10 + 11 12 13 14 15 + 16 17 18 19 20 + 21 22 23 24 25 + 26 27 28 29 30 + 31 32 33 34 35 + 36 37 38 39 40 + 41 42 43 44 45 + 46 47 48 49 50 + 51 52 53 54 55 + 56 57 58 59 60 + 61 62 63 64 65 + 66 67 68 69 70 + 71 72 73 74 75 + 76 77 78 79 80 + 81 82 83 84 85 + 86 87 88 89 90 + + Variables with the same non-blank name are constrained to be equal + + + Using old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -376.44825176 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = 2708470 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.46 12464624 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.2544280087 -8.28D+02 1.42D-02 3.78D-01 0.7 + d= 0,ls=0.0,diis 2 -382.3017246449 -4.73D-02 6.99D-03 3.82D-02 0.9 + d= 0,ls=0.0,diis 3 -382.2954278897 6.30D-03 4.21D-03 7.95D-02 1.1 + d= 0,ls=0.0,diis 4 -382.3080934034 -1.27D-02 5.17D-04 8.80D-04 1.3 + d= 0,ls=0.0,diis 5 -382.3082297606 -1.36D-04 1.18D-04 4.46D-05 1.4 + Resetting Diis + d= 0,ls=0.0,diis 6 -382.3082358978 -6.14D-06 3.18D-05 3.09D-06 1.6 + d= 0,ls=0.0,diis 7 -382.3082363745 -4.77D-07 1.42D-05 1.61D-07 1.8 + d= 0,ls=0.0,diis 8 -382.3082363720 2.53D-09 7.54D-06 1.77D-07 2.0 + + + Total DFT energy = -382.308236371958 + One electron energy = -1400.645117846601 + Coulomb energy = 630.242757670548 + Exchange-Corr. energy = -57.842888363351 + Nuclear repulsion energy = 445.937012167446 + + Numeric. integr. density = 69.999956105305 + + Total iterative time = 1.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.002024D+01 Symmetry=bu + MO Center= -2.6D-11, -1.6D-10, 1.1D-33, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699304 1 C s 6 -0.699304 2 C s + 2 0.031560 1 C s 7 -0.031560 2 C s + 35 0.026967 11 C s 40 -0.026967 12 C s + + Vector 2 Occ=2.000000D+00 E=-1.002019D+01 Symmetry=ag + MO Center= 2.6D-11, 1.6D-10, -1.0D-24, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699301 1 C s 6 0.699301 2 C s + 2 0.031352 1 C s 7 0.031352 2 C s + 35 -0.027330 11 C s 40 -0.027330 12 C s + + Vector 3 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=bu + MO Center= -6.7D-10, -3.6D-09, -1.8D-29, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699780 11 C s 40 -0.699780 12 C s + 36 0.030781 11 C s 41 -0.030781 12 C s + 1 -0.027420 1 C s 6 0.027420 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=ag + MO Center= 6.7D-10, 3.6D-09, -9.2D-36, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699695 11 C s 40 0.699695 12 C s + 36 0.030762 11 C s 41 0.030762 12 C s + 1 0.027653 1 C s 6 0.027653 2 C s + + Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag + MO Center= -7.2D-10, 2.3D-10, 1.4D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.546708 5 C s 26 0.546708 6 C s + 11 -0.437143 3 C s 16 -0.437143 4 C s + 22 0.028161 5 C s 27 0.028161 6 C s + + Vector 6 Occ=2.000000D+00 E=-1.000688D+01 Symmetry=bu + MO Center= 7.2D-10, -2.3D-10, -3.0D-28, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.556226 5 C s 26 -0.556226 6 C s + 11 -0.423866 3 C s 16 0.423866 4 C s + 1 -0.028676 1 C s 6 0.028676 2 C s + 22 0.028662 5 C s 27 -0.028662 6 C s + + Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu + MO Center= -4.5D-12, 1.2D-12, -1.2D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.557197 3 C s 16 -0.557197 4 C s + 21 0.425177 5 C s 26 -0.425177 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=ag + MO Center= 5.0D-12, 2.2D-12, 1.9D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.546818 3 C s 16 0.546818 4 C s + 21 0.437377 5 C s 26 0.437377 6 C s + 1 0.029440 1 C s 6 0.029440 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.992164D+00 Symmetry=bu + MO Center= 1.8D-17, -1.3D-16, -1.8D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700479 15 C s 52 -0.700479 16 C s + 48 0.030860 15 C s 53 -0.030860 16 C s + + Vector 10 Occ=2.000000D+00 E=-9.992164D+00 Symmetry=ag + MO Center= -1.1D-15, 1.3D-15, 1.6D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 0.700478 16 C s + 48 0.030860 15 C s 53 0.030860 16 C s + + Vector 11 Occ=2.000000D+00 E=-8.094645D-01 Symmetry=ag + MO Center= 4.3D-15, 3.7D-14, 1.5D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.274704 1 C s 7 0.274704 2 C s + 12 0.247016 3 C s 17 0.247016 4 C s + 22 0.246687 5 C s 27 0.246687 6 C s + 36 0.127809 11 C s 41 0.127809 12 C s + 1 -0.107859 1 C s 6 -0.107859 2 C s + + Vector 12 Occ=2.000000D+00 E=-7.539349D-01 Symmetry=bu + MO Center= -7.0D-15, 1.3D-14, 1.2D-25, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.297168 11 C s 41 0.297168 12 C s + 2 0.273788 1 C s 7 -0.273788 2 C s + 48 -0.209312 15 C s 53 0.209312 16 C s + 35 0.113817 11 C s 40 -0.113817 12 C s + 22 -0.112555 5 C s 27 0.112555 6 C s + + Vector 13 Occ=2.000000D+00 E=-7.178611D-01 Symmetry=ag + MO Center= 2.2D-14, -1.1D-13, -4.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314815 11 C s 41 0.314815 12 C s + 48 0.309767 15 C s 53 0.309767 16 C s + 12 -0.121459 3 C s 17 -0.121459 4 C s + 35 -0.119238 11 C s 40 -0.119238 12 C s + 47 -0.117464 15 C s 52 -0.117464 16 C s + + Vector 14 Occ=2.000000D+00 E=-6.999224D-01 Symmetry=bu + MO Center= -2.0D-14, -1.1D-14, 3.9D-30, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.357135 3 C s 17 -0.357135 4 C s + 22 0.323903 5 C s 27 -0.323903 6 C s + 11 -0.132324 3 C s 16 0.132324 4 C s + 3 0.124985 1 C px 8 0.124985 2 C px + 21 -0.120092 5 C s 26 0.120092 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.673152D-01 Symmetry=bu + MO Center= -2.4D-15, 6.8D-14, 8.2D-26, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299507 15 C s 53 -0.299507 16 C s + 2 0.274065 1 C s 7 -0.274065 2 C s + 22 -0.202283 5 C s 27 0.202283 6 C s + 36 0.136847 11 C s 41 -0.136847 12 C s + 38 -0.129053 11 C py 43 -0.129053 12 C py + + Vector 16 Occ=2.000000D+00 E=-5.885091D-01 Symmetry=ag + MO Center= -1.5D-15, -3.2D-15, -2.9D-18, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.241406 15 C s 53 0.241406 16 C s + 22 0.233816 5 C s 27 0.233816 6 C s + 2 -0.206379 1 C s 7 -0.206379 2 C s + 14 -0.160006 3 C py 19 0.160006 4 C py + 36 -0.159613 11 C s 41 -0.159613 12 C s + + Vector 17 Occ=2.000000D+00 E=-5.591514D-01 Symmetry=ag + MO Center= 2.9D-15, -1.7D-15, 2.0D-32, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.326032 3 C s 17 0.326032 4 C s + 3 0.184865 1 C px 8 -0.184865 2 C px + 22 -0.170746 5 C s 24 0.170445 5 C py + 27 -0.170746 6 C s 29 -0.170445 6 C py + 31 0.169234 7 H s 32 0.169234 8 H s + + Vector 18 Occ=2.000000D+00 E=-5.314210D-01 Symmetry=bu + MO Center= -3.3D-15, 1.1D-15, -3.0D-25, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.302766 11 C s 41 -0.302766 12 C s + 48 -0.249166 15 C s 53 0.249166 16 C s + 45 0.170518 13 H s 46 -0.170518 14 H s + 57 -0.160626 17 H s 58 0.160626 18 H s + 12 0.154465 3 C s 17 -0.154465 4 C s + + Vector 19 Occ=2.000000D+00 E=-5.099367D-01 Symmetry=ag + MO Center= -2.1D-15, -2.9D-15, -8.0D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.201893 5 C px 28 -0.201893 6 C px + 13 0.184490 3 C px 18 -0.184490 4 C px + 36 0.180763 11 C s 41 0.180763 12 C s + 33 0.169276 9 H s 34 0.169276 10 H s + 22 0.166022 5 C s 27 0.166022 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.575989D-01 Symmetry=ag + MO Center= 9.8D-15, -1.7D-14, 6.2D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.212730 15 C px 54 -0.212730 16 C px + 38 0.184649 11 C py 43 -0.184649 12 C py + 57 0.179110 17 H s 58 0.179110 18 H s + 45 -0.153092 13 H s 46 -0.153092 14 H s + 14 0.141383 3 C py 19 -0.141383 4 C py + + Vector 21 Occ=2.000000D+00 E=-4.391970D-01 Symmetry=bu + MO Center= -1.9D-15, 3.2D-14, -7.7D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.219233 11 C px 42 0.219233 12 C px + 50 0.210291 15 C py 55 0.210291 16 C py + 14 0.184960 3 C py 19 0.184960 4 C py + 59 -0.178127 19 H s 60 0.178127 20 H s + 45 -0.155495 13 H s 46 0.155495 14 H s + + Vector 22 Occ=2.000000D+00 E=-4.110181D-01 Symmetry=bu + MO Center= -7.9D-15, -7.6D-15, 4.0D-23, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.235311 1 C s 7 -0.235311 2 C s + 33 0.230466 9 H s 34 -0.230466 10 H s + 31 -0.226661 7 H s 32 0.226661 8 H s + 13 -0.222264 3 C px 18 -0.222264 4 C px + 24 -0.177969 5 C py 29 -0.177969 6 C py + + Vector 23 Occ=2.000000D+00 E=-3.976936D-01 Symmetry=bu + MO Center= -6.4D-15, 7.8D-14, -1.2D-22, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.251231 5 C px 28 0.251231 6 C px + 49 0.250513 15 C px 54 0.250513 16 C px + 3 -0.220827 1 C px 8 -0.220827 2 C px + 57 0.215416 17 H s 58 -0.215416 18 H s + 38 0.181490 11 C py 43 0.181490 12 C py + + Vector 24 Occ=2.000000D+00 E=-3.959381D-01 Symmetry=ag + MO Center= 2.1D-14, -8.3D-14, -6.2D-18, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338998 15 C py 55 -0.338998 16 C py + 59 -0.262595 19 H s 60 -0.262595 20 H s + 37 0.251493 11 C px 42 -0.251493 12 C px + 45 -0.145064 13 H s 46 -0.145064 14 H s + 24 0.136714 5 C py 29 -0.136714 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.744296D-01 Symmetry=bu + MO Center= -6.5D-15, -1.5D-15, -1.1D-22, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.307584 3 C px 18 0.307584 4 C px + 31 0.252266 7 H s 32 -0.252266 8 H s + 24 -0.226086 5 C py 29 -0.226086 6 C py + 33 0.218187 9 H s 34 -0.218187 10 H s + 23 0.188069 5 C px 28 0.188069 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.509365D-01 Symmetry=bu + MO Center= -4.4D-15, 2.0D-15, 4.3D-25, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.245677 15 C py 55 -0.245677 16 C py + 14 0.224345 3 C py 19 0.224345 4 C py + 37 -0.201678 11 C px 42 -0.201678 12 C px + 24 -0.193260 5 C py 29 -0.193260 6 C py + 38 0.187744 11 C py 43 0.187744 12 C py + + Vector 27 Occ=2.000000D+00 E=-3.470151D-01 Symmetry=ag + MO Center= 2.2D-15, 8.0D-15, -2.4D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295188 15 C px 54 -0.295188 16 C px + 57 0.268012 17 H s 58 0.268012 18 H s + 37 -0.208877 11 C px 42 0.208877 12 C px + 45 0.200233 13 H s 46 0.200233 14 H s + 31 -0.156472 7 H s 32 -0.156472 8 H s + + Vector 28 Occ=2.000000D+00 E=-3.244697D-01 Symmetry=au + MO Center= 3.1D-18, -3.9D-17, -1.1D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.337608 1 C pz 10 0.337608 2 C pz + 15 0.297979 3 C pz 20 0.297979 4 C pz + 25 0.297168 5 C pz 30 0.297168 6 C pz + 39 0.173947 11 C pz 44 0.173947 12 C pz + 51 0.092443 15 C pz 56 0.092443 16 C pz + + Vector 29 Occ=2.000000D+00 E=-3.110651D-01 Symmetry=bu + MO Center= 4.1D-16, 2.7D-15, 6.4D-24, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.259102 13 H s 46 -0.259102 14 H s + 4 0.241972 1 C py 9 0.241972 2 C py + 57 0.231030 17 H s 58 -0.231030 18 H s + 37 -0.217251 11 C px 42 -0.217251 12 C px + 59 -0.212335 19 H s 60 0.212335 20 H s + + Vector 30 Occ=2.000000D+00 E=-2.929831D-01 Symmetry=ag + MO Center= -5.8D-16, -4.4D-15, 1.4D-32, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.278189 3 C py 19 0.278189 4 C py + 4 0.268404 1 C py 9 -0.268404 2 C py + 38 0.248149 11 C py 43 -0.248149 12 C py + 33 -0.240401 9 H s 34 -0.240401 10 H s + 24 0.234458 5 C py 29 -0.234458 6 C py + + Vector 31 Occ=2.000000D+00 E=-2.874965D-01 Symmetry=ag + MO Center= 1.8D-16, -2.4D-16, -9.4D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.295864 1 C px 8 -0.295864 2 C px + 23 0.280605 5 C px 28 -0.280605 6 C px + 31 -0.258072 7 H s 32 -0.258072 8 H s + 13 -0.222125 3 C px 18 0.222125 4 C px + 45 -0.182735 13 H s 46 -0.182735 14 H s + + Vector 32 Occ=2.000000D+00 E=-2.634558D-01 Symmetry=bg + MO Center= 2.5D-16, 6.1D-15, -1.5D-17, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.376480 11 C pz 44 0.376480 12 C pz + 5 0.348964 1 C pz 10 -0.348964 2 C pz + 51 -0.271398 15 C pz 56 0.271398 16 C pz + 15 0.131648 3 C pz 20 -0.131648 4 C pz + 25 -0.132106 5 C pz 30 0.132106 6 C pz + + Vector 33 Occ=2.000000D+00 E=-2.123363D-01 Symmetry=au + MO Center= 1.9D-15, -5.1D-15, 2.7D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417961 15 C pz 56 0.417961 16 C pz + 39 0.413781 11 C pz 44 0.413781 12 C pz + 15 -0.179205 3 C pz 20 -0.179205 4 C pz + 25 -0.176634 5 C pz 30 -0.176634 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.951683D-01 Symmetry=bg + MO Center= -1.9D-15, 3.3D-17, 2.0D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463626 3 C pz 20 -0.463626 4 C pz + 25 0.457536 5 C pz 30 -0.457536 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.529967D-01 Symmetry=bg + MO Center= -1.3D-16, -1.5D-16, -1.5D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.397372 15 C pz 56 -0.397372 16 C pz + 5 0.387553 1 C pz 10 -0.387553 2 C pz + 25 -0.230746 5 C pz 30 0.230746 6 C pz + 39 0.223676 11 C pz 44 -0.223676 12 C pz + 15 0.215066 3 C pz 20 -0.215066 4 C pz + + Vector 36 Occ=0.000000D+00 E= 3.750925D-02 Symmetry=au + MO Center= 2.2D-17, -8.1D-16, 5.2D-18, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.449614 15 C pz 56 -0.449614 16 C pz + 5 0.442669 1 C pz 10 0.442669 2 C pz + 25 -0.277554 5 C pz 30 -0.277554 6 C pz + 39 0.256133 11 C pz 44 0.256133 12 C pz + 15 -0.232265 3 C pz 20 -0.232265 4 C pz + + Vector 37 Occ=0.000000D+00 E= 9.011745D-02 Symmetry=au + MO Center= -1.2D-15, 1.4D-16, -4.6D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.582691 3 C pz 20 0.582691 4 C pz + 25 -0.553237 5 C pz 30 -0.553237 6 C pz + 5 -0.031922 1 C pz 10 -0.031922 2 C pz + + Vector 38 Occ=0.000000D+00 E= 1.107280D-01 Symmetry=bg + MO Center= 7.4D-16, -4.8D-15, 1.5D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.522167 11 C pz 44 -0.522167 12 C pz + 51 -0.523103 15 C pz 56 0.523103 16 C pz + 15 0.240693 3 C pz 20 -0.240693 4 C pz + 25 -0.232246 5 C pz 30 0.232246 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.822017D-01 Symmetry=au + MO Center= -9.2D-17, 2.2D-15, 3.7D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.529133 11 C pz 44 -0.529133 12 C pz + 5 0.497218 1 C pz 10 0.497218 2 C pz + 51 0.379694 15 C pz 56 0.379694 16 C pz + 25 -0.199197 5 C pz 30 -0.199197 6 C pz + 15 -0.166740 3 C pz 20 -0.166740 4 C pz + + Vector 40 Occ=0.000000D+00 E= 2.723016D-01 Symmetry=bg + MO Center= 2.7D-16, 2.1D-15, -4.2D-19, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543477 1 C pz 10 -0.543477 2 C pz + 25 0.466878 5 C pz 30 -0.466878 6 C pz + 15 -0.464185 3 C pz 20 0.464185 4 C pz + 39 0.287732 11 C pz 44 -0.287732 12 C pz + 51 -0.156154 15 C pz 56 0.156154 16 C pz + + Vector 41 Occ=0.000000D+00 E= 3.324852D-01 Symmetry=ag + MO Center= 1.3D-14, 2.4D-14, -1.4D-18, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.423787 9 H s 34 -0.423787 10 H s + 31 -0.413777 7 H s 32 -0.413777 8 H s + 2 0.401567 1 C s 7 0.401567 2 C s + 59 -0.358546 19 H s 60 -0.358546 20 H s + 38 -0.338104 11 C py 43 0.338104 12 C py + + Vector 42 Occ=0.000000D+00 E= 3.406446D-01 Symmetry=bu + MO Center= -1.3D-14, -1.8D-14, 2.9D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.433824 13 H s 46 -0.433824 14 H s + 13 0.355436 3 C px 18 0.355436 4 C px + 37 0.344560 11 C px 42 0.344560 12 C px + 31 -0.321890 7 H s 32 0.321890 8 H s + 57 -0.323133 17 H s 58 0.323133 18 H s + + Vector 43 Occ=0.000000D+00 E= 3.795222D-01 Symmetry=bu + MO Center= 2.3D-14, 7.8D-16, -7.8D-20, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.546119 11 C s 41 -0.546119 12 C s + 4 0.461528 1 C py 9 0.461528 2 C py + 33 0.405575 9 H s 34 -0.405575 10 H s + 59 0.351693 19 H s 60 -0.351693 20 H s + 2 0.338373 1 C s 7 -0.338373 2 C s + + Vector 44 Occ=0.000000D+00 E= 3.812905D-01 Symmetry=ag + MO Center= -1.7D-14, 3.7D-15, 1.6D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.579604 13 H s 46 0.579604 14 H s + 12 0.393522 3 C s 17 0.393522 4 C s + 57 -0.391444 17 H s 58 -0.391444 18 H s + 36 -0.382169 11 C s 41 -0.382169 12 C s + 37 0.338366 11 C px 42 -0.338366 12 C px + + Vector 45 Occ=0.000000D+00 E= 4.103423D-01 Symmetry=ag + MO Center= -6.2D-14, 1.7D-13, 1.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.647348 15 C s 53 0.647348 16 C s + 22 0.620073 5 C s 27 0.620073 6 C s + 57 -0.513313 17 H s 58 -0.513313 18 H s + 12 -0.443657 3 C s 17 -0.443657 4 C s + 59 -0.320795 19 H s 60 -0.320795 20 H s + + Vector 46 Occ=0.000000D+00 E= 4.112340D-01 Symmetry=bu + MO Center= 6.2D-14, -1.8D-13, -5.8D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.613157 5 C s 27 -0.613157 6 C s + 48 0.539738 15 C s 53 -0.539738 16 C s + 2 0.476220 1 C s 7 -0.476220 2 C s + 57 -0.447818 17 H s 58 0.447818 18 H s + 12 -0.440665 3 C s 17 0.440665 4 C s + + Vector 47 Occ=0.000000D+00 E= 4.258024D-01 Symmetry=bu + MO Center= -2.3D-15, 1.2D-15, -2.3D-18, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.603107 7 H s 32 -0.603107 8 H s + 36 -0.446798 11 C s 41 0.446798 12 C s + 45 0.437141 13 H s 46 -0.437141 14 H s + 12 -0.368675 3 C s 17 0.368675 4 C s + 59 0.337705 19 H s 60 -0.337705 20 H s + + Vector 48 Occ=0.000000D+00 E= 4.393598D-01 Symmetry=ag + MO Center= -3.1D-15, -1.2D-14, -6.5D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.782306 1 C s 7 0.782306 2 C s + 36 -0.556794 11 C s 41 -0.556794 12 C s + 12 -0.499660 3 C s 17 -0.499660 4 C s + 22 -0.411568 5 C s 27 -0.411568 6 C s + 48 0.409883 15 C s 53 0.409883 16 C s + + Vector 49 Occ=0.000000D+00 E= 4.537217D-01 Symmetry=bu + MO Center= -2.4D-15, 1.4D-14, -1.3D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.706720 15 C s 53 -0.706720 16 C s + 57 -0.525554 17 H s 58 0.525554 18 H s + 33 0.477116 9 H s 34 -0.477116 10 H s + 36 -0.428999 11 C s 41 0.428999 12 C s + 22 -0.407169 5 C s 27 0.407169 6 C s + + Vector 50 Occ=0.000000D+00 E= 4.783356D-01 Symmetry=ag + MO Center= 1.9D-15, -7.8D-15, 1.8D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.706217 3 C s 17 0.706217 4 C s + 22 -0.619403 5 C s 27 -0.619403 6 C s + 59 -0.475188 19 H s 60 -0.475188 20 H s + 48 0.415040 15 C s 53 0.415040 16 C s + 50 -0.382623 15 C py 55 0.382623 16 C py + + Vector 51 Occ=0.000000D+00 E= 5.255622D-01 Symmetry=ag + MO Center= 2.4D-16, 1.8D-17, 4.2D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.601871 1 C py 9 -0.601871 2 C py + 36 -0.491666 11 C s 41 -0.491666 12 C s + 13 -0.452505 3 C px 18 0.452505 4 C px + 2 -0.448706 1 C s 7 -0.448706 2 C s + 49 -0.342028 15 C px 54 0.342028 16 C px + + Vector 52 Occ=0.000000D+00 E= 5.463508D-01 Symmetry=bu + MO Center= -1.4D-15, -2.7D-15, 3.5D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.647802 3 C s 17 -0.647802 4 C s + 3 -0.560729 1 C px 8 -0.560729 2 C px + 50 0.483441 15 C py 55 0.483441 16 C py + 24 -0.478219 5 C py 29 -0.478219 6 C py + 59 0.356006 19 H s 60 -0.356006 20 H s + + Vector 53 Occ=0.000000D+00 E= 5.764359D-01 Symmetry=ag + MO Center= 2.9D-15, -1.4D-16, 1.8D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.537121 3 C px 18 -0.537121 4 C px + 23 -0.522144 5 C px 28 0.522144 6 C px + 33 0.519107 9 H s 34 0.519107 10 H s + 31 -0.448311 7 H s 32 -0.448311 8 H s + 24 0.400192 5 C py 29 -0.400192 6 C py + + Vector 54 Occ=0.000000D+00 E= 5.984386D-01 Symmetry=bu + MO Center= -1.2D-15, 2.3D-16, 4.4D-19, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.723029 3 C py 19 0.723029 4 C py + 22 0.599921 5 C s 27 -0.599921 6 C s + 36 -0.415411 11 C s 41 0.415411 12 C s + 2 -0.405908 1 C s 7 0.405908 2 C s + 24 0.394226 5 C py 29 0.394226 6 C py + + Vector 55 Occ=0.000000D+00 E= 6.248971D-01 Symmetry=bu + MO Center= 6.2D-16, 4.0D-17, 7.3D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.608536 1 C s 7 -0.608536 2 C s + 49 -0.528891 15 C px 54 -0.528891 16 C px + 38 0.480661 11 C py 43 0.480661 12 C py + 23 -0.365996 5 C px 28 -0.365996 6 C px + 57 0.363288 17 H s 58 -0.363288 18 H s + + Vector 56 Occ=0.000000D+00 E= 6.398329D-01 Symmetry=ag + MO Center= -2.6D-16, -9.4D-16, 2.0D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.549269 11 C px 42 -0.549269 12 C px + 50 -0.534300 15 C py 55 0.534300 16 C py + 14 0.383477 3 C py 19 -0.383477 4 C py + 4 -0.364575 1 C py 9 0.364575 2 C py + 59 -0.330751 19 H s 60 -0.330751 20 H s + + Vector 57 Occ=0.000000D+00 E= 6.828367D-01 Symmetry=ag + MO Center= -1.4D-15, -1.1D-14, -5.0D-18, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.663094 11 C py 43 -0.663094 12 C py + 49 -0.580412 15 C px 54 0.580412 16 C px + 24 -0.449230 5 C py 29 0.449230 6 C py + 14 -0.392086 3 C py 19 0.392086 4 C py + 4 -0.381670 1 C py 9 0.381670 2 C py + + Vector 58 Occ=0.000000D+00 E= 7.173566D-01 Symmetry=bu + MO Center= 5.1D-16, 1.3D-14, 1.5D-19, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608024 11 C px 42 0.608024 12 C px + 48 -0.538017 15 C s 50 -0.540482 15 C py + 53 0.538017 16 C s 55 -0.540482 16 C py + 36 0.466538 11 C s 38 -0.464867 11 C py + 41 -0.466538 12 C s 43 -0.464867 12 C py + + Vector 59 Occ=0.000000D+00 E= 7.790416D-01 Symmetry=ag + MO Center= 3.0D-16, -5.2D-15, 7.9D-20, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.702433 1 C px 8 -0.702433 2 C px + 14 -0.534062 3 C py 19 0.534062 4 C py + 23 -0.435987 5 C px 28 0.435987 6 C px + 37 0.429834 11 C px 42 -0.429834 12 C px + 24 -0.411039 5 C py 29 0.411039 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.942624D-01 Symmetry=bu + MO Center= 1.0D-16, 6.0D-15, -4.0D-21, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657693 1 C py 9 0.657693 2 C py + 13 -0.568325 3 C px 18 -0.568325 4 C px + 23 0.496520 5 C px 28 0.496520 6 C px + 22 -0.413797 5 C s 27 0.413797 6 C s + 24 -0.395895 5 C py 29 -0.395895 6 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2631.731379210398 -0.000000000000 0.000000000000 + -0.000000000000 390.819001468288 0.000000000000 + 0.000000000000 0.000000000000 3022.550380678686 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.347165 -141.071519 -141.071519 244.795872 + 2 1 1 0 0.066501 2.848764 2.848764 -5.631027 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.714742 -767.339021 -767.339021 1496.963300 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.587345 -21.793672 -21.793672 0.000000 + + + Parallel integral file used 10 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Divinylbenzene in STO-3G basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.447498 2.672387 0.000000 0.000233 -0.000680 0.000000 + 2 C -0.447498 -2.672387 0.000000 -0.000233 0.000680 -0.000000 + 3 C 2.488298 0.924096 0.000000 0.000303 0.001221 0.000000 + 4 C -2.488298 -0.924096 0.000000 -0.000303 -0.001221 0.000000 + 5 C 2.053751 -1.690315 0.000000 0.001344 0.000149 0.000000 + 6 C -2.053751 1.690315 0.000000 -0.001344 -0.000149 0.000000 + 7 H 4.436703 1.641481 0.000000 0.000159 -0.000140 0.000000 + 8 H -4.436703 -1.641481 0.000000 -0.000159 0.000140 0.000000 + 9 H 3.661612 -2.998879 0.000000 -0.000771 -0.000273 0.000000 + 10 H -3.661612 2.998879 0.000000 0.000771 0.000273 0.000000 + 11 C -1.010073 -5.446433 0.000000 0.000511 0.000583 0.000000 + 12 C 1.010073 5.446433 0.000000 -0.000511 -0.000583 0.000000 + 13 H -3.035954 -5.920309 0.000000 -0.000315 -0.000572 0.000000 + 14 H 3.035954 5.920309 0.000000 0.000315 0.000572 0.000000 + 15 C 0.688224 -7.335500 0.000000 -0.000195 -0.000023 0.000000 + 16 C -0.688224 7.335500 0.000000 0.000195 0.000023 0.000000 + 17 H 2.731087 -6.994712 0.000000 -0.000070 0.000373 0.000000 + 18 H -2.731087 6.994712 0.000000 0.000070 -0.000373 0.000000 + 19 H 0.090997 -9.319983 0.000000 -0.000133 -0.000397 0.000000 + 20 H -0.090997 9.319983 0.000000 0.000133 0.000397 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.33 | + ---------------------------------------- + | WALL | 0.00 | 0.35 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -382.30823637 0.0D+00 0.00075 0.00023 0.00000 0.00000 3.0 + ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.42204 -0.00030 + 2 Stretch 1 6 1.42197 0.00075 + 3 Stretch 1 12 1.49784 0.00008 + 4 Stretch 2 4 1.42204 -0.00030 + 5 Stretch 2 5 1.42197 0.00075 + 6 Stretch 2 11 1.49784 0.00008 + 7 Stretch 3 5 1.40247 0.00030 + 8 Stretch 3 7 1.09872 0.00010 + 9 Stretch 4 6 1.40247 0.00030 + 10 Stretch 4 8 1.09872 0.00010 + 11 Stretch 5 9 1.09701 -0.00043 + 12 Stretch 6 10 1.09701 -0.00043 + 13 Stretch 11 13 1.10099 0.00044 + 14 Stretch 11 15 1.34423 -0.00023 + 15 Stretch 12 14 1.10099 0.00044 + 16 Stretch 12 16 1.34423 -0.00023 + 17 Stretch 15 17 1.09597 -0.00001 + 18 Stretch 15 19 1.09667 0.00042 + 19 Stretch 16 18 1.09597 -0.00001 + 20 Stretch 16 20 1.09667 0.00042 + 21 Bend 1 3 5 121.14867 -0.00040 + 22 Bend 1 3 7 119.20109 0.00030 + 23 Bend 1 6 4 120.87358 0.00004 + 24 Bend 1 6 10 119.42285 -0.00040 + 25 Bend 1 12 14 114.62953 0.00034 + 26 Bend 1 12 16 126.57992 -0.00015 + 27 Bend 2 4 6 121.14867 -0.00040 + 28 Bend 2 4 8 119.20109 0.00030 + 29 Bend 2 5 3 120.87358 0.00004 + 30 Bend 2 5 9 119.42285 -0.00040 + 31 Bend 2 11 13 114.62953 0.00034 + 32 Bend 2 11 15 126.57992 -0.00015 + 33 Bend 3 1 6 117.97776 0.00035 + 34 Bend 3 1 12 119.12155 -0.00008 + 35 Bend 3 5 9 119.70357 0.00036 + 36 Bend 4 2 5 117.97776 0.00035 + 37 Bend 4 2 11 119.12155 -0.00008 + 38 Bend 4 6 10 119.70357 0.00036 + 39 Bend 5 2 11 122.90069 -0.00027 + 40 Bend 5 3 7 119.65024 0.00009 + 41 Bend 6 1 12 122.90069 -0.00027 + 42 Bend 6 4 8 119.65024 0.00009 + 43 Bend 11 15 17 122.48517 -0.00027 + 44 Bend 11 15 19 121.29492 0.00013 + 45 Bend 12 16 18 122.48517 -0.00027 + 46 Bend 12 16 20 121.29492 0.00013 + 47 Bend 13 11 15 118.79054 -0.00019 + 48 Bend 14 12 16 118.79054 -0.00019 + 49 Bend 17 15 19 116.21990 0.00014 + 50 Bend 18 16 20 116.21990 0.00014 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 -0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 -0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 -0.00000 + 59 Torsion 2 11 15 17 0.00000 -0.00000 + 60 Torsion 2 11 15 19 180.00000 -0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 -0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 -0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 -0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 -0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 -0.00000 + 76 Torsion 5 3 1 12 180.00000 -0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 -0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 -0.00000 + 81 Torsion 7 3 1 12 0.00000 -0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 -0.00000 + 84 Torsion 8 4 6 10 0.00000 -0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 -0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 ag + 6 bu 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.470D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = 2708470 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.46 12464624 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.3082506814 -8.28D+02 1.57D-04 3.59D-05 3.6 + d= 0,ls=0.0,diis 2 -382.3082601414 -9.46D-06 2.28D-05 4.14D-07 3.8 + d= 0,ls=0.0,diis 3 -382.3082601237 1.77D-08 1.28D-05 7.04D-07 4.0 + d= 0,ls=0.0,diis 4 -382.3082602333 -1.10D-07 2.15D-06 1.06D-08 4.2 + + + Total DFT energy = -382.308260233307 + One electron energy = -1400.533951645917 + Coulomb energy = 630.186523548255 + Exchange-Corr. energy = -57.843401188304 + Nuclear repulsion energy = 445.882569052659 + + Numeric. integr. density = 69.999955505858 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.002023D+01 Symmetry=bu + MO Center= 2.5D-17, 2.9D-16, 1.2D-53, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699295 1 C s 6 -0.699295 2 C s + 2 0.031564 1 C s 7 -0.031564 2 C s + 35 0.027388 11 C s 40 -0.027388 12 C s + + Vector 2 Occ=2.000000D+00 E=-1.002018D+01 Symmetry=ag + MO Center= -3.4D-14, -3.2D-14, 2.1D-22, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699293 1 C s 6 0.699293 2 C s + 2 0.031357 1 C s 7 0.031357 2 C s + 35 -0.027753 11 C s 40 -0.027753 12 C s + + Vector 3 Occ=2.000000D+00 E=-1.000811D+01 Symmetry=bu + MO Center= 8.7D-15, 4.4D-14, 4.1D-40, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699822 11 C s 40 -0.699822 12 C s + 36 0.030784 11 C s 41 -0.030784 12 C s + 1 -0.027979 1 C s 6 0.027979 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.000810D+01 Symmetry=ag + MO Center= 2.3D-14, 6.3D-14, 9.0D-19, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699740 11 C s 40 0.699740 12 C s + 36 0.030766 11 C s 41 0.030766 12 C s + 1 0.028187 1 C s 6 0.028187 2 C s + + Vector 5 Occ=2.000000D+00 E=-1.000681D+01 Symmetry=bu + MO Center= -3.9D-11, 2.1D-11, -5.4D-28, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.608806 5 C s 26 -0.608806 6 C s + 11 -0.344404 3 C s 16 0.344404 4 C s + 22 0.030238 5 C s 27 -0.030238 6 C s + 1 -0.027644 1 C s 6 0.027644 2 C s + + Vector 6 Occ=2.000000D+00 E=-1.000681D+01 Symmetry=ag + MO Center= 4.0D-11, -1.7D-11, 7.3D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.593854 5 C s 26 0.593854 6 C s + 11 -0.370592 3 C s 16 -0.370592 4 C s + 22 0.029614 5 C s 27 0.029614 6 C s + + Vector 7 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=bu + MO Center= 4.5D-13, -1.2D-12, -7.6D-31, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.609576 3 C s 16 -0.609576 4 C s + 21 0.345761 5 C s 26 -0.345761 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.000595D+01 Symmetry=ag + MO Center= -9.3D-13, -2.5D-12, -9.4D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.594013 3 C s 16 0.594013 4 C s + 21 0.370869 5 C s 26 0.370869 6 C s + 1 0.028489 1 C s 6 0.028489 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.992326D+00 Symmetry=bu + MO Center= 6.1D-16, -6.3D-17, 3.2D-31, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700479 15 C s 52 -0.700479 16 C s + 48 0.030863 15 C s 53 -0.030863 16 C s + + Vector 10 Occ=2.000000D+00 E=-9.992326D+00 Symmetry=ag + MO Center= 8.5D-17, -8.4D-16, -8.6D-34, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 0.700478 16 C s + 48 0.030863 15 C s 53 0.030863 16 C s + + Vector 11 Occ=2.000000D+00 E=-8.094864D-01 Symmetry=ag + MO Center= -9.8D-15, 2.3D-14, -3.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.274642 1 C s 7 0.274642 2 C s + 12 0.247004 3 C s 17 0.247004 4 C s + 22 0.246775 5 C s 27 0.246775 6 C s + 36 0.127746 11 C s 41 0.127746 12 C s + 1 -0.107834 1 C s 6 -0.107834 2 C s + + Vector 12 Occ=2.000000D+00 E=-7.539678D-01 Symmetry=bu + MO Center= -1.4D-15, 1.8D-15, 4.2D-27, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.297281 11 C s 41 0.297281 12 C s + 2 0.273800 1 C s 7 -0.273800 2 C s + 48 -0.209329 15 C s 53 0.209329 16 C s + 35 0.113855 11 C s 40 -0.113855 12 C s + 22 -0.112841 5 C s 27 0.112841 6 C s + + Vector 13 Occ=2.000000D+00 E=-7.179778D-01 Symmetry=ag + MO Center= -1.8D-16, -2.9D-14, 2.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314944 11 C s 41 0.314944 12 C s + 48 0.309728 15 C s 53 0.309728 16 C s + 12 -0.121197 3 C s 17 -0.121197 4 C s + 35 -0.119295 11 C s 40 -0.119295 12 C s + 47 -0.117451 15 C s 52 -0.117451 16 C s + + Vector 14 Occ=2.000000D+00 E=-6.997680D-01 Symmetry=bu + MO Center= 1.0D-14, -2.7D-15, -2.4D-25, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.356723 3 C s 17 -0.356723 4 C s + 22 0.324703 5 C s 27 -0.324703 6 C s + 11 -0.132173 3 C s 16 0.132173 4 C s + 3 0.124939 1 C px 8 0.124939 2 C px + 21 -0.120374 5 C s 26 0.120374 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.675239D-01 Symmetry=bu + MO Center= 4.5D-17, 7.3D-15, -2.2D-25, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299626 15 C s 53 -0.299626 16 C s + 2 0.274165 1 C s 7 -0.274165 2 C s + 22 -0.200714 5 C s 27 0.200714 6 C s + 36 0.136805 11 C s 41 -0.136805 12 C s + 38 -0.129059 11 C py 43 -0.129059 12 C py + + Vector 16 Occ=2.000000D+00 E=-5.886277D-01 Symmetry=ag + MO Center= -4.8D-16, 6.8D-17, -1.2D-32, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.242639 15 C s 53 0.242639 16 C s + 22 0.232264 5 C s 27 0.232264 6 C s + 2 -0.206945 1 C s 7 -0.206945 2 C s + 14 -0.159629 3 C py 19 0.159629 4 C py + 36 -0.159690 11 C s 41 -0.159690 12 C s + + Vector 17 Occ=2.000000D+00 E=-5.589834D-01 Symmetry=ag + MO Center= -3.2D-16, -3.8D-15, -3.4D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.326170 3 C s 17 0.326170 4 C s + 3 0.185821 1 C px 8 -0.185821 2 C px + 22 -0.172039 5 C s 27 -0.172039 6 C s + 24 0.170227 5 C py 29 -0.170227 6 C py + 31 0.169633 7 H s 32 0.169633 8 H s + + Vector 18 Occ=2.000000D+00 E=-5.316514D-01 Symmetry=bu + MO Center= 6.9D-15, 1.8D-14, -2.3D-25, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.302601 11 C s 41 -0.302601 12 C s + 48 -0.249279 15 C s 53 0.249279 16 C s + 45 0.170560 13 H s 46 -0.170560 14 H s + 57 -0.160325 17 H s 58 0.160325 18 H s + 12 0.154479 3 C s 17 -0.154479 4 C s + + Vector 19 Occ=2.000000D+00 E=-5.101132D-01 Symmetry=ag + MO Center= -7.8D-15, -1.3D-14, -1.6D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.202029 5 C px 28 -0.202029 6 C px + 13 0.183898 3 C px 18 -0.183898 4 C px + 36 0.180817 11 C s 41 0.180817 12 C s + 33 0.169580 9 H s 34 0.169580 10 H s + 22 0.166852 5 C s 27 0.166852 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.574566D-01 Symmetry=ag + MO Center= 4.7D-15, -1.5D-15, -3.8D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.212832 15 C px 54 -0.212832 16 C px + 38 0.184712 11 C py 43 -0.184712 12 C py + 57 0.178979 17 H s 58 0.178979 18 H s + 45 -0.152703 13 H s 46 -0.152703 14 H s + 14 0.141013 3 C py 19 -0.141013 4 C py + + Vector 21 Occ=2.000000D+00 E=-4.393094D-01 Symmetry=bu + MO Center= -1.0D-15, -8.2D-15, -1.2D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.219832 11 C px 42 0.219832 12 C px + 50 0.210061 15 C py 55 0.210061 16 C py + 14 0.184810 3 C py 19 0.184810 4 C py + 59 -0.177838 19 H s 60 0.177838 20 H s + 45 -0.155809 13 H s 46 0.155809 14 H s + + Vector 22 Occ=2.000000D+00 E=-4.107045D-01 Symmetry=bu + MO Center= 1.3D-14, 4.1D-14, 2.1D-25, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.234437 1 C s 7 -0.234437 2 C s + 33 0.230937 9 H s 34 -0.230937 10 H s + 31 -0.225474 7 H s 32 0.225474 8 H s + 13 -0.220391 3 C px 18 -0.220391 4 C px + 24 -0.178651 5 C py 29 -0.178651 6 C py + + Vector 23 Occ=2.000000D+00 E=-3.978699D-01 Symmetry=bu + MO Center= -1.3D-15, 3.0D-15, 1.2D-31, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.251343 5 C px 28 0.251343 6 C px + 49 0.250986 15 C px 54 0.250986 16 C px + 3 -0.219178 1 C px 8 -0.219178 2 C px + 57 0.215607 17 H s 58 -0.215607 18 H s + 38 0.181775 11 C py 43 0.181775 12 C py + + Vector 24 Occ=2.000000D+00 E=-3.961228D-01 Symmetry=ag + MO Center= -1.5D-14, -3.3D-14, 5.7D-31, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338905 15 C py 55 -0.338905 16 C py + 59 -0.262082 19 H s 60 -0.262082 20 H s + 37 0.252156 11 C px 42 -0.252156 12 C px + 45 -0.145755 13 H s 46 -0.145755 14 H s + 24 0.136041 5 C py 29 -0.136041 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.739950D-01 Symmetry=bu + MO Center= -3.2D-16, -3.8D-15, -2.3D-23, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.308557 3 C px 18 0.308557 4 C px + 31 0.253500 7 H s 32 -0.253500 8 H s + 24 -0.225037 5 C py 29 -0.225037 6 C py + 33 0.217272 9 H s 34 -0.217272 10 H s + 23 0.188199 5 C px 28 0.188199 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.511835D-01 Symmetry=bu + MO Center= -1.7D-15, -3.7D-15, -3.0D-24, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.245386 15 C py 55 -0.245386 16 C py + 14 0.224858 3 C py 19 0.224858 4 C py + 37 -0.201221 11 C px 42 -0.201221 12 C px + 24 -0.194246 5 C py 29 -0.194246 6 C py + 38 0.186647 11 C py 43 0.186647 12 C py + + Vector 27 Occ=2.000000D+00 E=-3.472252D-01 Symmetry=ag + MO Center= 3.7D-15, 1.9D-15, -1.0D-15, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295576 15 C px 54 -0.295576 16 C px + 57 0.268134 17 H s 58 0.268134 18 H s + 37 -0.207992 11 C px 42 0.207992 12 C px + 45 0.199893 13 H s 46 0.199893 14 H s + 31 -0.155876 7 H s 32 -0.155876 8 H s + + Vector 28 Occ=2.000000D+00 E=-3.244880D-01 Symmetry=au + MO Center= 3.5D-15, 5.3D-15, 1.4D-15, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.337546 1 C pz 10 0.337546 2 C pz + 15 0.297876 3 C pz 20 0.297876 4 C pz + 25 0.297256 5 C pz 30 0.297256 6 C pz + 39 0.173994 11 C pz 44 0.173994 12 C pz + 51 0.092477 15 C pz 56 0.092477 16 C pz + + Vector 29 Occ=2.000000D+00 E=-3.112002D-01 Symmetry=bu + MO Center= 6.9D-16, 1.8D-15, 5.9D-31, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.258868 13 H s 46 -0.258868 14 H s + 4 0.242223 1 C py 9 0.242223 2 C py + 57 0.230826 17 H s 58 -0.230826 18 H s + 37 -0.217089 11 C px 42 -0.217089 12 C px + 59 -0.212824 19 H s 60 0.212824 20 H s + + Vector 30 Occ=2.000000D+00 E=-2.928468D-01 Symmetry=ag + MO Center= 3.9D-16, 6.7D-16, 7.0D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.278500 3 C py 19 0.278500 4 C py + 4 0.269812 1 C py 9 -0.269812 2 C py + 38 0.249224 11 C py 43 -0.249224 12 C py + 33 -0.238310 9 H s 34 -0.238310 10 H s + 24 0.235403 5 C py 29 -0.235403 6 C py + + Vector 31 Occ=2.000000D+00 E=-2.874097D-01 Symmetry=ag + MO Center= -5.7D-16, -2.6D-16, 3.3D-18, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.298162 1 C px 8 -0.298162 2 C px + 23 0.281411 5 C px 28 -0.281411 6 C px + 31 -0.258905 7 H s 32 -0.258905 8 H s + 13 -0.224683 3 C px 18 0.224683 4 C px + 45 -0.181103 13 H s 46 -0.181103 14 H s + + Vector 32 Occ=2.000000D+00 E=-2.635305D-01 Symmetry=bg + MO Center= -6.7D-16, -5.6D-15, 1.4D-24, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.376563 11 C pz 44 0.376563 12 C pz + 5 0.348845 1 C pz 10 -0.348845 2 C pz + 51 -0.271493 15 C pz 56 0.271493 16 C pz + 25 -0.132821 5 C pz 30 0.132821 6 C pz + 15 0.130735 3 C pz 20 -0.130735 4 C pz + + Vector 33 Occ=2.000000D+00 E=-2.124650D-01 Symmetry=au + MO Center= -1.2D-14, -1.1D-16, -1.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417910 15 C pz 56 0.417910 16 C pz + 39 0.413785 11 C pz 44 0.413785 12 C pz + 15 -0.179148 3 C pz 20 -0.179148 4 C pz + 25 -0.176693 5 C pz 30 -0.176693 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.950570D-01 Symmetry=bg + MO Center= 9.2D-15, -8.2D-16, 4.7D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463098 3 C pz 20 -0.463098 4 C pz + 25 0.458162 5 C pz 30 -0.458162 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.531105D-01 Symmetry=bg + MO Center= 1.2D-16, 5.2D-16, 2.5D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.397304 15 C pz 56 -0.397304 16 C pz + 5 0.387657 1 C pz 10 -0.387657 2 C pz + 25 -0.228774 5 C pz 30 0.228774 6 C pz + 39 0.223581 11 C pz 44 -0.223581 12 C pz + 15 0.217057 3 C pz 20 -0.217057 4 C pz + + Vector 36 Occ=0.000000D+00 E= 3.744591D-02 Symmetry=au + MO Center= 3.6D-18, -2.4D-15, -9.0D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.449819 15 C pz 56 -0.449819 16 C pz + 5 0.442563 1 C pz 10 0.442563 2 C pz + 25 -0.276484 5 C pz 30 -0.276484 6 C pz + 39 0.256322 11 C pz 44 0.256322 12 C pz + 15 -0.233100 3 C pz 20 -0.233100 4 C pz + + Vector 37 Occ=0.000000D+00 E= 9.032264D-02 Symmetry=au + MO Center= 3.7D-16, -3.3D-16, 7.2D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.582541 3 C pz 20 0.582541 4 C pz + 25 -0.553553 5 C pz 30 -0.553553 6 C pz + 5 -0.031462 1 C pz 10 -0.031462 2 C pz + + Vector 38 Occ=0.000000D+00 E= 1.106422D-01 Symmetry=bg + MO Center= -7.6D-16, -9.5D-16, 7.0D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.522254 11 C pz 44 -0.522254 12 C pz + 51 -0.523209 15 C pz 56 0.523209 16 C pz + 15 0.240543 3 C pz 20 -0.240543 4 C pz + 25 -0.232014 5 C pz 30 0.232014 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.821888D-01 Symmetry=au + MO Center= -1.0D-17, 2.1D-15, 1.4D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.529030 11 C pz 44 -0.529030 12 C pz + 5 0.497432 1 C pz 10 0.497432 2 C pz + 51 0.379541 15 C pz 56 0.379541 16 C pz + 25 -0.199861 5 C pz 30 -0.199861 6 C pz + 15 -0.166202 3 C pz 20 -0.166202 4 C pz + + Vector 40 Occ=0.000000D+00 E= 2.724733D-01 Symmetry=bg + MO Center= 5.1D-17, 2.1D-15, 6.5D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543515 1 C pz 10 -0.543515 2 C pz + 25 0.467240 5 C pz 30 -0.467240 6 C pz + 15 -0.464141 3 C pz 20 0.464141 4 C pz + 39 0.287555 11 C pz 44 -0.287555 12 C pz + 51 -0.155949 15 C pz 56 0.155949 16 C pz + + Vector 41 Occ=0.000000D+00 E= 3.321416D-01 Symmetry=ag + MO Center= -7.8D-15, -7.3D-15, -3.3D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.423368 9 H s 34 -0.423368 10 H s + 31 -0.412811 7 H s 32 -0.412811 8 H s + 2 0.402435 1 C s 7 0.402435 2 C s + 59 -0.356499 19 H s 60 -0.356499 20 H s + 38 -0.338794 11 C py 43 0.338794 12 C py + + Vector 42 Occ=0.000000D+00 E= 3.406629D-01 Symmetry=bu + MO Center= 6.2D-15, 1.3D-14, -5.8D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.433703 13 H s 46 -0.433703 14 H s + 13 0.355087 3 C px 18 0.355087 4 C px + 37 0.344884 11 C px 42 0.344884 12 C px + 57 -0.324471 17 H s 58 0.324471 18 H s + 31 -0.319196 7 H s 32 0.319196 8 H s + + Vector 43 Occ=0.000000D+00 E= 3.792966D-01 Symmetry=bu + MO Center= 1.1D-15, -4.2D-15, -2.6D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.542699 11 C s 41 -0.542699 12 C s + 4 0.460617 1 C py 9 0.460617 2 C py + 33 0.411845 9 H s 34 -0.411845 10 H s + 59 0.346503 19 H s 60 -0.346503 20 H s + 2 0.335151 1 C s 7 -0.335151 2 C s + + Vector 44 Occ=0.000000D+00 E= 3.814198D-01 Symmetry=ag + MO Center= -1.4D-15, -1.9D-15, 1.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.575440 13 H s 46 0.575440 14 H s + 57 -0.395682 17 H s 58 -0.395682 18 H s + 12 0.392592 3 C s 17 0.392592 4 C s + 36 -0.381119 11 C s 41 -0.381119 12 C s + 37 0.333941 11 C px 42 -0.333941 12 C px + + Vector 45 Occ=0.000000D+00 E= 4.108891D-01 Symmetry=ag + MO Center= -3.7D-14, 8.1D-14, -3.5D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.650147 15 C s 53 0.650147 16 C s + 22 0.617631 5 C s 27 0.617631 6 C s + 57 -0.510377 17 H s 58 -0.510377 18 H s + 12 -0.452237 3 C s 17 -0.452237 4 C s + 59 -0.325242 19 H s 60 -0.325242 20 H s + + Vector 46 Occ=0.000000D+00 E= 4.118577D-01 Symmetry=bu + MO Center= 2.7D-14, -9.4D-14, 9.4D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.614459 5 C s 27 -0.614459 6 C s + 48 0.537728 15 C s 53 -0.537728 16 C s + 2 0.478074 1 C s 7 -0.478074 2 C s + 57 -0.446754 17 H s 58 0.446754 18 H s + 12 -0.443187 3 C s 17 0.443187 4 C s + + Vector 47 Occ=0.000000D+00 E= 4.266367D-01 Symmetry=bu + MO Center= 5.1D-15, 1.3D-14, -5.8D-18, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.599852 7 H s 32 -0.599852 8 H s + 36 -0.455330 11 C s 41 0.455330 12 C s + 45 0.441107 13 H s 46 -0.441107 14 H s + 12 -0.358256 3 C s 17 0.358256 4 C s + 59 0.337822 19 H s 60 -0.337822 20 H s + + Vector 48 Occ=0.000000D+00 E= 4.396171D-01 Symmetry=ag + MO Center= 7.7D-15, 4.8D-14, 2.9D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.784414 1 C s 7 0.784414 2 C s + 36 -0.563593 11 C s 41 -0.563593 12 C s + 12 -0.492886 3 C s 17 -0.492886 4 C s + 22 -0.415694 5 C s 27 -0.415694 6 C s + 48 0.409543 15 C s 53 0.409543 16 C s + + Vector 49 Occ=0.000000D+00 E= 4.528141D-01 Symmetry=bu + MO Center= -6.1D-16, -4.7D-14, -3.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.712558 15 C s 53 -0.712558 16 C s + 57 -0.526449 17 H s 58 0.526449 18 H s + 33 0.471697 9 H s 34 -0.471697 10 H s + 36 -0.429019 11 C s 41 0.429019 12 C s + 22 -0.407380 5 C s 27 0.407380 6 C s + + Vector 50 Occ=0.000000D+00 E= 4.781995D-01 Symmetry=ag + MO Center= -7.3D-16, 5.8D-17, 2.3D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.706978 3 C s 17 0.706978 4 C s + 22 -0.614992 5 C s 27 -0.614992 6 C s + 59 -0.477345 19 H s 60 -0.477345 20 H s + 48 0.416901 15 C s 53 0.416901 16 C s + 50 -0.383754 15 C py 55 0.383754 16 C py + + Vector 51 Occ=0.000000D+00 E= 5.262032D-01 Symmetry=ag + MO Center= 2.6D-16, 1.1D-15, 1.7D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.601041 1 C py 9 -0.601041 2 C py + 36 -0.487768 11 C s 41 -0.487768 12 C s + 13 -0.460656 3 C px 18 0.460656 4 C px + 2 -0.449324 1 C s 7 -0.449324 2 C s + 49 -0.343007 15 C px 54 0.343007 16 C px + + Vector 52 Occ=0.000000D+00 E= 5.459739D-01 Symmetry=bu + MO Center= 6.0D-17, -1.6D-15, 1.6D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.648583 3 C s 17 -0.648583 4 C s + 3 -0.562380 1 C px 8 -0.562380 2 C px + 50 0.483187 15 C py 55 0.483187 16 C py + 24 -0.475652 5 C py 29 -0.475652 6 C py + 59 0.357001 19 H s 60 -0.357001 20 H s + + Vector 53 Occ=0.000000D+00 E= 5.759724D-01 Symmetry=ag + MO Center= 4.2D-16, 1.8D-15, 3.6D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.529201 3 C px 18 -0.529201 4 C px + 23 -0.530827 5 C px 28 0.530827 6 C px + 33 0.518642 9 H s 34 0.518642 10 H s + 31 -0.447725 7 H s 32 -0.447725 8 H s + 24 0.397308 5 C py 29 -0.397308 6 C py + + Vector 54 Occ=0.000000D+00 E= 5.991881D-01 Symmetry=bu + MO Center= -8.6D-16, -2.4D-15, -7.6D-19, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.721492 3 C py 19 0.721492 4 C py + 22 0.601436 5 C s 27 -0.601436 6 C s + 36 -0.417618 11 C s 41 0.417618 12 C s + 2 -0.396389 1 C s 7 0.396389 2 C s + 24 0.396664 5 C py 29 0.396664 6 C py + + Vector 55 Occ=0.000000D+00 E= 6.249986D-01 Symmetry=bu + MO Center= 1.4D-15, 1.8D-14, -6.1D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.612221 1 C s 7 -0.612221 2 C s + 49 -0.525822 15 C px 54 -0.525822 16 C px + 38 0.479161 11 C py 43 0.479161 12 C py + 23 -0.370630 5 C px 28 -0.370630 6 C px + 57 0.359980 17 H s 58 -0.359980 18 H s + + Vector 56 Occ=0.000000D+00 E= 6.396303D-01 Symmetry=ag + MO Center= -4.4D-16, -2.4D-14, -2.3D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.550815 11 C px 42 -0.550815 12 C px + 50 -0.534386 15 C py 55 0.534386 16 C py + 14 0.380436 3 C py 19 -0.380436 4 C py + 4 -0.365485 1 C py 9 0.365485 2 C py + 59 -0.332750 19 H s 60 -0.332750 20 H s + + Vector 57 Occ=0.000000D+00 E= 6.829101D-01 Symmetry=ag + MO Center= 9.2D-16, 2.6D-14, 7.8D-19, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.662508 11 C py 43 -0.662508 12 C py + 49 -0.579305 15 C px 54 0.579305 16 C px + 24 -0.448964 5 C py 29 0.448964 6 C py + 14 -0.395212 3 C py 19 0.395212 4 C py + 4 -0.382155 1 C py 9 0.382155 2 C py + + Vector 58 Occ=0.000000D+00 E= 7.173147D-01 Symmetry=bu + MO Center= -1.3D-15, -2.1D-14, 3.2D-20, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608682 11 C px 42 0.608682 12 C px + 50 -0.541200 15 C py 55 -0.541200 16 C py + 48 -0.536377 15 C s 53 0.536377 16 C s + 36 0.466142 11 C s 41 -0.466142 12 C s + 38 -0.463186 11 C py 43 -0.463186 12 C py + + Vector 59 Occ=0.000000D+00 E= 7.794681D-01 Symmetry=ag + MO Center= 2.5D-16, -3.3D-15, 1.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.701614 1 C px 8 -0.701614 2 C px + 14 -0.535398 3 C py 19 0.535398 4 C py + 23 -0.436021 5 C px 28 0.436021 6 C px + 37 0.429242 11 C px 42 -0.429242 12 C px + 24 -0.413206 5 C py 29 0.413206 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.944606D-01 Symmetry=bu + MO Center= -2.9D-16, 3.8D-15, -1.0D-20, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657608 1 C py 9 0.657608 2 C py + 13 -0.566199 3 C px 18 -0.566199 4 C px + 23 0.500829 5 C px 28 0.500829 6 C px + 22 -0.417833 5 C s 27 0.417833 6 C s + 24 -0.389608 5 C py 29 -0.389608 6 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2635.125653668161 0.266339216563 0.000000000000 + 0.266339216563 390.116667172343 0.000000000000 + 0.000000000000 0.000000000000 3025.242320840506 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.343759 -140.900429 -140.900429 244.457098 + 2 1 1 0 0.052012 2.913285 2.913285 -5.774557 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.702417 -768.250552 -768.250552 1498.798687 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.586768 -21.793384 -21.793384 0.000000 + + + Parallel integral file used 9 records with 0 large values + + Line search: + step= 1.00 grad=-4.2D-05 hess= 1.8D-05 energy= -382.308260 mode=downhill + new step= 1.15 predicted energy= -382.308261 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23489359 1.41633849 0.00000000 + 2 C 6.0000 -0.23489359 -1.41633849 0.00000000 + 3 C 6.0000 1.31378480 0.48913563 0.00000000 + 4 C 6.0000 -1.31378480 -0.48913563 0.00000000 + 5 C 6.0000 1.08693678 -0.89460429 0.00000000 + 6 C 6.0000 -1.08693678 0.89460429 0.00000000 + 7 H 1.0000 2.34436749 0.86975862 0.00000000 + 8 H 1.0000 -2.34436749 -0.86975862 0.00000000 + 9 H 1.0000 1.94305618 -1.58193329 0.00000000 + 10 H 1.0000 -1.94305618 1.58193329 0.00000000 + 11 C 6.0000 -0.53372272 -2.88402375 0.00000000 + 12 C 6.0000 0.53372272 2.88402375 0.00000000 + 13 H 1.0000 -1.60616081 -3.13004802 0.00000000 + 14 H 1.0000 1.60616081 3.13004802 0.00000000 + 15 C 6.0000 0.36346121 -3.88492103 0.00000000 + 16 C 6.0000 -0.36346121 3.88492103 0.00000000 + 17 H 1.0000 1.44545793 -3.70934854 0.00000000 + 18 H 1.0000 -1.44545793 3.70934854 0.00000000 + 19 H 1.0000 0.04530877 -4.93375333 0.00000000 + 20 H 1.0000 -0.04530877 4.93375333 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.8743954986 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507877 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.470D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = 2708460 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.46 12464624 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.3082604202 -8.28D+02 2.39D-05 8.29D-07 4.9 + d= 0,ls=0.0,diis 2 -382.3082606373 -2.17D-07 4.90D-06 1.48D-08 5.1 + + + Total DFT energy = -382.308260637286 + One electron energy = -1400.517459249630 + Coulomb energy = 630.178288890574 + Exchange-Corr. energy = -57.843485776814 + Nuclear repulsion energy = 445.874395498584 + + Numeric. integr. density = 69.999955439014 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.002021D+01 Symmetry=bu + MO Center= 9.6D-12, 5.8D-11, -1.1D-32, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699294 1 C s 6 -0.699294 2 C s + 2 0.031565 1 C s 7 -0.031565 2 C s + 35 0.027425 11 C s 40 -0.027425 12 C s + + Vector 2 Occ=2.000000D+00 E=-1.002016D+01 Symmetry=ag + MO Center= -9.6D-12, -5.8D-11, 3.4D-24, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699292 1 C s 6 0.699292 2 C s + 2 0.031358 1 C s 7 0.031358 2 C s + 35 -0.027788 11 C s 40 -0.027788 12 C s + + Vector 3 Occ=2.000000D+00 E=-1.000811D+01 Symmetry=bu + MO Center= -6.3D-10, -3.4D-09, 1.1D-28, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699824 11 C s 40 -0.699824 12 C s + 36 0.030785 11 C s 41 -0.030785 12 C s + 1 -0.028024 1 C s 6 0.028024 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.000811D+01 Symmetry=ag + MO Center= 6.3D-10, 3.4D-09, 3.6D-19, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699742 11 C s 40 0.699742 12 C s + 36 0.030767 11 C s 41 0.030767 12 C s + 1 0.028230 1 C s 6 0.028230 2 C s + + Vector 5 Occ=2.000000D+00 E=-1.000680D+01 Symmetry=bu + MO Center= 1.3D-14, 2.8D-14, -7.6D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.614348 5 C s 26 -0.614348 6 C s + 11 -0.334453 3 C s 16 0.334453 4 C s + 22 0.030389 5 C s 27 -0.030389 6 C s + 1 -0.027508 1 C s 6 0.027508 2 C s + + Vector 6 Occ=2.000000D+00 E=-1.000679D+01 Symmetry=ag + MO Center= 1.2D-12, 4.7D-12, -6.3D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.599158 5 C s 26 0.599158 6 C s + 11 -0.361958 3 C s 16 -0.361958 4 C s + 22 0.029767 5 C s 27 0.029767 6 C s + + Vector 7 Occ=2.000000D+00 E=-1.000606D+01 Symmetry=bu + MO Center= 6.4D-12, -3.9D-12, -6.8D-30, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.615096 3 C s 16 -0.615096 4 C s + 21 0.335817 5 C s 26 -0.335817 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.000592D+01 Symmetry=ag + MO Center= -7.6D-12, -9.0D-13, 6.2D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.599319 3 C s 16 0.599319 4 C s + 21 0.362238 5 C s 26 0.362238 6 C s + 1 0.028357 1 C s 6 0.028357 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.992370D+00 Symmetry=bu + MO Center= -6.1D-16, 9.8D-17, -1.7D-31, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 -0.700478 16 C s + 48 0.030863 15 C s 53 -0.030863 16 C s + + Vector 10 Occ=2.000000D+00 E=-9.992370D+00 Symmetry=ag + MO Center= 7.8D-16, -7.2D-16, -1.8D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 0.700478 16 C s + 48 0.030863 15 C s 53 0.030863 16 C s + + Vector 11 Occ=2.000000D+00 E=-8.094835D-01 Symmetry=ag + MO Center= 5.4D-17, -7.4D-15, -5.5D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.274628 1 C s 7 0.274628 2 C s + 12 0.247004 3 C s 17 0.247004 4 C s + 22 0.246791 5 C s 27 0.246791 6 C s + 36 0.127732 11 C s 41 0.127732 12 C s + 1 -0.107829 1 C s 6 -0.107829 2 C s + + Vector 12 Occ=2.000000D+00 E=-7.539665D-01 Symmetry=bu + MO Center= 1.2D-15, 1.9D-14, -3.6D-27, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.297294 11 C s 41 0.297294 12 C s + 2 0.273790 1 C s 7 -0.273790 2 C s + 48 -0.209354 15 C s 53 0.209354 16 C s + 35 0.113860 11 C s 40 -0.113860 12 C s + 22 -0.112884 5 C s 27 0.112884 6 C s + + Vector 13 Occ=2.000000D+00 E=-7.179934D-01 Symmetry=ag + MO Center= 7.1D-15, 4.0D-14, -7.2D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314948 11 C s 41 0.314948 12 C s + 48 0.309742 15 C s 53 0.309742 16 C s + 12 -0.121154 3 C s 17 -0.121154 4 C s + 35 -0.119299 11 C s 40 -0.119299 12 C s + 47 -0.117455 15 C s 52 -0.117455 16 C s + + Vector 14 Occ=2.000000D+00 E=-6.997408D-01 Symmetry=bu + MO Center= -1.3D-14, -6.5D-15, 1.0D-29, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.356661 3 C s 17 -0.356661 4 C s + 22 0.324822 5 C s 27 -0.324822 6 C s + 11 -0.132151 3 C s 16 0.132151 4 C s + 3 0.124929 1 C px 8 0.124929 2 C px + 21 -0.120415 5 C s 26 0.120415 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.675537D-01 Symmetry=bu + MO Center= 2.6D-16, -5.0D-14, 1.8D-25, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299648 15 C s 53 -0.299648 16 C s + 2 0.274188 1 C s 7 -0.274188 2 C s + 22 -0.200478 5 C s 27 0.200478 6 C s + 36 0.136771 11 C s 41 -0.136771 12 C s + 38 -0.129058 11 C py 43 -0.129058 12 C py + + Vector 16 Occ=2.000000D+00 E=-5.886425D-01 Symmetry=ag + MO Center= 4.9D-16, 2.8D-15, -2.5D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.242818 15 C s 53 0.242818 16 C s + 22 0.232022 5 C s 27 0.232022 6 C s + 2 -0.207034 1 C s 7 -0.207034 2 C s + 14 -0.159569 3 C py 19 0.159569 4 C py + 36 -0.159724 11 C s 41 -0.159724 12 C s + + Vector 17 Occ=2.000000D+00 E=-5.589534D-01 Symmetry=ag + MO Center= 2.2D-16, -5.4D-16, 5.9D-33, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.326189 3 C s 17 0.326189 4 C s + 3 0.185966 1 C px 8 -0.185966 2 C px + 22 -0.172243 5 C s 27 -0.172243 6 C s + 24 0.170193 5 C py 29 -0.170193 6 C py + 31 0.169694 7 H s 32 0.169694 8 H s + + Vector 18 Occ=2.000000D+00 E=-5.316846D-01 Symmetry=bu + MO Center= 2.9D-15, -1.5D-15, 1.0D-25, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.302585 11 C s 41 -0.302585 12 C s + 48 -0.249282 15 C s 53 0.249282 16 C s + 45 0.170564 13 H s 46 -0.170564 14 H s + 57 -0.160283 17 H s 58 0.160283 18 H s + 12 0.154479 3 C s 17 -0.154479 4 C s + + Vector 19 Occ=2.000000D+00 E=-5.101375D-01 Symmetry=ag + MO Center= 5.3D-16, -4.9D-16, 4.6D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.202051 5 C px 28 -0.202051 6 C px + 13 0.183809 3 C px 18 -0.183809 4 C px + 36 0.180828 11 C s 41 0.180828 12 C s + 33 0.169625 9 H s 34 0.169625 10 H s + 22 0.166973 5 C s 27 0.166973 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.574324D-01 Symmetry=ag + MO Center= -3.1D-17, 1.3D-15, 5.7D-33, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.212864 15 C px 54 -0.212864 16 C px + 38 0.184723 11 C py 43 -0.184723 12 C py + 57 0.178969 17 H s 58 0.178969 18 H s + 45 -0.152629 13 H s 46 -0.152629 14 H s + 14 0.140958 3 C py 19 -0.140958 4 C py + + Vector 21 Occ=2.000000D+00 E=-4.393235D-01 Symmetry=bu + MO Center= 6.2D-16, 4.4D-15, -5.7D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.219917 11 C px 42 0.219917 12 C px + 50 0.210050 15 C py 55 0.210050 16 C py + 14 0.184780 3 C py 19 0.184780 4 C py + 59 -0.177814 19 H s 60 0.177814 20 H s + 45 -0.155851 13 H s 46 0.155851 14 H s + + Vector 22 Occ=2.000000D+00 E=-4.106547D-01 Symmetry=bu + MO Center= -1.3D-14, -4.1D-14, 1.9D-22, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.234310 1 C s 7 -0.234310 2 C s + 33 0.231015 9 H s 34 -0.231015 10 H s + 31 -0.225295 7 H s 32 0.225295 8 H s + 13 -0.220099 3 C px 18 -0.220099 4 C px + 24 -0.178744 5 C py 29 -0.178744 6 C py + + Vector 23 Occ=2.000000D+00 E=-3.978950D-01 Symmetry=bu + MO Center= 4.0D-16, -5.1D-15, 5.6D-24, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.251353 5 C px 28 0.251353 6 C px + 49 0.251065 15 C px 54 0.251065 16 C px + 3 -0.218929 1 C px 8 -0.218929 2 C px + 57 0.215641 17 H s 58 -0.215641 18 H s + 38 0.181802 11 C py 43 0.181802 12 C py + + Vector 24 Occ=2.000000D+00 E=-3.961519D-01 Symmetry=ag + MO Center= 1.8D-14, 4.5D-14, -1.0D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338901 15 C py 55 -0.338901 16 C py + 59 -0.262013 19 H s 60 -0.262013 20 H s + 37 0.252237 11 C px 42 -0.252237 12 C px + 45 -0.145846 13 H s 46 -0.145846 14 H s + 24 0.135943 5 C py 29 -0.135943 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.739255D-01 Symmetry=bu + MO Center= -3.6D-15, 5.5D-15, 2.8D-22, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.308701 3 C px 18 0.308701 4 C px + 31 0.253687 7 H s 32 -0.253687 8 H s + 24 -0.224878 5 C py 29 -0.224878 6 C py + 33 0.217137 9 H s 34 -0.217137 10 H s + 23 0.188223 5 C px 28 0.188223 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.512171D-01 Symmetry=bu + MO Center= -1.4D-15, -1.2D-14, -1.2D-23, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.245335 15 C py 55 -0.245335 16 C py + 14 0.224936 3 C py 19 0.224936 4 C py + 37 -0.201137 11 C px 42 -0.201137 12 C px + 24 -0.194395 5 C py 29 -0.194395 6 C py + 38 0.186485 11 C py 43 0.186485 12 C py + + Vector 27 Occ=2.000000D+00 E=-3.472574D-01 Symmetry=ag + MO Center= -6.6D-16, 2.7D-15, 9.7D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295628 15 C px 54 -0.295628 16 C px + 57 0.268143 17 H s 58 0.268143 18 H s + 37 -0.207885 11 C px 42 0.207885 12 C px + 45 0.199869 13 H s 46 0.199869 14 H s + 31 -0.155783 7 H s 32 -0.155783 8 H s + + Vector 28 Occ=2.000000D+00 E=-3.244846D-01 Symmetry=au + MO Center= -3.1D-15, 3.0D-15, -2.0D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.337533 1 C pz 10 0.337533 2 C pz + 15 0.297863 3 C pz 20 0.297863 4 C pz + 25 0.297271 5 C pz 30 0.297271 6 C pz + 39 0.173997 11 C pz 44 0.173997 12 C pz + 51 0.092487 15 C pz 56 0.092487 16 C pz + + Vector 29 Occ=2.000000D+00 E=-3.112174D-01 Symmetry=bu + MO Center= -5.3D-17, 2.4D-16, 1.1D-24, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.258846 13 H s 46 -0.258846 14 H s + 4 0.242273 1 C py 9 0.242273 2 C py + 57 0.230776 17 H s 58 -0.230776 18 H s + 37 -0.217077 11 C px 42 -0.217077 12 C px + 59 -0.212879 19 H s 60 0.212879 20 H s + + Vector 30 Occ=2.000000D+00 E=-2.928207D-01 Symmetry=ag + MO Center= 9.0D-16, 2.2D-15, -2.6D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.278543 3 C py 19 0.278543 4 C py + 4 0.270017 1 C py 9 -0.270017 2 C py + 38 0.249377 11 C py 43 -0.249377 12 C py + 33 -0.237999 9 H s 34 -0.237999 10 H s + 24 0.235539 5 C py 29 -0.235539 6 C py + + Vector 31 Occ=2.000000D+00 E=-2.873910D-01 Symmetry=ag + MO Center= -8.6D-16, -5.5D-16, 3.5D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.298497 1 C px 8 -0.298497 2 C px + 23 0.281526 5 C px 28 -0.281526 6 C px + 31 -0.259029 7 H s 32 -0.259029 8 H s + 13 -0.225060 3 C px 18 0.225060 4 C px + 45 -0.180856 13 H s 46 -0.180856 14 H s + + Vector 32 Occ=2.000000D+00 E=-2.635357D-01 Symmetry=bg + MO Center= -1.9D-16, -2.9D-15, -9.0D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.376572 11 C pz 44 0.376572 12 C pz + 5 0.348816 1 C pz 10 -0.348816 2 C pz + 51 -0.271529 15 C pz 56 0.271529 16 C pz + 25 -0.132926 5 C pz 30 0.132926 6 C pz + 15 0.130594 3 C pz 20 -0.130594 4 C pz + + Vector 33 Occ=2.000000D+00 E=-2.124827D-01 Symmetry=au + MO Center= 9.9D-15, 2.2D-15, 8.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417921 15 C pz 56 0.417921 16 C pz + 39 0.413770 11 C pz 44 0.413770 12 C pz + 15 -0.179136 3 C pz 20 -0.179136 4 C pz + 25 -0.176698 5 C pz 30 -0.176698 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.950362D-01 Symmetry=bg + MO Center= -6.3D-15, 4.1D-16, -9.2D-19, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463017 3 C pz 20 -0.463017 4 C pz + 25 0.458257 5 C pz 30 -0.458257 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.531254D-01 Symmetry=bg + MO Center= 5.9D-17, -2.7D-15, 3.0D-19, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.397299 15 C pz 56 -0.397299 16 C pz + 5 0.387679 1 C pz 10 -0.387679 2 C pz + 25 -0.228477 5 C pz 30 0.228477 6 C pz + 39 0.223539 11 C pz 44 -0.223539 12 C pz + 15 0.217362 3 C pz 20 -0.217362 4 C pz + + Vector 36 Occ=0.000000D+00 E= 3.743854D-02 Symmetry=au + MO Center= -1.8D-16, -2.8D-15, -1.2D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.449848 15 C pz 56 -0.449848 16 C pz + 5 0.442538 1 C pz 10 0.442538 2 C pz + 25 -0.276317 5 C pz 30 -0.276317 6 C pz + 39 0.256375 11 C pz 44 0.256375 12 C pz + 15 -0.233225 3 C pz 20 -0.233225 4 C pz + + Vector 37 Occ=0.000000D+00 E= 9.035798D-02 Symmetry=au + MO Center= 1.6D-16, 2.7D-16, -3.1D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.582517 3 C pz 20 0.582517 4 C pz + 25 -0.553601 5 C pz 30 -0.553601 6 C pz + 5 -0.031391 1 C pz 10 -0.031391 2 C pz + + Vector 38 Occ=0.000000D+00 E= 1.106312D-01 Symmetry=bg + MO Center= -1.2D-16, -4.0D-15, -1.9D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.522279 11 C pz 44 -0.522279 12 C pz + 51 -0.523210 15 C pz 56 0.523210 16 C pz + 15 0.240523 3 C pz 20 -0.240523 4 C pz + 25 -0.231982 5 C pz 30 0.231982 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.821934D-01 Symmetry=au + MO Center= -1.6D-16, 4.9D-15, 3.8D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.529016 11 C pz 44 -0.529016 12 C pz + 5 0.497475 1 C pz 10 0.497475 2 C pz + 51 0.379500 15 C pz 56 0.379500 16 C pz + 25 -0.199966 5 C pz 30 -0.199966 6 C pz + 15 -0.166124 3 C pz 20 -0.166124 4 C pz + + Vector 40 Occ=0.000000D+00 E= 2.725058D-01 Symmetry=bg + MO Center= 1.9D-17, 1.4D-15, 1.2D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543524 1 C pz 10 -0.543524 2 C pz + 25 0.467292 5 C pz 30 -0.467292 6 C pz + 15 -0.464132 3 C pz 20 0.464132 4 C pz + 39 0.287531 11 C pz 44 -0.287531 12 C pz + 51 -0.155915 15 C pz 56 0.155915 16 C pz + + Vector 41 Occ=0.000000D+00 E= 3.320931D-01 Symmetry=ag + MO Center= -1.9D-14, -2.0D-14, 2.6D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.423309 9 H s 34 -0.423309 10 H s + 31 -0.412659 7 H s 32 -0.412659 8 H s + 2 0.402539 1 C s 7 0.402539 2 C s + 59 -0.356214 19 H s 60 -0.356214 20 H s + 38 -0.338877 11 C py 43 0.338877 12 C py + + Vector 42 Occ=0.000000D+00 E= 3.406682D-01 Symmetry=bu + MO Center= 1.6D-14, 2.3D-14, -1.7D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.433671 13 H s 46 -0.433671 14 H s + 13 0.355024 3 C px 18 0.355024 4 C px + 37 0.344919 11 C px 42 0.344919 12 C px + 57 -0.324700 17 H s 58 0.324700 18 H s + 31 -0.318780 7 H s 32 0.318780 8 H s + + Vector 43 Occ=0.000000D+00 E= 3.792676D-01 Symmetry=bu + MO Center= -5.7D-15, -4.2D-15, 1.3D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.542103 11 C s 41 -0.542103 12 C s + 4 0.460447 1 C py 9 0.460447 2 C py + 33 0.412846 9 H s 34 -0.412846 10 H s + 59 0.345793 19 H s 60 -0.345793 20 H s + 2 0.334588 1 C s 7 -0.334588 2 C s + + Vector 44 Occ=0.000000D+00 E= 3.814410D-01 Symmetry=ag + MO Center= 1.4D-14, 7.2D-15, -1.5D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.574760 13 H s 46 0.574760 14 H s + 57 -0.396370 17 H s 58 -0.396370 18 H s + 12 0.392408 3 C s 17 0.392408 4 C s + 36 -0.380922 11 C s 41 -0.380922 12 C s + 37 0.333235 11 C px 42 -0.333235 12 C px + + Vector 45 Occ=0.000000D+00 E= 4.109711D-01 Symmetry=ag + MO Center= -3.7D-13, 1.0D-12, 2.1D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.650630 15 C s 53 0.650630 16 C s + 22 0.617118 5 C s 27 0.617118 6 C s + 57 -0.509954 17 H s 58 -0.509954 18 H s + 12 -0.453631 3 C s 17 -0.453631 4 C s + 59 -0.325984 19 H s 60 -0.325984 20 H s + + Vector 46 Occ=0.000000D+00 E= 4.119513D-01 Symmetry=bu + MO Center= 3.7D-13, -1.0D-12, 9.9D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.614592 5 C s 27 -0.614592 6 C s + 48 0.537470 15 C s 53 -0.537470 16 C s + 2 0.478326 1 C s 7 -0.478326 2 C s + 57 -0.446650 17 H s 58 0.446650 18 H s + 12 -0.443517 3 C s 17 0.443517 4 C s + + Vector 47 Occ=0.000000D+00 E= 4.267666D-01 Symmetry=bu + MO Center= -3.9D-15, -7.3D-15, 5.5D-18, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.599346 7 H s 32 -0.599346 8 H s + 36 -0.456674 11 C s 41 0.456674 12 C s + 45 0.441702 13 H s 46 -0.441702 14 H s + 12 -0.356654 3 C s 17 0.356654 4 C s + 59 0.337782 19 H s 60 -0.337782 20 H s + + Vector 48 Occ=0.000000D+00 E= 4.396606D-01 Symmetry=ag + MO Center= -7.6D-16, -3.8D-15, -2.0D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.784763 1 C s 7 0.784763 2 C s + 36 -0.564635 11 C s 41 -0.564635 12 C s + 12 -0.491689 3 C s 17 -0.491689 4 C s + 22 -0.416484 5 C s 27 -0.416484 6 C s + 48 0.409412 15 C s 53 0.409412 16 C s + + Vector 49 Occ=0.000000D+00 E= 4.526778D-01 Symmetry=bu + MO Center= -1.7D-14, 4.0D-14, -3.0D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.713372 15 C s 53 -0.713372 16 C s + 57 -0.526528 17 H s 58 0.526528 18 H s + 33 0.470914 9 H s 34 -0.470914 10 H s + 36 -0.429011 11 C s 41 0.429011 12 C s + 22 -0.407486 5 C s 27 0.407486 6 C s + + Vector 50 Occ=0.000000D+00 E= 4.781784D-01 Symmetry=ag + MO Center= 1.7D-14, -2.5D-14, 7.3D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.707155 3 C s 17 0.707155 4 C s + 22 -0.614309 5 C s 27 -0.614309 6 C s + 59 -0.477628 19 H s 60 -0.477628 20 H s + 48 0.417099 15 C s 53 0.417099 16 C s + 50 -0.383922 15 C py 55 0.383922 16 C py + + Vector 51 Occ=0.000000D+00 E= 5.263025D-01 Symmetry=ag + MO Center= 9.3D-17, -1.8D-15, 3.3D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.600868 1 C py 9 -0.600868 2 C py + 36 -0.487164 11 C s 41 -0.487164 12 C s + 13 -0.461924 3 C px 18 0.461924 4 C px + 2 -0.449382 1 C s 7 -0.449382 2 C s + 49 -0.343149 15 C px 54 0.343149 16 C px + + Vector 52 Occ=0.000000D+00 E= 5.459192D-01 Symmetry=bu + MO Center= -5.6D-16, -5.6D-16, -3.4D-19, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.648711 3 C s 17 -0.648711 4 C s + 3 -0.562615 1 C px 8 -0.562615 2 C px + 50 0.483140 15 C py 55 0.483140 16 C py + 24 -0.475260 5 C py 29 -0.475260 6 C py + 59 0.357134 19 H s 60 -0.357134 20 H s + + Vector 53 Occ=0.000000D+00 E= 5.759099D-01 Symmetry=ag + MO Center= 1.4D-15, -2.4D-15, -6.7D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.532155 5 C px 28 0.532155 6 C px + 13 0.527939 3 C px 18 -0.527939 4 C px + 33 0.518548 9 H s 34 0.518548 10 H s + 31 -0.447598 7 H s 32 -0.447598 8 H s + 24 0.396843 5 C py 29 -0.396843 6 C py + + Vector 54 Occ=0.000000D+00 E= 5.993049D-01 Symmetry=bu + MO Center= -2.0D-15, 1.3D-15, -3.8D-18, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.721225 3 C py 19 0.721225 4 C py + 22 0.601669 5 C s 27 -0.601669 6 C s + 36 -0.417996 11 C s 41 0.417996 12 C s + 24 0.396984 5 C py 29 0.396984 6 C py + 2 -0.394875 1 C s 7 0.394875 2 C s + + Vector 55 Occ=0.000000D+00 E= 6.250179D-01 Symmetry=bu + MO Center= -8.6D-17, -2.7D-16, -8.9D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.612825 1 C s 7 -0.612825 2 C s + 49 -0.525303 15 C px 54 -0.525303 16 C px + 38 0.478930 11 C py 43 0.478930 12 C py + 23 -0.371365 5 C px 28 -0.371365 6 C px + 57 0.359432 17 H s 58 -0.359432 18 H s + + Vector 56 Occ=0.000000D+00 E= 6.396025D-01 Symmetry=ag + MO Center= -3.5D-17, -2.4D-15, -1.5D-17, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.551056 11 C px 42 -0.551056 12 C px + 50 -0.534382 15 C py 55 0.534382 16 C py + 14 0.379982 3 C py 19 -0.379982 4 C py + 4 -0.365632 1 C py 9 0.365632 2 C py + 59 -0.333033 19 H s 60 -0.333033 20 H s + + Vector 57 Occ=0.000000D+00 E= 6.829262D-01 Symmetry=ag + MO Center= -1.9D-16, 2.6D-16, 3.0D-18, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.662430 11 C py 43 -0.662430 12 C py + 49 -0.579123 15 C px 54 0.579123 16 C px + 24 -0.448922 5 C py 29 0.448922 6 C py + 14 -0.395676 3 C py 19 0.395676 4 C py + 4 -0.382248 1 C py 9 0.382248 2 C py + + Vector 58 Occ=0.000000D+00 E= 7.173123D-01 Symmetry=bu + MO Center= -2.4D-16, 3.4D-16, 1.9D-20, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608782 11 C px 42 0.608782 12 C px + 50 -0.541294 15 C py 55 -0.541294 16 C py + 48 -0.536128 15 C s 53 0.536128 16 C s + 36 0.466063 11 C s 41 -0.466063 12 C s + 38 -0.462934 11 C py 43 -0.462934 12 C py + + Vector 59 Occ=0.000000D+00 E= 7.795392D-01 Symmetry=ag + MO Center= -1.3D-17, -5.4D-16, -1.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.701497 1 C px 8 -0.701497 2 C px + 14 -0.535601 3 C py 19 0.535601 4 C py + 23 -0.436027 5 C px 28 0.436027 6 C px + 37 0.429153 11 C px 42 -0.429153 12 C px + 24 -0.413535 5 C py 29 0.413535 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.944987D-01 Symmetry=bu + MO Center= 1.9D-16, -3.2D-17, 4.5D-22, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657596 1 C py 9 0.657596 2 C py + 13 -0.565872 3 C px 18 -0.565872 4 C px + 23 0.501474 5 C px 28 0.501474 6 C px + 22 -0.418439 5 C s 27 0.418439 6 C s + 24 -0.388653 5 C py 29 -0.388653 6 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2635.639477620609 0.306670520948 0.000000000000 + 0.306670520948 390.010177857124 0.000000000000 + 0.000000000000 0.000000000000 3025.649655477733 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.343460 -140.874574 -140.874574 244.405689 + 2 1 1 0 0.051245 2.923749 2.923749 -5.796253 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.704356 -768.390438 -768.390438 1499.076520 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.586682 -21.793341 -21.793341 0.000000 + + + Parallel integral file used 9 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Divinylbenzene in STO-3G basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.443885 2.676492 0.000000 -0.000243 -0.000044 0.000000 + 2 C -0.443885 -2.676492 0.000000 0.000243 0.000044 0.000000 + 3 C 2.482693 0.924332 0.000000 -0.000056 0.000044 0.000000 + 4 C -2.482693 -0.924332 0.000000 0.000056 -0.000044 0.000000 + 5 C 2.054013 -1.690557 0.000000 -0.000094 0.000186 0.000000 + 6 C -2.054013 1.690557 0.000000 0.000094 -0.000186 0.000000 + 7 H 4.430212 1.643605 0.000000 0.000011 -0.000087 0.000000 + 8 H -4.430212 -1.643605 0.000000 -0.000011 0.000087 0.000000 + 9 H 3.671844 -2.989420 0.000000 0.000084 -0.000264 0.000000 + 10 H -3.671844 2.989420 0.000000 -0.000084 0.000264 0.000000 + 11 C -1.008590 -5.450015 0.000000 0.000041 -0.000237 0.000000 + 12 C 1.008590 5.450015 0.000000 -0.000041 0.000237 0.000000 + 13 H -3.035204 -5.914933 0.000000 0.000101 0.000001 0.000000 + 14 H 3.035204 5.914933 0.000000 -0.000101 -0.000001 0.000000 + 15 C 0.686842 -7.341436 0.000000 -0.000366 -0.000079 0.000000 + 16 C -0.686842 7.341436 0.000000 0.000366 0.000079 0.000000 + 17 H 2.731519 -7.009652 0.000000 0.000117 -0.000008 0.000000 + 18 H -2.731519 7.009652 0.000000 -0.000117 0.000008 0.000000 + 19 H 0.085621 -9.323442 0.000000 0.000115 0.000135 0.000000 + 20 H -0.085621 9.323442 0.000000 -0.000115 -0.000135 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.34 | + ---------------------------------------- + | WALL | 0.00 | 0.36 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -382.30826064 -2.4D-05 0.00023 0.00007 0.00465 0.01494 6.1 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.42257 0.00016 + 2 Stretch 1 6 1.42107 -0.00013 + 3 Stretch 1 12 1.49780 0.00018 + 4 Stretch 2 4 1.42257 0.00016 + 5 Stretch 2 5 1.42107 -0.00013 + 6 Stretch 2 11 1.49780 0.00018 + 7 Stretch 3 5 1.40221 0.00007 + 8 Stretch 3 7 1.09862 -0.00002 + 9 Stretch 4 6 1.40221 0.00007 + 10 Stretch 4 8 1.09862 -0.00002 + 11 Stretch 5 9 1.09789 0.00023 + 12 Stretch 6 10 1.09789 0.00023 + 13 Stretch 11 13 1.10030 -0.00010 + 14 Stretch 11 15 1.34415 -0.00013 + 15 Stretch 12 14 1.10030 -0.00010 + 16 Stretch 12 16 1.34415 -0.00013 + 17 Stretch 15 17 1.09615 0.00011 + 18 Stretch 15 19 1.09602 -0.00016 + 19 Stretch 16 18 1.09615 0.00011 + 20 Stretch 16 20 1.09602 -0.00016 + 21 Bend 1 3 5 121.36572 0.00004 + 22 Bend 1 3 7 119.05352 0.00003 + 23 Bend 1 6 4 120.84960 -0.00001 + 24 Bend 1 6 10 119.70158 -0.00008 + 25 Bend 1 12 14 114.42890 -0.00000 + 26 Bend 1 12 16 126.61916 0.00003 + 27 Bend 2 4 6 121.36572 0.00004 + 28 Bend 2 4 8 119.05352 0.00003 + 29 Bend 2 5 3 120.84960 -0.00001 + 30 Bend 2 5 9 119.70158 -0.00008 + 31 Bend 2 11 13 114.42890 -0.00000 + 32 Bend 2 11 15 126.61916 0.00003 + 33 Bend 3 1 6 117.78468 -0.00002 + 34 Bend 3 1 12 119.16744 0.00002 + 35 Bend 3 5 9 119.44882 0.00009 + 36 Bend 4 2 5 117.78468 -0.00002 + 37 Bend 4 2 11 119.16744 0.00002 + 38 Bend 4 6 10 119.44882 0.00009 + 39 Bend 5 2 11 123.04788 0.00000 + 40 Bend 5 3 7 119.58076 -0.00007 + 41 Bend 6 1 12 123.04788 0.00000 + 42 Bend 6 4 8 119.58076 -0.00007 + 43 Bend 11 15 17 122.65552 -0.00001 + 44 Bend 11 15 19 121.25297 0.00004 + 45 Bend 12 16 18 122.65552 -0.00001 + 46 Bend 12 16 20 121.25297 0.00004 + 47 Bend 13 11 15 118.95194 -0.00002 + 48 Bend 14 12 16 118.95194 -0.00002 + 49 Bend 17 15 19 116.09152 -0.00003 + 50 Bend 18 16 20 116.09152 -0.00003 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Time after variat. SCF: 6.1 + Time prior to 1st pass: 6.1 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.470D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = 2708470 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.46 12464624 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.3082614823 -8.28D+02 2.00D-05 5.16D-07 6.7 + d= 0,ls=0.0,diis 2 -382.3082615466 -6.42D-08 1.36D-05 2.58D-07 6.9 + d= 0,ls=0.0,diis 3 -382.3082615612 -1.46D-08 5.97D-06 1.80D-07 7.1 + + + Total DFT energy = -382.308261561162 + One electron energy = -1400.565874742596 + Coulomb energy = 630.202164008316 + Exchange-Corr. energy = -57.843734200068 + Nuclear repulsion energy = 445.899183373186 + + Numeric. integr. density = 69.999955368859 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.002021D+01 Symmetry=bu + MO Center= -6.6D-12, -4.0D-11, -3.2D-33, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699294 1 C s 6 -0.699294 2 C s + 2 0.031568 1 C s 7 -0.031568 2 C s + 35 0.027449 11 C s 40 -0.027449 12 C s + + Vector 2 Occ=2.000000D+00 E=-1.002016D+01 Symmetry=ag + MO Center= 6.6D-12, 4.0D-11, -3.8D-25, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699292 1 C s 6 0.699292 2 C s + 2 0.031361 1 C s 7 0.031361 2 C s + 35 -0.027814 11 C s 40 -0.027814 12 C s + + Vector 3 Occ=2.000000D+00 E=-1.000812D+01 Symmetry=bu + MO Center= 1.9D-09, 1.1D-08, -2.1D-28, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699826 11 C s 40 -0.699826 12 C s + 36 0.030784 11 C s 41 -0.030784 12 C s + 1 -0.028057 1 C s 6 0.028057 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.000812D+01 Symmetry=ag + MO Center= -1.9D-09, -1.1D-08, 5.5D-19, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699744 11 C s 40 0.699744 12 C s + 36 0.030766 11 C s 41 0.030766 12 C s + 1 0.028263 1 C s 6 0.028263 2 C s + + Vector 5 Occ=2.000000D+00 E=-1.000679D+01 Symmetry=bu + MO Center= -8.4D-10, 4.0D-10, 4.4D-28, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.612359 5 C s 26 -0.612359 6 C s + 11 -0.338077 3 C s 16 0.338077 4 C s + 22 0.030339 5 C s 27 -0.030339 6 C s + 1 -0.027526 1 C s 6 0.027526 2 C s + + Vector 6 Occ=2.000000D+00 E=-1.000678D+01 Symmetry=ag + MO Center= 8.4D-10, -4.0D-10, -3.9D-34, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.597224 5 C s 26 0.597224 6 C s + 11 -0.365139 3 C s 16 -0.365139 4 C s + 22 0.029714 5 C s 27 0.029714 6 C s + + Vector 7 Occ=2.000000D+00 E=-1.000605D+01 Symmetry=bu + MO Center= -2.6D-11, -2.9D-12, -3.5D-30, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.613113 3 C s 16 -0.613113 4 C s + 21 0.339434 5 C s 26 -0.339434 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.000591D+01 Symmetry=ag + MO Center= 2.6D-11, 4.9D-12, 3.8D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.597388 3 C s 16 0.597388 4 C s + 21 0.365423 5 C s 26 0.365423 6 C s + 1 0.028370 1 C s 6 0.028370 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.992336D+00 Symmetry=bu + MO Center= 2.2D-16, -8.3D-16, -5.9D-34, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700479 15 C s 52 -0.700479 16 C s + 48 0.030861 15 C s 53 -0.030861 16 C s + + Vector 10 Occ=2.000000D+00 E=-9.992336D+00 Symmetry=ag + MO Center= 3.6D-16, -1.2D-16, 1.7D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 0.700478 16 C s + 48 0.030861 15 C s 53 0.030861 16 C s + + Vector 11 Occ=2.000000D+00 E=-8.095194D-01 Symmetry=ag + MO Center= -2.2D-15, 1.2D-15, -3.8D-16, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.274630 1 C s 7 0.274630 2 C s + 12 0.247014 3 C s 17 0.247014 4 C s + 22 0.246745 5 C s 27 0.246745 6 C s + 36 0.127755 11 C s 41 0.127755 12 C s + 1 -0.107836 1 C s 6 -0.107836 2 C s + + Vector 12 Occ=2.000000D+00 E=-7.539886D-01 Symmetry=bu + MO Center= -4.0D-16, -1.4D-16, -3.2D-26, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.297267 11 C s 41 0.297267 12 C s + 2 0.273912 1 C s 7 -0.273912 2 C s + 48 -0.209192 15 C s 53 0.209192 16 C s + 35 0.113850 11 C s 40 -0.113850 12 C s + 22 -0.112721 5 C s 27 0.112721 6 C s + + Vector 13 Occ=2.000000D+00 E=-7.179666D-01 Symmetry=ag + MO Center= -4.5D-17, -1.2D-15, -1.8D-32, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314981 11 C s 41 0.314981 12 C s + 48 0.309679 15 C s 53 0.309679 16 C s + 12 -0.121180 3 C s 17 -0.121180 4 C s + 35 -0.119307 11 C s 40 -0.119307 12 C s + 47 -0.117426 15 C s 52 -0.117426 16 C s + + Vector 14 Occ=2.000000D+00 E=-6.997958D-01 Symmetry=bu + MO Center= 2.5D-15, -2.8D-16, 4.0D-35, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.356604 3 C s 17 -0.356604 4 C s + 22 0.324764 5 C s 27 -0.324764 6 C s + 11 -0.132143 3 C s 16 0.132143 4 C s + 3 0.124907 1 C px 8 0.124907 2 C px + 21 -0.120401 5 C s 26 0.120401 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.675124D-01 Symmetry=bu + MO Center= 1.8D-16, 2.2D-15, -1.4D-26, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299748 15 C s 53 -0.299748 16 C s + 2 0.274029 1 C s 7 -0.274029 2 C s + 22 -0.200677 5 C s 27 0.200677 6 C s + 36 0.136864 11 C s 41 -0.136864 12 C s + 38 -0.129048 11 C py 43 -0.129048 12 C py + + Vector 16 Occ=2.000000D+00 E=-5.887149D-01 Symmetry=ag + MO Center= -8.8D-18, -1.2D-15, -6.3D-34, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.242755 15 C s 53 0.242755 16 C s + 22 0.232204 5 C s 27 0.232204 6 C s + 2 -0.206920 1 C s 7 -0.206920 2 C s + 14 -0.159641 3 C py 19 0.159641 4 C py + 36 -0.159460 11 C s 41 -0.159460 12 C s + + Vector 17 Occ=2.000000D+00 E=-5.589267D-01 Symmetry=ag + MO Center= 7.4D-16, 3.1D-15, -1.4D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.326154 3 C s 17 0.326154 4 C s + 3 0.185898 1 C px 8 -0.185898 2 C px + 22 -0.172082 5 C s 27 -0.172082 6 C s + 24 0.170130 5 C py 29 -0.170130 6 C py + 31 0.169719 7 H s 32 0.169719 8 H s + + Vector 18 Occ=2.000000D+00 E=-5.316676D-01 Symmetry=bu + MO Center= -8.7D-16, -1.5D-15, 6.3D-32, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.302586 11 C s 41 -0.302586 12 C s + 48 -0.249262 15 C s 53 0.249262 16 C s + 45 0.170553 13 H s 46 -0.170553 14 H s + 57 -0.160341 17 H s 58 0.160341 18 H s + 12 0.154559 3 C s 17 -0.154559 4 C s + + Vector 19 Occ=2.000000D+00 E=-5.101867D-01 Symmetry=ag + MO Center= 6.5D-16, 5.4D-16, -7.6D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.202139 5 C px 28 -0.202139 6 C px + 13 0.183789 3 C px 18 -0.183789 4 C px + 36 0.180857 11 C s 41 0.180857 12 C s + 33 0.169713 9 H s 34 0.169713 10 H s + 22 0.166820 5 C s 27 0.166820 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.574291D-01 Symmetry=ag + MO Center= 2.5D-15, -1.2D-14, -9.8D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.212970 15 C px 54 -0.212970 16 C px + 38 0.184737 11 C py 43 -0.184737 12 C py + 57 0.179066 17 H s 58 0.179066 18 H s + 45 -0.152664 13 H s 46 -0.152664 14 H s + 14 0.140964 3 C py 19 -0.140964 4 C py + + Vector 21 Occ=2.000000D+00 E=-4.393488D-01 Symmetry=bu + MO Center= -1.4D-15, 4.5D-15, -5.2D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.219772 11 C px 42 0.219772 12 C px + 50 0.209578 15 C py 55 0.209578 16 C py + 14 0.184836 3 C py 19 0.184836 4 C py + 59 -0.177451 19 H s 60 0.177451 20 H s + 45 -0.155847 13 H s 46 0.155847 14 H s + + Vector 22 Occ=2.000000D+00 E=-4.106308D-01 Symmetry=bu + MO Center= 3.4D-15, 5.8D-15, -5.8D-23, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.234218 1 C s 7 -0.234218 2 C s + 33 0.231051 9 H s 34 -0.231051 10 H s + 31 -0.225180 7 H s 32 0.225180 8 H s + 13 -0.220072 3 C px 18 -0.220072 4 C px + 24 -0.178850 5 C py 29 -0.178850 6 C py + + Vector 23 Occ=2.000000D+00 E=-3.979485D-01 Symmetry=bu + MO Center= 1.2D-14, -1.0D-13, 2.4D-22, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.251042 5 C px 28 0.251042 6 C px + 49 0.251297 15 C px 54 0.251297 16 C px + 3 -0.218954 1 C px 8 -0.218954 2 C px + 57 0.215793 17 H s 58 -0.215793 18 H s + 38 0.182113 11 C py 43 0.182113 12 C py + + Vector 24 Occ=2.000000D+00 E=-3.960808D-01 Symmetry=ag + MO Center= -2.5D-14, 1.2D-13, 3.3D-17, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338860 15 C py 55 -0.338860 16 C py + 59 -0.261998 19 H s 60 -0.261998 20 H s + 37 0.252281 11 C px 42 -0.252281 12 C px + 45 -0.145867 13 H s 46 -0.145867 14 H s + 24 0.135966 5 C py 29 -0.135966 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.739841D-01 Symmetry=bu + MO Center= 9.5D-15, -1.6D-14, -6.6D-23, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.308788 3 C px 18 0.308788 4 C px + 31 0.253668 7 H s 32 -0.253668 8 H s + 24 -0.224637 5 C py 29 -0.224637 6 C py + 33 0.217053 9 H s 34 -0.217053 10 H s + 23 0.188307 5 C px 28 0.188307 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.511583D-01 Symmetry=bu + MO Center= -6.3D-15, -1.6D-14, 7.1D-24, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.245290 15 C py 55 -0.245290 16 C py + 14 0.225091 3 C py 19 0.225091 4 C py + 37 -0.201410 11 C px 42 -0.201410 12 C px + 24 -0.194730 5 C py 29 -0.194730 6 C py + 38 0.186225 11 C py 43 0.186225 12 C py + + Vector 27 Occ=2.000000D+00 E=-3.472814D-01 Symmetry=ag + MO Center= 5.3D-15, 1.2D-14, -3.5D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295548 15 C px 54 -0.295548 16 C px + 57 0.268071 17 H s 58 0.268071 18 H s + 37 -0.207830 11 C px 42 0.207830 12 C px + 45 0.199863 13 H s 46 0.199863 14 H s + 31 -0.155819 7 H s 32 -0.155819 8 H s + + Vector 28 Occ=2.000000D+00 E=-3.245156D-01 Symmetry=au + MO Center= -1.2D-17, 5.5D-17, 7.3D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.337538 1 C pz 10 0.337538 2 C pz + 15 0.297871 3 C pz 20 0.297871 4 C pz + 25 0.297226 5 C pz 30 0.297226 6 C pz + 39 0.174020 11 C pz 44 0.174020 12 C pz + 51 0.092460 15 C pz 56 0.092460 16 C pz + + Vector 29 Occ=2.000000D+00 E=-3.112351D-01 Symmetry=bu + MO Center= 7.6D-16, 4.3D-15, 5.9D-24, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.258785 13 H s 46 -0.258785 14 H s + 4 0.242405 1 C py 9 0.242405 2 C py + 57 0.230617 17 H s 58 -0.230617 18 H s + 37 -0.216923 11 C px 42 -0.216923 12 C px + 59 -0.213078 19 H s 60 0.213078 20 H s + + Vector 30 Occ=2.000000D+00 E=-2.927966D-01 Symmetry=ag + MO Center= 4.1D-17, -8.6D-16, 5.4D-17, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.278538 3 C py 19 0.278538 4 C py + 4 0.269955 1 C py 9 -0.269955 2 C py + 38 0.249300 11 C py 43 -0.249300 12 C py + 33 -0.238065 9 H s 34 -0.238065 10 H s + 24 0.235483 5 C py 29 -0.235483 6 C py + + Vector 31 Occ=2.000000D+00 E=-2.874573D-01 Symmetry=ag + MO Center= -7.4D-16, 2.6D-16, -1.0D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.298380 1 C px 8 -0.298380 2 C px + 23 0.281375 5 C px 28 -0.281375 6 C px + 31 -0.259036 7 H s 32 -0.259036 8 H s + 13 -0.224951 3 C px 18 0.224951 4 C px + 45 -0.180984 13 H s 46 -0.180984 14 H s + + Vector 32 Occ=2.000000D+00 E=-2.635547D-01 Symmetry=bg + MO Center= -2.3D-17, -1.7D-16, -1.5D-22, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.376546 11 C pz 44 0.376546 12 C pz + 5 0.348917 1 C pz 10 -0.348917 2 C pz + 51 -0.271389 15 C pz 56 0.271389 16 C pz + 25 -0.132775 5 C pz 30 0.132775 6 C pz + 15 0.130802 3 C pz 20 -0.130802 4 C pz + + Vector 33 Occ=2.000000D+00 E=-2.124520D-01 Symmetry=au + MO Center= -5.0D-15, 3.8D-16, 5.2D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417878 15 C pz 56 0.417878 16 C pz + 39 0.413793 11 C pz 44 0.413793 12 C pz + 15 -0.179184 3 C pz 20 -0.179184 4 C pz + 25 -0.176752 5 C pz 30 -0.176752 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.950605D-01 Symmetry=bg + MO Center= 5.3D-15, -5.2D-16, 2.2D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463068 3 C pz 20 -0.463068 4 C pz + 25 0.458187 5 C pz 30 -0.458187 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.530836D-01 Symmetry=bg + MO Center= 5.2D-16, 6.7D-17, -2.6D-18, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.397413 15 C pz 56 -0.397413 16 C pz + 5 0.387579 1 C pz 10 -0.387579 2 C pz + 25 -0.228763 5 C pz 30 0.228763 6 C pz + 39 0.223616 11 C pz 44 -0.223616 12 C pz + 15 0.217019 3 C pz 20 -0.217019 4 C pz + + Vector 36 Occ=0.000000D+00 E= 3.741067D-02 Symmetry=au + MO Center= -2.6D-16, -8.7D-16, 1.5D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.449948 15 C pz 56 -0.449948 16 C pz + 5 0.442438 1 C pz 10 0.442438 2 C pz + 25 -0.276585 5 C pz 30 -0.276585 6 C pz + 39 0.256340 11 C pz 44 0.256340 12 C pz + 15 -0.232883 3 C pz 20 -0.232883 4 C pz + + Vector 37 Occ=0.000000D+00 E= 9.037226D-02 Symmetry=au + MO Center= -4.1D-15, 4.1D-16, 4.4D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.582605 3 C pz 20 0.582605 4 C pz + 25 -0.553519 5 C pz 30 -0.553519 6 C pz + 5 -0.031559 1 C pz 10 -0.031559 2 C pz + + Vector 38 Occ=0.000000D+00 E= 1.106158D-01 Symmetry=bg + MO Center= 3.4D-15, 4.9D-15, -6.4D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.522244 11 C pz 44 -0.522244 12 C pz + 51 -0.523184 15 C pz 56 0.523184 16 C pz + 15 0.240578 3 C pz 20 -0.240578 4 C pz + 25 -0.232018 5 C pz 30 0.232018 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.822159D-01 Symmetry=au + MO Center= 1.4D-17, -1.7D-15, 4.6D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.529015 11 C pz 44 -0.529015 12 C pz + 5 0.497573 1 C pz 10 0.497573 2 C pz + 51 0.379409 15 C pz 56 0.379409 16 C pz + 25 -0.199831 5 C pz 30 -0.199831 6 C pz + 15 -0.166299 3 C pz 20 -0.166299 4 C pz + + Vector 40 Occ=0.000000D+00 E= 2.725378D-01 Symmetry=bg + MO Center= 5.4D-16, -2.5D-15, 1.3D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543554 1 C pz 10 -0.543554 2 C pz + 25 0.467245 5 C pz 30 -0.467245 6 C pz + 15 -0.464177 3 C pz 20 0.464177 4 C pz + 39 0.287580 11 C pz 44 -0.287580 12 C pz + 51 -0.155897 15 C pz 56 0.155897 16 C pz + + Vector 41 Occ=0.000000D+00 E= 3.322217D-01 Symmetry=ag + MO Center= -2.8D-14, -4.8D-14, 1.6D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.422733 9 H s 34 -0.422733 10 H s + 31 -0.413118 7 H s 32 -0.413118 8 H s + 2 0.401830 1 C s 7 0.401830 2 C s + 59 -0.356678 19 H s 60 -0.356678 20 H s + 38 -0.338873 11 C py 43 0.338873 12 C py + + Vector 42 Occ=0.000000D+00 E= 3.407201D-01 Symmetry=bu + MO Center= 2.7D-14, 4.7D-14, 2.8D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.434954 13 H s 46 -0.434954 14 H s + 13 0.355270 3 C px 18 0.355270 4 C px + 37 0.345502 11 C px 42 0.345502 12 C px + 57 -0.323890 17 H s 58 0.323890 18 H s + 31 -0.319692 7 H s 32 0.319692 8 H s + + Vector 43 Occ=0.000000D+00 E= 3.794023D-01 Symmetry=bu + MO Center= -9.7D-16, 1.0D-14, -2.2D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.541960 11 C s 41 -0.541960 12 C s + 4 0.460267 1 C py 9 0.460267 2 C py + 33 0.412078 9 H s 34 -0.412078 10 H s + 59 0.346640 19 H s 60 -0.346640 20 H s + 2 0.334861 1 C s 7 -0.334861 2 C s + + Vector 44 Occ=0.000000D+00 E= 3.814646D-01 Symmetry=ag + MO Center= 1.6D-15, -7.9D-16, -3.7D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.575577 13 H s 46 0.575577 14 H s + 12 0.393727 3 C s 17 0.393727 4 C s + 57 -0.394540 17 H s 58 -0.394540 18 H s + 36 -0.382601 11 C s 41 -0.382601 12 C s + 37 0.333449 11 C px 42 -0.333449 12 C px + + Vector 45 Occ=0.000000D+00 E= 4.110215D-01 Symmetry=ag + MO Center= 2.9D-13, -8.5D-13, -2.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.651976 15 C s 53 0.651976 16 C s + 22 0.617378 5 C s 27 0.617378 6 C s + 57 -0.511453 17 H s 58 -0.511453 18 H s + 12 -0.451157 3 C s 17 -0.451157 4 C s + 59 -0.326184 19 H s 60 -0.326184 20 H s + + Vector 46 Occ=0.000000D+00 E= 4.120118D-01 Symmetry=bu + MO Center= -3.0D-13, 8.4D-13, -1.4D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.614362 5 C s 27 -0.614362 6 C s + 48 0.538510 15 C s 53 -0.538510 16 C s + 2 0.478809 1 C s 7 -0.478809 2 C s + 57 -0.448832 17 H s 58 0.448832 18 H s + 12 -0.443511 3 C s 17 0.443511 4 C s + + Vector 47 Occ=0.000000D+00 E= 4.267529D-01 Symmetry=bu + MO Center= 3.8D-15, 5.5D-15, -1.3D-18, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.598752 7 H s 32 -0.598752 8 H s + 36 -0.457165 11 C s 41 0.457165 12 C s + 45 0.441390 13 H s 46 -0.441390 14 H s + 12 -0.356090 3 C s 17 0.356090 4 C s + 59 0.338978 19 H s 60 -0.338978 20 H s + + Vector 48 Occ=0.000000D+00 E= 4.396376D-01 Symmetry=ag + MO Center= -4.7D-16, -2.7D-14, 1.2D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.784584 1 C s 7 0.784584 2 C s + 36 -0.564008 11 C s 41 -0.564008 12 C s + 12 -0.489821 3 C s 17 -0.489821 4 C s + 22 -0.417933 5 C s 27 -0.417933 6 C s + 48 0.410834 15 C s 53 0.410834 16 C s + + Vector 49 Occ=0.000000D+00 E= 4.527257D-01 Symmetry=bu + MO Center= 1.8D-15, 2.0D-14, 3.3D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.711943 15 C s 53 -0.711943 16 C s + 57 -0.525054 17 H s 58 0.525054 18 H s + 33 0.472530 9 H s 34 -0.472530 10 H s + 36 -0.430322 11 C s 41 0.430322 12 C s + 22 -0.408783 5 C s 27 0.408783 6 C s + + Vector 50 Occ=0.000000D+00 E= 4.782775D-01 Symmetry=ag + MO Center= 1.7D-17, 1.9D-15, 2.2D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.708915 3 C s 17 0.708915 4 C s + 22 -0.614912 5 C s 27 -0.614912 6 C s + 59 -0.475500 19 H s 60 -0.475500 20 H s + 48 0.413876 15 C s 53 0.413876 16 C s + 50 -0.383755 15 C py 55 0.383755 16 C py + + Vector 51 Occ=0.000000D+00 E= 5.262660D-01 Symmetry=ag + MO Center= -8.4D-16, -9.0D-15, -7.6D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.600855 1 C py 9 -0.600855 2 C py + 36 -0.486199 11 C s 41 -0.486199 12 C s + 13 -0.462503 3 C px 18 0.462503 4 C px + 2 -0.449270 1 C s 7 -0.449270 2 C s + 49 -0.343566 15 C px 54 0.343566 16 C px + + Vector 52 Occ=0.000000D+00 E= 5.458321D-01 Symmetry=bu + MO Center= -1.8D-15, 1.8D-15, 8.7D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.649823 3 C s 17 -0.649823 4 C s + 3 -0.562525 1 C px 8 -0.562525 2 C px + 50 0.482769 15 C py 55 0.482769 16 C py + 24 -0.475303 5 C py 29 -0.475303 6 C py + 59 0.355947 19 H s 60 -0.355947 20 H s + + Vector 53 Occ=0.000000D+00 E= 5.760100D-01 Symmetry=ag + MO Center= 6.2D-16, -9.9D-16, -3.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.532635 5 C px 28 0.532635 6 C px + 13 0.527221 3 C px 18 -0.527221 4 C px + 33 0.519112 9 H s 34 0.519112 10 H s + 31 -0.447490 7 H s 32 -0.447490 8 H s + 24 0.396750 5 C py 29 -0.396750 6 C py + + Vector 54 Occ=0.000000D+00 E= 5.994730D-01 Symmetry=bu + MO Center= 3.1D-16, 3.1D-15, 2.7D-18, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.721052 3 C py 19 0.721052 4 C py + 22 0.602932 5 C s 27 -0.602932 6 C s + 36 -0.418412 11 C s 41 0.418412 12 C s + 24 0.395964 5 C py 29 0.395964 6 C py + 2 -0.393434 1 C s 7 0.393434 2 C s + + Vector 55 Occ=0.000000D+00 E= 6.249747D-01 Symmetry=bu + MO Center= 3.8D-16, -5.1D-16, 1.6D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613785 1 C s 7 -0.613785 2 C s + 49 -0.524677 15 C px 54 -0.524677 16 C px + 38 0.478421 11 C py 43 0.478421 12 C py + 23 -0.372140 5 C px 28 -0.372140 6 C px + 57 0.359538 17 H s 58 -0.359538 18 H s + + Vector 56 Occ=0.000000D+00 E= 6.396564D-01 Symmetry=ag + MO Center= -2.0D-15, -1.0D-14, -4.2D-18, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.551405 11 C px 42 -0.551405 12 C px + 50 -0.534367 15 C py 55 0.534367 16 C py + 14 0.380542 3 C py 19 -0.380542 4 C py + 4 -0.365570 1 C py 9 0.365570 2 C py + 59 -0.332005 19 H s 60 -0.332005 20 H s + + Vector 57 Occ=0.000000D+00 E= 6.828688D-01 Symmetry=ag + MO Center= -1.1D-15, -2.5D-16, -9.5D-18, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.662578 11 C py 43 -0.662578 12 C py + 49 -0.579417 15 C px 54 0.579417 16 C px + 24 -0.448567 5 C py 29 0.448567 6 C py + 14 -0.395319 3 C py 19 0.395319 4 C py + 4 -0.383083 1 C py 9 0.383083 2 C py + + Vector 58 Occ=0.000000D+00 E= 7.172708D-01 Symmetry=bu + MO Center= 4.0D-16, 7.8D-15, -4.5D-19, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608566 11 C px 42 0.608566 12 C px + 50 -0.540574 15 C py 55 -0.540574 16 C py + 48 -0.536027 15 C s 53 0.536027 16 C s + 36 0.465454 11 C s 38 -0.463333 11 C py + 41 -0.465454 12 C s 43 -0.463333 12 C py + + Vector 59 Occ=0.000000D+00 E= 7.795857D-01 Symmetry=ag + MO Center= 2.0D-15, 6.3D-15, -2.0D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.701698 1 C px 8 -0.701698 2 C px + 14 -0.535913 3 C py 19 0.535913 4 C py + 23 -0.436403 5 C px 28 0.436403 6 C px + 37 0.428812 11 C px 42 -0.428812 12 C px + 24 -0.413308 5 C py 29 0.413308 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.946114D-01 Symmetry=bu + MO Center= -1.1D-15, -1.9D-15, 1.1D-20, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657810 1 C py 9 0.657810 2 C py + 13 -0.566038 3 C px 18 -0.566038 4 C px + 23 0.501466 5 C px 28 0.501466 6 C px + 22 -0.418037 5 C s 27 0.418037 6 C s + 24 -0.388898 5 C py 29 -0.388898 6 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2635.004514883490 0.199378437599 0.000000000000 + 0.199378437599 390.064016416268 0.000000000000 + 0.000000000000 0.000000000000 3025.068531299757 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.340441 -140.889763 -140.889763 244.439085 + 2 1 1 0 0.051836 2.886960 2.886960 -5.722085 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.705319 -768.210515 -768.210515 1498.715712 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.586422 -21.793211 -21.793211 0.000000 + + + Parallel integral file used 9 records with 0 large values + + Line search: + step= 1.00 grad=-1.9D-06 hess= 1.0D-06 energy= -382.308262 mode=accept + new step= 1.00 predicted energy= -382.308262 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23502264 1.41619612 0.00000000 + 2 C 6.0000 -0.23502264 -1.41619612 0.00000000 + 3 C 6.0000 1.31387896 0.48920741 0.00000000 + 4 C 6.0000 -1.31387896 -0.48920741 0.00000000 + 5 C 6.0000 1.08692421 -0.89443863 0.00000000 + 6 C 6.0000 -1.08692421 0.89443863 0.00000000 + 7 H 1.0000 2.34430474 0.87032956 0.00000000 + 8 H 1.0000 -2.34430474 -0.87032956 0.00000000 + 9 H 1.0000 1.94341431 -1.58079754 0.00000000 + 10 H 1.0000 -1.94341431 1.58079754 0.00000000 + 11 C 6.0000 -0.53388380 -2.88361062 0.00000000 + 12 C 6.0000 0.53388380 2.88361062 0.00000000 + 13 H 1.0000 -1.60649934 -3.12944182 0.00000000 + 14 H 1.0000 1.60649934 3.12944182 0.00000000 + 15 C 6.0000 0.36349137 -3.88448736 0.00000000 + 16 C 6.0000 -0.36349137 3.88448736 0.00000000 + 17 H 1.0000 1.44534605 -3.70899270 0.00000000 + 18 H 1.0000 -1.44534605 3.70899270 0.00000000 + 19 H 1.0000 0.04493628 -4.93342948 0.00000000 + 20 H 1.0000 -0.04493628 4.93342948 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.8991833732 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + The DFT is already converged + + Total DFT energy = -382.308261561162 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Divinylbenzene in STO-3G basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.444128 2.676223 0.000000 0.000011 -0.000015 0.000000 + 2 C -0.444128 -2.676223 0.000000 -0.000011 0.000015 0.000000 + 3 C 2.482871 0.924468 0.000000 -0.000040 0.000035 0.000000 + 4 C -2.482871 -0.924468 0.000000 0.000040 -0.000035 -0.000000 + 5 C 2.053989 -1.690244 0.000000 0.000036 0.000043 0.000000 + 6 C -2.053989 1.690244 0.000000 -0.000036 -0.000043 0.000000 + 7 H 4.430094 1.644684 0.000000 0.000012 -0.000017 0.000000 + 8 H -4.430094 -1.644684 0.000000 -0.000012 0.000017 0.000000 + 9 H 3.672521 -2.987274 0.000000 -0.000029 0.000004 0.000000 + 10 H -3.672521 2.987274 0.000000 0.000029 -0.000004 0.000000 + 11 C -1.008894 -5.449234 0.000000 0.000005 -0.000019 0.000000 + 12 C 1.008894 5.449234 0.000000 -0.000005 0.000019 0.000000 + 13 H -3.035844 -5.913788 0.000000 -0.000009 0.000022 0.000000 + 14 H 3.035844 5.913788 0.000000 0.000009 -0.000022 0.000000 + 15 C 0.686899 -7.340617 0.000000 -0.000019 0.000067 0.000000 + 16 C -0.686899 7.340617 0.000000 0.000019 -0.000067 0.000000 + 17 H 2.731308 -7.008980 0.000000 0.000010 -0.000028 0.000000 + 18 H -2.731308 7.008980 0.000000 -0.000010 0.000028 0.000000 + 19 H 0.084917 -9.322830 0.000000 0.000020 -0.000027 0.000000 + 20 H -0.084917 9.322830 0.000000 -0.000020 0.000027 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.35 | + ---------------------------------------- + | WALL | 0.00 | 0.36 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -382.30826156 -9.2D-07 0.00004 0.00001 0.00061 0.00215 8.1 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.42241 -0.00004 + 2 Stretch 1 6 1.42119 0.00000 + 3 Stretch 1 12 1.49754 -0.00001 + 4 Stretch 2 4 1.42241 -0.00004 + 5 Stretch 2 5 1.42119 0.00000 + 6 Stretch 2 11 1.49754 -0.00001 + 7 Stretch 3 5 1.40214 -0.00003 + 8 Stretch 3 7 1.09865 0.00001 + 9 Stretch 4 6 1.40214 -0.00003 + 10 Stretch 4 8 1.09865 0.00001 + 11 Stretch 5 9 1.09757 -0.00003 + 12 Stretch 6 10 1.09757 -0.00003 + 13 Stretch 11 13 1.10043 0.00001 + 14 Stretch 11 15 1.34426 -0.00000 + 15 Stretch 12 14 1.10043 0.00001 + 16 Stretch 12 16 1.34426 -0.00000 + 17 Stretch 15 17 1.09600 0.00000 + 18 Stretch 15 19 1.09625 0.00002 + 19 Stretch 16 18 1.09600 0.00000 + 20 Stretch 16 20 1.09625 0.00002 + 21 Bend 1 3 5 121.35517 -0.00000 + 22 Bend 1 3 7 119.03190 0.00001 + 23 Bend 1 6 4 120.85367 0.00000 + 24 Bend 1 6 10 119.75404 -0.00001 + 25 Bend 1 12 14 114.42031 -0.00002 + 26 Bend 1 12 16 126.60923 0.00000 + 27 Bend 2 4 6 121.35517 -0.00000 + 28 Bend 2 4 8 119.03190 0.00001 + 29 Bend 2 5 3 120.85367 0.00000 + 30 Bend 2 5 9 119.75404 -0.00001 + 31 Bend 2 11 13 114.42031 -0.00002 + 32 Bend 2 11 15 126.60923 0.00000 + 33 Bend 3 1 6 117.79116 0.00000 + 34 Bend 3 1 12 119.15854 -0.00001 + 35 Bend 3 5 9 119.39229 0.00001 + 36 Bend 4 2 5 117.79116 0.00000 + 37 Bend 4 2 11 119.15854 -0.00001 + 38 Bend 4 6 10 119.39229 0.00001 + 39 Bend 5 2 11 123.05030 0.00001 + 40 Bend 5 3 7 119.61293 -0.00001 + 41 Bend 6 1 12 123.05030 0.00001 + 42 Bend 6 4 8 119.61293 -0.00001 + 43 Bend 11 15 17 122.66500 0.00001 + 44 Bend 11 15 19 121.22784 0.00001 + 45 Bend 12 16 18 122.66500 0.00001 + 46 Bend 12 16 20 121.22784 0.00001 + 47 Bend 13 11 15 118.97046 0.00001 + 48 Bend 14 12 16 118.97046 0.00001 + 49 Bend 17 15 19 116.10716 -0.00002 + 50 Bend 18 16 20 116.10716 -0.00002 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 -0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 -0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 -0.00000 + 59 Torsion 2 11 15 17 0.00000 -0.00000 + 60 Torsion 2 11 15 19 180.00000 -0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 -0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 -0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 -0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 -0.00000 + 76 Torsion 5 3 1 12 180.00000 -0.00000 + 77 Torsion 6 1 3 7 180.00000 -0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 -0.00000 + 81 Torsion 7 3 1 12 0.00000 -0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 -0.00000 + 84 Torsion 8 4 6 10 0.00000 -0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Divinylbenzene in STO-3G basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Time after variat. SCF: 8.2 + Time prior to 1st pass: 8.2 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507878 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.470D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 20 Max. recs in file = 2708470 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.46 12464624 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.3082616322 -8.28D+02 4.72D-06 3.31D-08 8.7 + d= 0,ls=0.0,diis 2 -382.3082616403 -8.02D-09 7.55D-07 5.47D-10 8.9 + + + Total DFT energy = -382.308261640255 + One electron energy = -1400.560790845266 + Coulomb energy = 630.200049556558 + Exchange-Corr. energy = -57.843683944572 + Nuclear repulsion energy = 445.896163593026 + + Numeric. integr. density = 69.999955313092 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.002022D+01 Symmetry=bu + MO Center= -4.3D-12, -2.6D-11, 1.1D-33, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699295 1 C s 6 -0.699295 2 C s + 2 0.031567 1 C s 7 -0.031567 2 C s + 35 0.027428 11 C s 40 -0.027428 12 C s + + Vector 2 Occ=2.000000D+00 E=-1.002017D+01 Symmetry=ag + MO Center= 4.3D-12, 2.6D-11, 1.9D-25, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699293 1 C s 6 0.699293 2 C s + 2 0.031361 1 C s 7 0.031361 2 C s + 35 -0.027792 11 C s 40 -0.027792 12 C s + + Vector 3 Occ=2.000000D+00 E=-1.000812D+01 Symmetry=bu + MO Center= -1.0D-09, -5.7D-09, 1.4D-28, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699826 11 C s 40 -0.699826 12 C s + 36 0.030784 11 C s 41 -0.030784 12 C s + 1 -0.028032 1 C s 6 0.028032 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.000812D+01 Symmetry=ag + MO Center= 1.0D-09, 5.7D-09, -9.0D-19, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699744 11 C s 40 0.699744 12 C s + 36 0.030766 11 C s 41 0.030766 12 C s + 1 0.028238 1 C s 6 0.028238 2 C s + + Vector 5 Occ=2.000000D+00 E=-1.000679D+01 Symmetry=bu + MO Center= 1.1D-09, -5.1D-10, 5.9D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.613466 5 C s 26 -0.613466 6 C s + 11 -0.336068 3 C s 16 0.336068 4 C s + 22 0.030368 5 C s 27 -0.030368 6 C s + 1 -0.027504 1 C s 6 0.027504 2 C s + + Vector 6 Occ=2.000000D+00 E=-1.000679D+01 Symmetry=ag + MO Center= -1.1D-09, 5.2D-10, -2.0D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.598293 5 C s 26 0.598293 6 C s + 11 -0.363384 3 C s 16 -0.363384 4 C s + 22 0.029744 5 C s 27 0.029744 6 C s + + Vector 7 Occ=2.000000D+00 E=-1.000605D+01 Symmetry=bu + MO Center= -4.6D-13, -1.7D-12, 3.4D-30, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.614217 3 C s 16 -0.614217 4 C s + 21 0.337428 5 C s 26 -0.337428 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.000592D+01 Symmetry=ag + MO Center= 5.7D-14, 7.5D-13, -1.4D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.598456 3 C s 16 0.598456 4 C s + 21 0.363667 5 C s 26 0.363667 6 C s + 1 0.028349 1 C s 6 0.028349 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.992327D+00 Symmetry=bu + MO Center= 7.1D-16, -1.3D-15, -4.6D-32, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700479 15 C s 52 -0.700479 16 C s + 48 0.030862 15 C s 53 -0.030862 16 C s + + Vector 10 Occ=2.000000D+00 E=-9.992327D+00 Symmetry=ag + MO Center= -9.5D-19, 1.4D-15, -2.3D-34, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 0.700478 16 C s + 48 0.030861 15 C s 53 0.030861 16 C s + + Vector 11 Occ=2.000000D+00 E=-8.095106D-01 Symmetry=ag + MO Center= 2.8D-17, -4.1D-17, -3.0D-32, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.274634 1 C s 7 0.274634 2 C s + 12 0.247009 3 C s 17 0.247009 4 C s + 22 0.246750 5 C s 27 0.246750 6 C s + 36 0.127763 11 C s 41 0.127763 12 C s + 1 -0.107836 1 C s 6 -0.107836 2 C s + + Vector 12 Occ=2.000000D+00 E=-7.539866D-01 Symmetry=bu + MO Center= -2.4D-16, -1.2D-14, -1.4D-26, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.297267 11 C s 41 0.297267 12 C s + 2 0.273904 1 C s 7 -0.273904 2 C s + 48 -0.209203 15 C s 53 0.209203 16 C s + 35 0.113850 11 C s 40 -0.113850 12 C s + 22 -0.112752 5 C s 27 0.112752 6 C s + + Vector 13 Occ=2.000000D+00 E=-7.179660D-01 Symmetry=ag + MO Center= 3.3D-15, 1.4D-14, 4.7D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314970 11 C s 41 0.314970 12 C s + 48 0.309678 15 C s 53 0.309678 16 C s + 12 -0.121194 3 C s 17 -0.121194 4 C s + 35 -0.119303 11 C s 40 -0.119303 12 C s + 47 -0.117425 15 C s 52 -0.117425 16 C s + + Vector 14 Occ=2.000000D+00 E=-6.997886D-01 Symmetry=bu + MO Center= 6.0D-16, -1.4D-16, 5.2D-26, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.356613 3 C s 17 -0.356613 4 C s + 22 0.324765 5 C s 27 -0.324765 6 C s + 11 -0.132145 3 C s 16 0.132145 4 C s + 3 0.124904 1 C px 8 0.124904 2 C px + 21 -0.120400 5 C s 26 0.120400 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.675116D-01 Symmetry=bu + MO Center= 2.4D-15, -1.3D-14, -3.8D-26, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299738 15 C s 53 -0.299738 16 C s + 2 0.274043 1 C s 7 -0.274043 2 C s + 22 -0.200662 5 C s 27 0.200662 6 C s + 36 0.136855 11 C s 41 -0.136855 12 C s + 38 -0.129048 11 C py 43 -0.129048 12 C py + + Vector 16 Occ=2.000000D+00 E=-5.887077D-01 Symmetry=ag + MO Center= 4.4D-16, 1.0D-14, -5.0D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.242746 15 C s 53 0.242746 16 C s + 22 0.232205 5 C s 27 0.232205 6 C s + 2 -0.206944 1 C s 7 -0.206944 2 C s + 14 -0.159641 3 C py 19 0.159641 4 C py + 36 -0.159475 11 C s 41 -0.159475 12 C s + + Vector 17 Occ=2.000000D+00 E=-5.589269D-01 Symmetry=ag + MO Center= -1.1D-14, 7.4D-15, -1.8D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.326160 3 C s 17 0.326160 4 C s + 3 0.185901 1 C px 8 -0.185901 2 C px + 22 -0.172095 5 C s 27 -0.172095 6 C s + 24 0.170108 5 C py 29 -0.170108 6 C py + 31 0.169724 7 H s 32 0.169724 8 H s + + Vector 18 Occ=2.000000D+00 E=-5.316631D-01 Symmetry=bu + MO Center= -7.0D-15, -8.8D-15, -4.6D-25, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.302595 11 C s 41 -0.302595 12 C s + 48 -0.249271 15 C s 53 0.249271 16 C s + 45 0.170560 13 H s 46 -0.170560 14 H s + 57 -0.160345 17 H s 58 0.160345 18 H s + 12 0.154558 3 C s 17 -0.154558 4 C s + + Vector 19 Occ=2.000000D+00 E=-5.101787D-01 Symmetry=ag + MO Center= 2.5D-15, 2.6D-15, -1.8D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.202144 5 C px 28 -0.202144 6 C px + 13 0.183769 3 C px 18 -0.183769 4 C px + 36 0.180872 11 C s 41 0.180872 12 C s + 33 0.169716 9 H s 34 0.169716 10 H s + 22 0.166819 5 C s 27 0.166819 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.574373D-01 Symmetry=ag + MO Center= -8.5D-15, 5.9D-15, -6.2D-17, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.212954 15 C px 54 -0.212954 16 C px + 38 0.184716 11 C py 43 -0.184716 12 C py + 57 0.179068 17 H s 58 0.179068 18 H s + 45 -0.152693 13 H s 46 -0.152693 14 H s + 14 0.140946 3 C py 19 -0.140946 4 C py + + Vector 21 Occ=2.000000D+00 E=-4.393594D-01 Symmetry=bu + MO Center= 8.0D-16, -9.1D-15, -1.9D-24, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.219723 11 C px 42 0.219723 12 C px + 50 0.209550 15 C py 55 0.209550 16 C py + 14 0.184813 3 C py 19 0.184813 4 C py + 59 -0.177445 19 H s 60 0.177445 20 H s + 45 -0.155828 13 H s 46 0.155828 14 H s + + Vector 22 Occ=2.000000D+00 E=-4.106203D-01 Symmetry=bu + MO Center= 3.7D-14, 7.0D-14, 3.4D-22, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.234296 1 C s 7 -0.234296 2 C s + 33 0.231175 9 H s 34 -0.231175 10 H s + 31 -0.225187 7 H s 32 0.225187 8 H s + 13 -0.220047 3 C px 18 -0.220047 4 C px + 24 -0.178806 5 C py 29 -0.178806 6 C py + + Vector 23 Occ=2.000000D+00 E=-3.979534D-01 Symmetry=bu + MO Center= 1.1D-15, 3.0D-15, 3.4D-32, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.250973 5 C px 28 0.250973 6 C px + 49 0.251325 15 C px 54 0.251325 16 C px + 3 -0.219134 1 C px 8 -0.219134 2 C px + 57 0.215807 17 H s 58 -0.215807 18 H s + 38 0.182180 11 C py 43 0.182180 12 C py + + Vector 24 Occ=2.000000D+00 E=-3.960737D-01 Symmetry=ag + MO Center= -2.7D-14, -7.6D-14, -1.2D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338878 15 C py 55 -0.338878 16 C py + 59 -0.262036 19 H s 60 -0.262036 20 H s + 37 0.252199 11 C px 42 -0.252199 12 C px + 45 -0.145769 13 H s 46 -0.145769 14 H s + 24 0.136023 5 C py 29 -0.136023 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.739779D-01 Symmetry=bu + MO Center= 2.9D-15, 5.4D-15, -3.7D-23, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.308778 3 C px 18 0.308778 4 C px + 31 0.253683 7 H s 32 -0.253683 8 H s + 24 -0.224700 5 C py 29 -0.224700 6 C py + 33 0.217050 9 H s 34 -0.217050 10 H s + 23 0.188239 5 C px 28 0.188239 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.511500D-01 Symmetry=bu + MO Center= 4.8D-15, 8.4D-15, 1.0D-24, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.245306 15 C py 55 -0.245306 16 C py + 14 0.225016 3 C py 19 0.225016 4 C py + 37 -0.201407 11 C px 42 -0.201407 12 C px + 24 -0.194666 5 C py 29 -0.194666 6 C py + 38 0.186270 11 C py 43 0.186270 12 C py + + Vector 27 Occ=2.000000D+00 E=-3.472862D-01 Symmetry=ag + MO Center= -3.8D-15, -7.3D-15, 4.4D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295553 15 C px 54 -0.295553 16 C px + 57 0.268071 17 H s 58 0.268071 18 H s + 37 -0.207910 11 C px 42 0.207910 12 C px + 45 0.199900 13 H s 46 0.199900 14 H s + 31 -0.155818 7 H s 32 -0.155818 8 H s + + Vector 28 Occ=2.000000D+00 E=-3.245088D-01 Symmetry=au + MO Center= 6.7D-18, -3.6D-18, 2.0D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.337541 1 C pz 10 0.337541 2 C pz + 15 0.297866 3 C pz 20 0.297866 4 C pz + 25 0.297231 5 C pz 30 0.297231 6 C pz + 39 0.174025 11 C pz 44 0.174025 12 C pz + 51 0.092464 15 C pz 56 0.092464 16 C pz + + Vector 29 Occ=2.000000D+00 E=-3.112466D-01 Symmetry=bu + MO Center= 2.0D-15, 9.5D-15, -9.8D-27, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.258810 13 H s 46 -0.258810 14 H s + 4 0.242385 1 C py 9 0.242385 2 C py + 57 0.230613 17 H s 58 -0.230613 18 H s + 37 -0.216952 11 C px 42 -0.216952 12 C px + 59 -0.213033 19 H s 60 0.213033 20 H s + + Vector 30 Occ=2.000000D+00 E=-2.927991D-01 Symmetry=ag + MO Center= -3.3D-16, -3.1D-15, -2.1D-16, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.278610 3 C py 19 0.278610 4 C py + 4 0.270063 1 C py 9 -0.270063 2 C py + 38 0.249434 11 C py 43 -0.249434 12 C py + 33 -0.237888 9 H s 34 -0.237888 10 H s + 24 0.235614 5 C py 29 -0.235614 6 C py + + Vector 31 Occ=2.000000D+00 E=-2.874575D-01 Symmetry=ag + MO Center= -5.9D-16, -6.3D-15, 4.5D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.298526 1 C px 8 -0.298526 2 C px + 23 0.281456 5 C px 28 -0.281456 6 C px + 31 -0.259051 7 H s 32 -0.259051 8 H s + 13 -0.225103 3 C px 18 0.225103 4 C px + 45 -0.180917 13 H s 46 -0.180917 14 H s + + Vector 32 Occ=2.000000D+00 E=-2.635512D-01 Symmetry=bg + MO Center= 8.5D-16, 2.4D-14, 1.5D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.376543 11 C pz 44 0.376543 12 C pz + 5 0.348923 1 C pz 10 -0.348923 2 C pz + 51 -0.271385 15 C pz 56 0.271385 16 C pz + 25 -0.132811 5 C pz 30 0.132811 6 C pz + 15 0.130770 3 C pz 20 -0.130770 4 C pz + + Vector 33 Occ=2.000000D+00 E=-2.124471D-01 Symmetry=au + MO Center= -9.0D-16, -2.4D-14, -3.0D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417877 15 C pz 56 0.417877 16 C pz + 39 0.413792 11 C pz 44 0.413792 12 C pz + 15 -0.179193 3 C pz 20 -0.179193 4 C pz + 25 -0.176755 5 C pz 30 -0.176755 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.950566D-01 Symmetry=bg + MO Center= 2.5D-17, 9.2D-19, 1.3D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463064 3 C pz 20 -0.463064 4 C pz + 25 0.458194 5 C pz 30 -0.458194 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.530803D-01 Symmetry=bg + MO Center= -1.4D-16, -1.3D-15, 2.6D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.397417 15 C pz 56 -0.397417 16 C pz + 5 0.387575 1 C pz 10 -0.387575 2 C pz + 25 -0.228724 5 C pz 30 0.228724 6 C pz + 39 0.223621 11 C pz 44 -0.223621 12 C pz + 15 0.217057 3 C pz 20 -0.217057 4 C pz + + Vector 36 Occ=0.000000D+00 E= 3.740717D-02 Symmetry=au + MO Center= 2.0D-17, -6.1D-16, 3.2D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.449945 15 C pz 56 -0.449945 16 C pz + 5 0.442445 1 C pz 10 0.442445 2 C pz + 25 -0.276549 5 C pz 30 -0.276549 6 C pz + 39 0.256327 11 C pz 44 0.256327 12 C pz + 15 -0.232922 3 C pz 20 -0.232922 4 C pz + + Vector 37 Occ=0.000000D+00 E= 9.036486D-02 Symmetry=au + MO Center= -5.1D-16, 2.7D-16, 2.8D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.582587 3 C pz 20 0.582587 4 C pz + 25 -0.553532 5 C pz 30 -0.553532 6 C pz + 5 -0.031525 1 C pz 10 -0.031525 2 C pz + + Vector 38 Occ=0.000000D+00 E= 1.106123D-01 Symmetry=bg + MO Center= 1.1D-15, 1.3D-15, -6.7D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.522233 11 C pz 44 -0.522233 12 C pz + 51 -0.523179 15 C pz 56 0.523179 16 C pz + 15 0.240586 3 C pz 20 -0.240586 4 C pz + 25 -0.232030 5 C pz 30 0.232030 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.822119D-01 Symmetry=au + MO Center= -3.4D-16, -1.5D-15, 2.5D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.529018 11 C pz 44 -0.529018 12 C pz + 5 0.497563 1 C pz 10 0.497563 2 C pz + 51 0.379413 15 C pz 56 0.379413 16 C pz + 25 -0.199830 5 C pz 30 -0.199830 6 C pz + 15 -0.166289 3 C pz 20 -0.166289 4 C pz + + Vector 40 Occ=0.000000D+00 E= 2.725252D-01 Symmetry=bg + MO Center= -4.1D-17, 2.3D-15, -8.7D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543548 1 C pz 10 -0.543548 2 C pz + 25 0.467238 5 C pz 30 -0.467238 6 C pz + 15 -0.464161 3 C pz 20 0.464161 4 C pz + 39 0.287595 11 C pz 44 -0.287595 12 C pz + 51 -0.155910 15 C pz 56 0.155910 16 C pz + + Vector 41 Occ=0.000000D+00 E= 3.322354D-01 Symmetry=ag + MO Center= -1.8D-15, 2.8D-15, -1.9D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.422893 9 H s 34 -0.422893 10 H s + 31 -0.413191 7 H s 32 -0.413191 8 H s + 2 0.401841 1 C s 7 0.401841 2 C s + 59 -0.356586 19 H s 60 -0.356586 20 H s + 38 -0.338856 11 C py 43 0.338856 12 C py + + Vector 42 Occ=0.000000D+00 E= 3.407361D-01 Symmetry=bu + MO Center= 6.0D-16, 1.1D-15, 7.6D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.434922 13 H s 46 -0.434922 14 H s + 13 0.355399 3 C px 18 0.355399 4 C px + 37 0.345453 11 C px 42 0.345453 12 C px + 57 -0.323820 17 H s 58 0.323820 18 H s + 31 -0.319733 7 H s 32 0.319733 8 H s + + Vector 43 Occ=0.000000D+00 E= 3.793988D-01 Symmetry=bu + MO Center= -2.2D-15, -4.1D-15, 2.0D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.541980 11 C s 41 -0.541980 12 C s + 4 0.460371 1 C py 9 0.460371 2 C py + 33 0.412018 9 H s 34 -0.412018 10 H s + 59 0.346715 19 H s 60 -0.346715 20 H s + 2 0.334836 1 C s 7 -0.334836 2 C s + + Vector 44 Occ=0.000000D+00 E= 3.814761D-01 Symmetry=ag + MO Center= 3.3D-15, -1.9D-15, -7.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.575702 13 H s 46 0.575702 14 H s + 12 0.393935 3 C s 17 0.393935 4 C s + 57 -0.394339 17 H s 58 -0.394339 18 H s + 36 -0.382428 11 C s 41 -0.382428 12 C s + 37 0.333670 11 C px 42 -0.333670 12 C px + + Vector 45 Occ=0.000000D+00 E= 4.110019D-01 Symmetry=ag + MO Center= -2.5D-13, 7.2D-13, 4.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.651794 15 C s 53 0.651794 16 C s + 22 0.617545 5 C s 27 0.617545 6 C s + 57 -0.511556 17 H s 58 -0.511556 18 H s + 12 -0.450921 3 C s 17 -0.450921 4 C s + 59 -0.325932 19 H s 60 -0.325932 20 H s + + Vector 46 Occ=0.000000D+00 E= 4.119879D-01 Symmetry=bu + MO Center= 2.6D-13, -7.3D-13, 1.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.614470 5 C s 27 -0.614470 6 C s + 48 0.538364 15 C s 53 -0.538364 16 C s + 2 0.478798 1 C s 7 -0.478798 2 C s + 57 -0.448570 17 H s 58 0.448570 18 H s + 12 -0.443261 3 C s 17 0.443261 4 C s + + Vector 47 Occ=0.000000D+00 E= 4.267671D-01 Symmetry=bu + MO Center= -1.1D-15, -3.5D-15, -8.7D-19, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.599150 7 H s 32 -0.599150 8 H s + 36 -0.456657 11 C s 41 0.456657 12 C s + 45 0.441108 13 H s 46 -0.441108 14 H s + 12 -0.356766 3 C s 17 0.356766 4 C s + 59 0.338857 19 H s 60 -0.338857 20 H s + + Vector 48 Occ=0.000000D+00 E= 4.396342D-01 Symmetry=ag + MO Center= -2.4D-16, -3.5D-16, -3.0D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.784543 1 C s 7 0.784543 2 C s + 36 -0.563960 11 C s 41 -0.563960 12 C s + 12 -0.490120 3 C s 17 -0.490120 4 C s + 22 -0.417636 5 C s 27 -0.417636 6 C s + 48 0.410895 15 C s 53 0.410895 16 C s + + Vector 49 Occ=0.000000D+00 E= 4.527325D-01 Symmetry=bu + MO Center= -1.9D-15, 1.0D-14, 4.3D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.712002 15 C s 53 -0.712002 16 C s + 57 -0.525304 17 H s 58 0.525304 18 H s + 33 0.472391 9 H s 34 -0.472391 10 H s + 36 -0.430350 11 C s 41 0.430350 12 C s + 22 -0.408564 5 C s 27 0.408564 6 C s + + Vector 50 Occ=0.000000D+00 E= 4.782522D-01 Symmetry=ag + MO Center= 1.3D-15, 2.0D-15, -3.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.708705 3 C s 17 0.708705 4 C s + 22 -0.614998 5 C s 27 -0.614998 6 C s + 59 -0.475604 19 H s 60 -0.475604 20 H s + 48 0.413932 15 C s 53 0.413932 16 C s + 50 -0.383834 15 C py 55 0.383834 16 C py + + Vector 51 Occ=0.000000D+00 E= 5.262553D-01 Symmetry=ag + MO Center= 2.1D-16, 6.5D-15, 2.1D-19, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.600949 1 C py 9 -0.600949 2 C py + 36 -0.486145 11 C s 41 -0.486145 12 C s + 13 -0.462715 3 C px 18 0.462715 4 C px + 2 -0.449116 1 C s 7 -0.449116 2 C s + 49 -0.343463 15 C px 54 0.343463 16 C px + + Vector 52 Occ=0.000000D+00 E= 5.458051D-01 Symmetry=bu + MO Center= -3.4D-16, -5.5D-15, -1.1D-19, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.649853 3 C s 17 -0.649853 4 C s + 3 -0.562556 1 C px 8 -0.562556 2 C px + 50 0.482758 15 C py 55 0.482758 16 C py + 24 -0.475237 5 C py 29 -0.475237 6 C py + 59 0.355903 19 H s 60 -0.355903 20 H s + + Vector 53 Occ=0.000000D+00 E= 5.760066D-01 Symmetry=ag + MO Center= 5.1D-16, -1.7D-15, -7.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 -0.532780 5 C px 28 0.532780 6 C px + 13 0.527073 3 C px 18 -0.527073 4 C px + 33 0.519079 9 H s 34 0.519079 10 H s + 31 -0.447552 7 H s 32 -0.447552 8 H s + 24 0.396644 5 C py 29 -0.396644 6 C py + + Vector 54 Occ=0.000000D+00 E= 5.994485D-01 Symmetry=bu + MO Center= -1.7D-15, 1.9D-15, -2.3D-17, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.721148 3 C py 19 0.721148 4 C py + 22 0.602743 5 C s 27 -0.602743 6 C s + 36 -0.418188 11 C s 41 0.418188 12 C s + 24 0.396148 5 C py 29 0.396148 6 C py + 2 -0.393886 1 C s 7 0.393886 2 C s + + Vector 55 Occ=0.000000D+00 E= 6.250004D-01 Symmetry=bu + MO Center= 3.9D-16, 1.7D-14, -6.8D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.613485 1 C s 7 -0.613485 2 C s + 49 -0.524915 15 C px 54 -0.524915 16 C px + 38 0.478530 11 C py 43 0.478530 12 C py + 23 -0.371929 5 C px 28 -0.371929 6 C px + 57 0.359672 17 H s 58 -0.359672 18 H s + + Vector 56 Occ=0.000000D+00 E= 6.396654D-01 Symmetry=ag + MO Center= -4.2D-16, -1.4D-14, -1.9D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.551477 11 C px 42 -0.551477 12 C px + 50 -0.534568 15 C py 55 0.534568 16 C py + 14 0.380825 3 C py 19 -0.380825 4 C py + 4 -0.365174 1 C py 9 0.365174 2 C py + 59 -0.331972 19 H s 60 -0.331972 20 H s + + Vector 57 Occ=0.000000D+00 E= 6.828568D-01 Symmetry=ag + MO Center= 6.2D-18, -6.4D-15, 3.7D-18, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.662702 11 C py 43 -0.662702 12 C py + 49 -0.579555 15 C px 54 0.579555 16 C px + 24 -0.448328 5 C py 29 0.448328 6 C py + 14 -0.395061 3 C py 19 0.395061 4 C py + 4 -0.383302 1 C py 9 0.383302 2 C py + + Vector 58 Occ=0.000000D+00 E= 7.172354D-01 Symmetry=bu + MO Center= 2.7D-16, 3.2D-15, -3.2D-21, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608612 11 C px 42 0.608612 12 C px + 50 -0.540582 15 C py 55 -0.540582 16 C py + 48 -0.536097 15 C s 53 0.536097 16 C s + 36 0.465539 11 C s 41 -0.465539 12 C s + 38 -0.463166 11 C py 43 -0.463166 12 C py + + Vector 59 Occ=0.000000D+00 E= 7.795510D-01 Symmetry=ag + MO Center= 9.8D-16, -1.4D-15, -3.4D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.701675 1 C px 8 -0.701675 2 C px + 14 -0.535919 3 C py 19 0.535919 4 C py + 23 -0.436440 5 C px 28 0.436440 6 C px + 37 0.428825 11 C px 42 -0.428825 12 C px + 24 -0.413287 5 C py 29 0.413287 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.945871D-01 Symmetry=bu + MO Center= -8.1D-17, 1.2D-16, 2.4D-21, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657761 1 C py 9 0.657761 2 C py + 13 -0.565975 3 C px 18 -0.565975 4 C px + 23 0.501469 5 C px 28 0.501469 6 C px + 22 -0.418024 5 C s 27 0.418024 6 C s + 24 -0.388844 5 C py 29 -0.388844 6 C py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2635.030010363190 0.201627301777 0.000000000000 + 0.201627301777 390.070686549264 0.000000000000 + 0.000000000000 0.000000000000 3025.100696912455 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.340647 -140.891384 -140.891384 244.442121 + 2 1 1 0 0.052347 2.886738 2.886738 -5.721128 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.704664 -768.216034 -768.216034 1498.727404 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.586471 -21.793236 -21.793236 0.000000 + + + Parallel integral file used 9 records with 0 large values + + Line search: + step= 1.00 grad=-8.3D-08 hess= 3.7D-09 energy= -382.308262 mode=accept + new step= 1.00 predicted energy= -382.308262 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23508647 1.41621544 0.00000000 + 2 C 6.0000 -0.23508647 -1.41621544 0.00000000 + 3 C 6.0000 1.31390635 0.48912330 0.00000000 + 4 C 6.0000 -1.31390635 -0.48912330 0.00000000 + 5 C 6.0000 1.08689379 -0.89453821 0.00000000 + 6 C 6.0000 -1.08689379 0.89453821 0.00000000 + 7 H 1.0000 2.34429319 0.87032423 0.00000000 + 8 H 1.0000 -2.34429319 -0.87032423 0.00000000 + 9 H 1.0000 1.94343859 -1.58086372 0.00000000 + 10 H 1.0000 -1.94343859 1.58086372 0.00000000 + 11 C 6.0000 -0.53391326 -2.88364140 0.00000000 + 12 C 6.0000 0.53391326 2.88364140 0.00000000 + 13 H 1.0000 -1.60648263 -3.12964689 0.00000000 + 14 H 1.0000 1.60648263 3.12964689 0.00000000 + 15 C 6.0000 0.36351559 -3.88448663 0.00000000 + 16 C 6.0000 -0.36351559 3.88448663 0.00000000 + 17 H 1.0000 1.44532237 -3.70881062 0.00000000 + 18 H 1.0000 -1.44532237 3.70881062 0.00000000 + 19 H 1.0000 0.04490649 -4.93338582 0.00000000 + 20 H 1.0000 -0.04490649 4.93338582 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.8961635930 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + + The DFT is already converged + + Total DFT energy = -382.308261640255 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 12.0 434 + H 0.35 45 12.0 434 + Grid pruning is: on + Number of quadrature shells: 470 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + Divinylbenzene in STO-3G basis set + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.444249 2.676259 0.000000 0.000005 0.000003 0.000000 + 2 C -0.444249 -2.676259 0.000000 -0.000005 -0.000003 0.000000 + 3 C 2.482923 0.924309 0.000000 -0.000003 0.000008 0.000000 + 4 C -2.482923 -0.924309 0.000000 0.000003 -0.000008 0.000000 + 5 C 2.053931 -1.690432 0.000000 0.000011 0.000007 0.000000 + 6 C -2.053931 1.690432 0.000000 -0.000011 -0.000007 0.000000 + 7 H 4.430072 1.644674 0.000000 -0.000002 -0.000003 0.000000 + 8 H -4.430072 -1.644674 0.000000 0.000002 0.000003 0.000000 + 9 H 3.672566 -2.987399 0.000000 -0.000008 0.000002 0.000000 + 10 H -3.672566 2.987399 0.000000 0.000008 -0.000002 0.000000 + 11 C -1.008950 -5.449292 0.000000 0.000001 -0.000003 0.000000 + 12 C 1.008950 5.449292 0.000000 -0.000001 0.000003 0.000000 + 13 H -3.035812 -5.914175 0.000000 0.000001 0.000006 0.000000 + 14 H 3.035812 5.914175 0.000000 -0.000001 -0.000006 0.000000 + 15 C 0.686945 -7.340615 0.000000 0.000006 0.000015 0.000000 + 16 C -0.686945 7.340615 0.000000 -0.000006 -0.000015 0.000000 + 17 H 2.731263 -7.008636 0.000000 -0.000003 -0.000008 0.000000 + 18 H -2.731263 7.008636 0.000000 0.000003 0.000008 0.000000 + 19 H 0.084861 -9.322747 0.000000 0.000007 -0.000005 0.000000 + 20 H -0.084861 9.322747 0.000000 -0.000007 0.000005 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.33 | + ---------------------------------------- + | WALL | 0.00 | 0.34 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -382.30826164 -7.9D-08 0.00001 0.00000 0.00011 0.00039 9.9 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.42245 -0.00001 + 2 Stretch 1 6 1.42119 0.00000 + 3 Stretch 1 12 1.49754 -0.00001 + 4 Stretch 2 4 1.42245 -0.00001 + 5 Stretch 2 5 1.42119 0.00000 + 6 Stretch 2 11 1.49754 -0.00001 + 7 Stretch 3 5 1.40216 -0.00000 + 8 Stretch 3 7 1.09864 -0.00000 + 9 Stretch 4 6 1.40216 -0.00000 + 10 Stretch 4 8 1.09864 -0.00000 + 11 Stretch 5 9 1.09759 -0.00001 + 12 Stretch 6 10 1.09759 -0.00001 + 13 Stretch 11 13 1.10042 -0.00000 + 14 Stretch 11 15 1.34427 0.00000 + 15 Stretch 12 14 1.10042 -0.00000 + 16 Stretch 12 16 1.34427 0.00000 + 17 Stretch 15 17 1.09598 -0.00001 + 18 Stretch 15 19 1.09622 0.00000 + 19 Stretch 16 18 1.09598 -0.00001 + 20 Stretch 16 20 1.09622 0.00000 + 21 Bend 1 3 5 121.35706 -0.00000 + 22 Bend 1 3 7 119.02322 0.00000 + 23 Bend 1 6 4 120.85240 0.00000 + 24 Bend 1 6 10 119.76069 -0.00000 + 25 Bend 1 12 14 114.42832 -0.00000 + 26 Bend 1 12 16 126.60801 0.00000 + 27 Bend 2 4 6 121.35706 -0.00000 + 28 Bend 2 4 8 119.02322 0.00000 + 29 Bend 2 5 3 120.85240 0.00000 + 30 Bend 2 5 9 119.76069 -0.00000 + 31 Bend 2 11 13 114.42832 -0.00000 + 32 Bend 2 11 15 126.60801 0.00000 + 33 Bend 3 1 6 117.79055 -0.00000 + 34 Bend 3 1 12 119.16404 -0.00000 + 35 Bend 3 5 9 119.38691 0.00000 + 36 Bend 4 2 5 117.79055 -0.00000 + 37 Bend 4 2 11 119.16404 -0.00000 + 38 Bend 4 6 10 119.38691 0.00000 + 39 Bend 5 2 11 123.04542 0.00000 + 40 Bend 5 3 7 119.61972 -0.00000 + 41 Bend 6 1 12 123.04542 0.00000 + 42 Bend 6 4 8 119.61972 -0.00000 + 43 Bend 11 15 17 122.65784 0.00000 + 44 Bend 11 15 19 121.22189 0.00000 + 45 Bend 12 16 18 122.65784 0.00000 + 46 Bend 12 16 20 121.22189 0.00000 + 47 Bend 13 11 15 118.96367 0.00000 + 48 Bend 14 12 16 118.96367 0.00000 + 49 Bend 17 15 19 116.12028 -0.00000 + 50 Bend 18 16 20 116.12028 -0.00000 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -382.30826164 -7.9D-08 0.00001 0.00000 0.00011 0.00039 9.9 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.42245 -0.00001 + 2 Stretch 1 6 1.42119 0.00000 + 3 Stretch 1 12 1.49754 -0.00001 + 4 Stretch 2 4 1.42245 -0.00001 + 5 Stretch 2 5 1.42119 0.00000 + 6 Stretch 2 11 1.49754 -0.00001 + 7 Stretch 3 5 1.40216 -0.00000 + 8 Stretch 3 7 1.09864 -0.00000 + 9 Stretch 4 6 1.40216 -0.00000 + 10 Stretch 4 8 1.09864 -0.00000 + 11 Stretch 5 9 1.09759 -0.00001 + 12 Stretch 6 10 1.09759 -0.00001 + 13 Stretch 11 13 1.10042 -0.00000 + 14 Stretch 11 15 1.34427 0.00000 + 15 Stretch 12 14 1.10042 -0.00000 + 16 Stretch 12 16 1.34427 0.00000 + 17 Stretch 15 17 1.09598 -0.00001 + 18 Stretch 15 19 1.09622 0.00000 + 19 Stretch 16 18 1.09598 -0.00001 + 20 Stretch 16 20 1.09622 0.00000 + 21 Bend 1 3 5 121.35706 -0.00000 + 22 Bend 1 3 7 119.02322 0.00000 + 23 Bend 1 6 4 120.85240 0.00000 + 24 Bend 1 6 10 119.76069 -0.00000 + 25 Bend 1 12 14 114.42832 -0.00000 + 26 Bend 1 12 16 126.60801 0.00000 + 27 Bend 2 4 6 121.35706 -0.00000 + 28 Bend 2 4 8 119.02322 0.00000 + 29 Bend 2 5 3 120.85240 0.00000 + 30 Bend 2 5 9 119.76069 -0.00000 + 31 Bend 2 11 13 114.42832 -0.00000 + 32 Bend 2 11 15 126.60801 0.00000 + 33 Bend 3 1 6 117.79055 -0.00000 + 34 Bend 3 1 12 119.16404 -0.00000 + 35 Bend 3 5 9 119.38691 0.00000 + 36 Bend 4 2 5 117.79055 -0.00000 + 37 Bend 4 2 11 119.16404 -0.00000 + 38 Bend 4 6 10 119.38691 0.00000 + 39 Bend 5 2 11 123.04542 0.00000 + 40 Bend 5 3 7 119.61972 -0.00000 + 41 Bend 6 1 12 123.04542 0.00000 + 42 Bend 6 4 8 119.61972 -0.00000 + 43 Bend 11 15 17 122.65784 0.00000 + 44 Bend 11 15 19 121.22189 0.00000 + 45 Bend 12 16 18 122.65784 0.00000 + 46 Bend 12 16 20 121.22189 0.00000 + 47 Bend 13 11 15 118.96367 0.00000 + 48 Bend 14 12 16 118.96367 0.00000 + 49 Bend 17 15 19 116.12028 -0.00000 + 50 Bend 18 16 20 116.12028 -0.00000 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23508647 1.41621544 0.00000000 + 2 C 6.0000 -0.23508647 -1.41621544 0.00000000 + 3 C 6.0000 1.31390635 0.48912330 0.00000000 + 4 C 6.0000 -1.31390635 -0.48912330 0.00000000 + 5 C 6.0000 1.08689379 -0.89453821 0.00000000 + 6 C 6.0000 -1.08689379 0.89453821 0.00000000 + 7 H 1.0000 2.34429319 0.87032423 0.00000000 + 8 H 1.0000 -2.34429319 -0.87032423 0.00000000 + 9 H 1.0000 1.94343859 -1.58086372 0.00000000 + 10 H 1.0000 -1.94343859 1.58086372 0.00000000 + 11 C 6.0000 -0.53391326 -2.88364140 0.00000000 + 12 C 6.0000 0.53391326 2.88364140 0.00000000 + 13 H 1.0000 -1.60648263 -3.12964689 0.00000000 + 14 H 1.0000 1.60648263 3.12964689 0.00000000 + 15 C 6.0000 0.36351559 -3.88448663 0.00000000 + 16 C 6.0000 -0.36351559 3.88448663 0.00000000 + 17 H 1.0000 1.44532237 -3.70881062 0.00000000 + 18 H 1.0000 -1.44532237 3.70881062 0.00000000 + 19 H 1.0000 0.04490649 -4.93338582 0.00000000 + 20 H 1.0000 -0.04490649 4.93338582 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.8961635930 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 3 1.42245 0.00041 + 2 Stretch 1 6 1.42119 -0.00078 + 3 Stretch 1 12 1.49754 -0.00030 + 4 Stretch 2 4 1.42245 0.00041 + 5 Stretch 2 5 1.42119 -0.00078 + 6 Stretch 2 11 1.49754 -0.00030 + 7 Stretch 3 5 1.40216 -0.00031 + 8 Stretch 3 7 1.09864 -0.00008 + 9 Stretch 4 6 1.40216 -0.00031 + 10 Stretch 4 8 1.09864 -0.00008 + 11 Stretch 5 9 1.09759 0.00058 + 12 Stretch 6 10 1.09759 0.00058 + 13 Stretch 11 13 1.10042 -0.00057 + 14 Stretch 11 15 1.34427 0.00004 + 15 Stretch 12 14 1.10042 -0.00057 + 16 Stretch 12 16 1.34427 0.00004 + 17 Stretch 15 17 1.09598 0.00000 + 18 Stretch 15 19 1.09622 -0.00045 + 19 Stretch 16 18 1.09598 0.00000 + 20 Stretch 16 20 1.09622 -0.00045 + 21 Bend 1 3 5 121.35706 0.20839 + 22 Bend 1 3 7 119.02322 -0.17787 + 23 Bend 1 6 4 120.85240 -0.02118 + 24 Bend 1 6 10 119.76069 0.33784 + 25 Bend 1 12 14 114.42832 -0.20122 + 26 Bend 1 12 16 126.60801 0.02809 + 27 Bend 2 4 6 121.35706 0.20839 + 28 Bend 2 4 8 119.02322 -0.17787 + 29 Bend 2 5 3 120.85240 -0.02118 + 30 Bend 2 5 9 119.76069 0.33784 + 31 Bend 2 11 13 114.42832 -0.20122 + 32 Bend 2 11 15 126.60801 0.02809 + 33 Bend 3 1 6 117.79055 -0.18721 + 34 Bend 3 1 12 119.16404 0.04248 + 35 Bend 3 5 9 119.38691 -0.31666 + 36 Bend 4 2 5 117.79055 -0.18721 + 37 Bend 4 2 11 119.16404 0.04248 + 38 Bend 4 6 10 119.38691 -0.31666 + 39 Bend 5 2 11 123.04542 0.14473 + 40 Bend 5 3 7 119.61972 -0.03052 + 41 Bend 6 1 12 123.04542 0.14473 + 42 Bend 6 4 8 119.61972 -0.03052 + 43 Bend 11 15 17 122.65784 0.17267 + 44 Bend 11 15 19 121.22189 -0.07304 + 45 Bend 12 16 18 122.65784 0.17267 + 46 Bend 12 16 20 121.22189 -0.07304 + 47 Bend 13 11 15 118.96367 0.17313 + 48 Bend 14 12 16 118.96367 0.17313 + 49 Bend 17 15 19 116.12028 -0.09963 + 50 Bend 18 16 20 116.12028 -0.09963 + 51 Torsion 1 3 5 2 0.00000 0.00000 + 52 Torsion 1 3 5 9 180.00000 0.00000 + 53 Torsion 1 6 4 2 0.00000 0.00000 + 54 Torsion 1 6 4 8 180.00000 0.00000 + 55 Torsion 1 12 16 18 0.00000 0.00000 + 56 Torsion 1 12 16 20 180.00000 0.00000 + 57 Torsion 2 4 6 10 180.00000 0.00000 + 58 Torsion 2 5 3 7 180.00000 0.00000 + 59 Torsion 2 11 15 17 0.00000 0.00000 + 60 Torsion 2 11 15 19 180.00000 0.00000 + 61 Torsion 3 1 6 4 0.00000 0.00000 + 62 Torsion 3 1 6 10 180.00000 0.00000 + 63 Torsion 3 1 12 14 0.00000 0.00000 + 64 Torsion 3 1 12 16 180.00000 0.00000 + 65 Torsion 3 5 2 4 0.00000 0.00000 + 66 Torsion 3 5 2 11 180.00000 0.00000 + 67 Torsion 4 2 5 9 180.00000 0.00000 + 68 Torsion 4 2 11 13 0.00000 0.00000 + 69 Torsion 4 2 11 15 180.00000 0.00000 + 70 Torsion 4 6 1 12 180.00000 0.00000 + 71 Torsion 5 2 4 6 0.00000 0.00000 + 72 Torsion 5 2 4 8 180.00000 0.00000 + 73 Torsion 5 2 11 13 180.00000 0.00000 + 74 Torsion 5 2 11 15 0.00000 0.00000 + 75 Torsion 5 3 1 6 0.00000 0.00000 + 76 Torsion 5 3 1 12 180.00000 0.00000 + 77 Torsion 6 1 3 7 180.00000 0.00000 + 78 Torsion 6 1 12 14 180.00000 0.00000 + 79 Torsion 6 1 12 16 0.00000 0.00000 + 80 Torsion 6 4 2 11 180.00000 0.00000 + 81 Torsion 7 3 1 12 0.00000 0.00000 + 82 Torsion 7 3 5 9 0.00000 0.00000 + 83 Torsion 8 4 2 11 0.00000 0.00000 + 84 Torsion 8 4 6 10 0.00000 0.00000 + 85 Torsion 9 5 2 11 0.00000 0.00000 + 86 Torsion 10 6 1 12 0.00000 0.00000 + 87 Torsion 13 11 15 17 180.00000 0.00000 + 88 Torsion 13 11 15 19 0.00000 0.00000 + 89 Torsion 14 12 16 18 180.00000 0.00000 + 90 Torsion 14 12 16 20 0.00000 0.00000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68803 | 1.42245 + 4 C | 2 C | 2.68803 | 1.42245 + 5 C | 2 C | 2.68566 | 1.42119 + 5 C | 3 C | 2.64970 | 1.40216 + 6 C | 1 C | 2.68566 | 1.42119 + 6 C | 4 C | 2.64970 | 1.40216 + 7 H | 3 C | 2.07613 | 1.09864 + 8 H | 4 C | 2.07613 | 1.09864 + 9 H | 5 C | 2.07415 | 1.09759 + 10 H | 6 C | 2.07415 | 1.09759 + 11 C | 2 C | 2.82995 | 1.49754 + 12 C | 1 C | 2.82995 | 1.49754 + 13 H | 11 C | 2.07949 | 1.10042 + 14 H | 12 C | 2.07949 | 1.10042 + 15 C | 11 C | 2.54031 | 1.34427 + 16 C | 12 C | 2.54031 | 1.34427 + 17 H | 15 C | 2.07110 | 1.09598 + 18 H | 16 C | 2.07110 | 1.09598 + 19 H | 15 C | 2.07156 | 1.09622 + 20 H | 16 C | 2.07156 | 1.09622 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.79 + 3 C | 1 C | 12 C | 119.16 + 6 C | 1 C | 12 C | 123.05 + 4 C | 2 C | 5 C | 117.79 + 4 C | 2 C | 11 C | 119.16 + 5 C | 2 C | 11 C | 123.05 + 1 C | 3 C | 5 C | 121.36 + 1 C | 3 C | 7 H | 119.02 + 5 C | 3 C | 7 H | 119.62 + 2 C | 4 C | 6 C | 121.36 + 2 C | 4 C | 8 H | 119.02 + 6 C | 4 C | 8 H | 119.62 + 2 C | 5 C | 3 C | 120.85 + 2 C | 5 C | 9 H | 119.76 + 3 C | 5 C | 9 H | 119.39 + 1 C | 6 C | 4 C | 120.85 + 1 C | 6 C | 10 H | 119.76 + 4 C | 6 C | 10 H | 119.39 + 2 C | 11 C | 13 H | 114.43 + 2 C | 11 C | 15 C | 126.61 + 13 H | 11 C | 15 C | 118.96 + 1 C | 12 C | 14 H | 114.43 + 1 C | 12 C | 16 C | 126.61 + 14 H | 12 C | 16 C | 118.96 + 11 C | 15 C | 17 H | 122.66 + 11 C | 15 C | 19 H | 121.22 + 17 H | 15 C | 19 H | 116.12 + 12 C | 16 C | 18 H | 122.66 + 12 C | 16 C | 20 H | 121.22 + 18 H | 16 C | 20 H | 116.12 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + Task times cpu: 9.1s wall: 9.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 791 791 9.79e+04 5711 6.41e+04 0 0 8693 +number of processes/call 1.65e+13 8.08e+13 7.79e+11 0.00e+00 0.00e+00 +bytes total: 3.73e+07 6.69e+06 1.51e+07 0.00e+00 0.00e+00 6.95e+04 +bytes remote: 2.59e+07 3.04e+06 1.10e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 288736 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 25 57 + current total bytes 0 0 + maximum total bytes 5140616 22516360 + maximum total K-bytes 5141 22517 + maximum total M-bytes 6 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 9.1s wall: 9.9s diff --git a/data/NWChem/basicNWChem7.0/dvb_ir.nw b/data/NWChem/basicNWChem7.0/dvb_ir.in similarity index 98% rename from data/NWChem/basicNWChem7.0/dvb_ir.nw rename to data/NWChem/basicNWChem7.0/dvb_ir.in index 7b244170a..dc48bd6d3 100644 --- a/data/NWChem/basicNWChem7.0/dvb_ir.nw +++ b/data/NWChem/basicNWChem7.0/dvb_ir.in @@ -35,6 +35,7 @@ property quadrupole octupole end +memory total 4 gb DFT xc B3LYP grid fine diff --git a/data/NWChem/basicNWChem7.0/dvb_ir.out b/data/NWChem/basicNWChem7.0/dvb_ir.out index e1ea6823b..9e90b7a72 100644 --- a/data/NWChem/basicNWChem7.0/dvb_ir.out +++ b/data/NWChem/basicNWChem7.0/dvb_ir.out @@ -1,4 +1,4 @@ - argument 1 = dvb_ir.nw + argument 1 = dvb_ir.in @@ -38,7 +38,7 @@ hostname = smp-n17.sam.pitt.edu program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem - date = Mon Aug 2 10:34:36 2021 + date = Tue Sep 20 18:21:21 2022 compiled = Wed_May_13_13:33:26_2020 source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 @@ -46,7 +46,7 @@ nwchem revision = N/A ga revision = 5.7.1 use scalapack = F - input = dvb_ir.nw + input = dvb_ir.in prefix = dvb. data base = ./dvb.db status = startup @@ -58,10 +58,10 @@ Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 134217726 doubles = 1024.0 Mbytes + stack = 134217723 doubles = 1024.0 Mbytes + global = 268435456 doubles = 2048.0 Mbytes (distinct from heap & stack) + total = 536870905 doubles = 4096.0 Mbytes verify = yes hardfail = no @@ -357,13 +357,15 @@ - NWChem DFT Module - ----------------- + NWChem Nuclear Hessian and Frequency Analysis + --------------------------------------------- - Divinylbenzene in STO-3G basis set + NWChem Analytic Hessian + ----------------------- + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -400,2626 +402,7 @@ H sto-3g 1 1 1s - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C sto-3g 3 5 2s1p - H sto-3g 1 1 1s - - - Symmetry analysis of basis - -------------------------- - - ag 25 - au 5 - bg 5 - bu 25 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 20 - No. of electrons : 70 - Alpha electrons : 35 - Beta electrons : 35 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 120 - This is a Direct SCF calculation. - AO basis - number of functions: 60 - number of shells: 40 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 70 13.0 590 - H 0.35 60 13.0 590 - Grid pruning is: on - Number of quadrature shells: 650 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 120 iters 120 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -376.44825176 - - Non-variational initial energy - ------------------------------ - - Total energy = -379.429467 - 1-e energy = -1401.451096 - 2-e energy = 576.084617 - HOMO = -0.037645 - LUMO = 0.163723 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 bg 4 bu - - Orbital symmetries: - - 1 ag 2 bu 3 ag 4 bu 5 bu - 6 ag 7 bu 8 ag 9 bu 10 ag - 11 ag 12 bu 13 ag 14 bu 15 bu - 16 ag 17 ag 18 bu 19 ag 20 ag - 21 bu 22 bu 23 ag 24 bu 25 bu - 26 ag 27 bu 28 au 29 bu 30 ag - 31 ag 32 bg 33 au 34 bg 35 bg - 36 au 37 au 38 bg 39 au 40 bg - 41 ag 42 bu 43 bu 44 ag 45 bu - - Time after variat. SCF: 0.2 - Time prior to 1st pass: 0.2 - - Grid_pts file = ./dvb.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 36 Max. recs in file = 2708490 - - Grid integrated density: 69.999986137672 - Requested integration accuracy: 0.10E-06 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12661300 - Stack Space remaining (MW): 13.11 13106284 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -382.2544268093 -8.28D+02 1.42D-02 3.78D-01 0.8 - Grid integrated density: 69.999985909173 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -382.3017244973 -4.73D-02 6.99D-03 3.82D-02 1.1 - Grid integrated density: 69.999985779738 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 3 -382.2954325913 6.29D-03 4.21D-03 7.95D-02 1.5 - Grid integrated density: 69.999985851075 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 4 -382.3080980885 -1.27D-02 5.18D-04 8.80D-04 2.0 - Grid integrated density: 69.999985853412 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 5 -382.3082344529 -1.36D-04 1.18D-04 4.46D-05 2.4 - Grid integrated density: 69.999985849933 - Requested integration accuracy: 0.10E-06 Resetting Diis - d= 0,ls=0.0,diis 6 -382.3082405905 -6.14D-06 3.18D-05 3.09D-06 2.8 - Grid integrated density: 69.999985850347 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 7 -382.3082410673 -4.77D-07 1.42D-05 1.61D-07 3.2 - Grid integrated density: 69.999985850447 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 8 -382.3082410648 2.54D-09 7.54D-06 1.77D-07 3.6 - - - Total DFT energy = -382.308241064755 - One electron energy = -1400.645112583539 - Coulomb energy = 630.242752436138 - Exchange-Corr. energy = -57.842893084801 - Nuclear repulsion energy = 445.937012167446 - - Numeric. integr. density = 69.999985850447 - - Total iterative time = 3.4s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 15.0 15.0 - au 2.0 2.0 - bg 3.0 3.0 - bu 15.0 15.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.002024D+01 Symmetry=bu - MO Center= 5.9D-12, 3.5D-11, -5.2D-33, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.699304 1 C s 6 -0.699304 2 C s - 2 0.031560 1 C s 7 -0.031560 2 C s - 35 0.026964 11 C s 40 -0.026964 12 C s - - Vector 2 Occ=2.000000D+00 E=-1.002019D+01 Symmetry=ag - MO Center= -5.9D-12, -3.5D-11, 4.3D-43, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.699301 1 C s 6 0.699301 2 C s - 2 0.031352 1 C s 7 0.031352 2 C s - 35 -0.027328 11 C s 40 -0.027328 12 C s - - Vector 3 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=bu - MO Center= -1.3D-17, -7.4D-16, 5.1D-50, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.699780 11 C s 40 -0.699780 12 C s - 36 0.030781 11 C s 41 -0.030781 12 C s - 1 -0.027417 1 C s 6 0.027417 2 C s - - Vector 4 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=ag - MO Center= -3.3D-14, -8.2D-14, 8.5D-19, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.699695 11 C s 40 0.699695 12 C s - 36 0.030762 11 C s 41 0.030762 12 C s - 1 0.027650 1 C s 6 0.027650 2 C s - - Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag - MO Center= -3.2D-10, 1.0D-10, -2.2D-19, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.546492 5 C s 26 0.546492 6 C s - 11 -0.437412 3 C s 16 -0.437412 4 C s - 22 0.028154 5 C s 27 0.028154 6 C s - - Vector 6 Occ=2.000000D+00 E=-1.000688D+01 Symmetry=bu - MO Center= 3.2D-10, -1.0D-10, 1.2D-28, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.555977 5 C s 26 -0.555977 6 C s - 11 -0.424192 3 C s 16 0.424192 4 C s - 1 -0.028676 1 C s 6 0.028676 2 C s - 22 0.028655 5 C s 27 -0.028655 6 C s - - Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu - MO Center= 1.1D-11, -1.1D-12, 9.4D-30, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.556948 3 C s 16 -0.556948 4 C s - 21 0.425503 5 C s 26 -0.425503 6 C s - - Vector 8 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=ag - MO Center= -1.2D-11, 3.3D-13, 7.1D-34, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.546602 3 C s 16 0.546602 4 C s - 21 0.437646 5 C s 26 0.437646 6 C s - 1 0.029442 1 C s 6 0.029442 2 C s - - Vector 9 Occ=2.000000D+00 E=-9.992164D+00 Symmetry=bu - MO Center= 3.6D-16, -1.2D-15, -1.2D-33, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.700479 15 C s 52 -0.700479 16 C s - 48 0.030860 15 C s 53 -0.030860 16 C s - - Vector 10 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=ag - MO Center= -8.0D-17, 1.1D-15, -1.8D-34, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.700478 15 C s 52 0.700478 16 C s - 48 0.030860 15 C s 53 0.030860 16 C s - - Vector 11 Occ=2.000000D+00 E=-8.094663D-01 Symmetry=ag - MO Center= -1.5D-17, -1.0D-17, 2.2D-33, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.274703 1 C s 7 0.274703 2 C s - 12 0.247016 3 C s 17 0.247016 4 C s - 22 0.246689 5 C s 27 0.246689 6 C s - 36 0.127807 11 C s 41 0.127807 12 C s - 1 -0.107859 1 C s 6 -0.107859 2 C s - - Vector 12 Occ=2.000000D+00 E=-7.539347D-01 Symmetry=bu - MO Center= 1.5D-17, 2.6D-17, 9.7D-34, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.297169 11 C s 41 0.297169 12 C s - 2 0.273787 1 C s 7 -0.273787 2 C s - 48 -0.209312 15 C s 53 0.209312 16 C s - 35 0.113817 11 C s 40 -0.113817 12 C s - 22 -0.112555 5 C s 27 0.112555 6 C s - - Vector 13 Occ=2.000000D+00 E=-7.178615D-01 Symmetry=ag - MO Center= 2.7D-15, -1.4D-14, 1.4D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.314817 11 C s 41 0.314817 12 C s - 48 0.309767 15 C s 53 0.309767 16 C s - 12 -0.121456 3 C s 17 -0.121456 4 C s - 35 -0.119239 11 C s 40 -0.119239 12 C s - 47 -0.117464 15 C s 52 -0.117464 16 C s - - Vector 14 Occ=2.000000D+00 E=-6.999224D-01 Symmetry=bu - MO Center= -2.8D-15, 3.2D-17, -2.4D-26, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.357134 3 C s 17 -0.357134 4 C s - 22 0.323904 5 C s 27 -0.323904 6 C s - 11 -0.132324 3 C s 16 0.132324 4 C s - 3 0.124986 1 C px 8 0.124986 2 C px - 21 -0.120093 5 C s 26 0.120093 6 C s - - Vector 15 Occ=2.000000D+00 E=-6.673151D-01 Symmetry=bu - MO Center= -8.5D-16, 1.3D-14, -6.8D-27, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.299508 15 C s 53 -0.299508 16 C s - 2 0.274066 1 C s 7 -0.274066 2 C s - 22 -0.202279 5 C s 27 0.202279 6 C s - 36 0.136846 11 C s 41 -0.136846 12 C s - 38 -0.129053 11 C py 43 -0.129053 12 C py - - Vector 16 Occ=2.000000D+00 E=-5.885093D-01 Symmetry=ag - MO Center= -2.5D-15, -3.1D-15, -1.8D-17, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.241407 15 C s 53 0.241407 16 C s - 22 0.233815 5 C s 27 0.233815 6 C s - 2 -0.206378 1 C s 7 -0.206378 2 C s - 14 -0.160007 3 C py 19 0.160007 4 C py - 36 -0.159613 11 C s 41 -0.159613 12 C s - - Vector 17 Occ=2.000000D+00 E=-5.591515D-01 Symmetry=ag - MO Center= -1.1D-14, 1.2D-15, -2.7D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.326033 3 C s 17 0.326033 4 C s - 3 0.184865 1 C px 8 -0.184865 2 C px - 22 -0.170745 5 C s 24 0.170444 5 C py - 27 -0.170745 6 C s 29 -0.170444 6 C py - 31 0.169234 7 H s 32 0.169234 8 H s - - Vector 18 Occ=2.000000D+00 E=-5.314209D-01 Symmetry=bu - MO Center= -7.6D-16, 1.2D-14, 2.8D-26, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.302766 11 C s 41 -0.302766 12 C s - 48 -0.249165 15 C s 53 0.249165 16 C s - 45 0.170519 13 H s 46 -0.170519 14 H s - 57 -0.160626 17 H s 58 0.160626 18 H s - 12 0.154466 3 C s 17 -0.154466 4 C s - - Vector 19 Occ=2.000000D+00 E=-5.099374D-01 Symmetry=ag - MO Center= 1.1D-15, -3.5D-15, -3.6D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.201895 5 C px 28 -0.201895 6 C px - 13 0.184492 3 C px 18 -0.184492 4 C px - 36 0.180760 11 C s 41 0.180760 12 C s - 33 0.169279 9 H s 34 0.169279 10 H s - 22 0.166023 5 C s 27 0.166023 6 C s - - Vector 20 Occ=2.000000D+00 E=-4.575994D-01 Symmetry=ag - MO Center= -1.6D-16, -3.1D-15, -5.6D-33, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.212730 15 C px 54 -0.212730 16 C px - 38 0.184649 11 C py 43 -0.184649 12 C py - 57 0.179111 17 H s 58 0.179111 18 H s - 45 -0.153094 13 H s 46 -0.153094 14 H s - 14 0.141384 3 C py 19 -0.141384 4 C py - - Vector 21 Occ=2.000000D+00 E=-4.391973D-01 Symmetry=bu - MO Center= 1.2D-15, 3.6D-15, 4.1D-32, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.219233 11 C px 42 0.219233 12 C px - 50 0.210290 15 C py 55 0.210290 16 C py - 14 0.184960 3 C py 19 0.184960 4 C py - 59 -0.178127 19 H s 60 0.178127 20 H s - 45 -0.155495 13 H s 46 0.155495 14 H s - - Vector 22 Occ=2.000000D+00 E=-4.110182D-01 Symmetry=bu - MO Center= 9.1D-16, -3.2D-14, -5.7D-23, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.235309 1 C s 7 -0.235309 2 C s - 33 0.230466 9 H s 34 -0.230466 10 H s - 31 -0.226657 7 H s 32 0.226657 8 H s - 13 -0.222260 3 C px 18 -0.222260 4 C px - 24 -0.177972 5 C py 29 -0.177972 6 C py - - Vector 23 Occ=2.000000D+00 E=-3.976933D-01 Symmetry=bu - MO Center= -6.8D-15, 8.9D-14, 6.7D-23, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.251236 5 C px 28 0.251236 6 C px - 49 0.250512 15 C px 54 0.250512 16 C px - 3 -0.220827 1 C px 8 -0.220827 2 C px - 57 0.215415 17 H s 58 -0.215415 18 H s - 38 0.181487 11 C py 43 0.181487 12 C py - - Vector 24 Occ=2.000000D+00 E=-3.959385D-01 Symmetry=ag - MO Center= 2.5D-14, -8.1D-14, -8.2D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.338998 15 C py 55 -0.338998 16 C py - 59 -0.262595 19 H s 60 -0.262595 20 H s - 37 0.251492 11 C px 42 -0.251492 12 C px - 45 -0.145063 13 H s 46 -0.145063 14 H s - 24 0.136713 5 C py 29 -0.136713 6 C py - - Vector 25 Occ=2.000000D+00 E=-3.744296D-01 Symmetry=bu - MO Center= -2.9D-15, 5.1D-15, 8.7D-24, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.307586 3 C px 18 0.307586 4 C px - 31 0.252268 7 H s 32 -0.252268 8 H s - 24 -0.226087 5 C py 29 -0.226087 6 C py - 33 0.218183 9 H s 34 -0.218183 10 H s - 23 0.188063 5 C px 28 0.188063 6 C px - - Vector 26 Occ=2.000000D+00 E=-3.509366D-01 Symmetry=bu - MO Center= -2.6D-15, -2.1D-15, 2.8D-24, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.245677 15 C py 55 -0.245677 16 C py - 14 0.224345 3 C py 19 0.224345 4 C py - 37 -0.201678 11 C px 42 -0.201678 12 C px - 24 -0.193258 5 C py 29 -0.193258 6 C py - 38 0.187744 11 C py 43 0.187744 12 C py - - Vector 27 Occ=2.000000D+00 E=-3.470152D-01 Symmetry=ag - MO Center= 5.9D-16, 1.8D-14, -1.8D-16, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.295189 15 C px 54 -0.295189 16 C px - 57 0.268012 17 H s 58 0.268012 18 H s - 37 -0.208878 11 C px 42 0.208878 12 C px - 45 0.200233 13 H s 46 0.200233 14 H s - 31 -0.156471 7 H s 32 -0.156471 8 H s - - Vector 28 Occ=2.000000D+00 E=-3.244703D-01 Symmetry=au - MO Center= 2.5D-16, 1.4D-15, 3.8D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.337608 1 C pz 10 0.337608 2 C pz - 15 0.297979 3 C pz 20 0.297979 4 C pz - 25 0.297169 5 C pz 30 0.297169 6 C pz - 39 0.173947 11 C pz 44 0.173947 12 C pz - 51 0.092442 15 C pz 56 0.092442 16 C pz - - Vector 29 Occ=2.000000D+00 E=-3.110646D-01 Symmetry=bu - MO Center= -4.5D-16, -4.2D-15, 9.8D-25, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.259102 13 H s 46 -0.259102 14 H s - 4 0.241973 1 C py 9 0.241973 2 C py - 57 0.231030 17 H s 58 -0.231030 18 H s - 37 -0.217250 11 C px 42 -0.217250 12 C px - 59 -0.212334 19 H s 60 0.212334 20 H s - - Vector 30 Occ=2.000000D+00 E=-2.929834D-01 Symmetry=ag - MO Center= 2.3D-16, 1.1D-15, 1.7D-16, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.278184 3 C py 19 0.278184 4 C py - 4 0.268398 1 C py 9 -0.268398 2 C py - 38 0.248141 11 C py 43 -0.248141 12 C py - 33 -0.240411 9 H s 34 -0.240411 10 H s - 24 0.234450 5 C py 29 -0.234450 6 C py - - Vector 31 Occ=2.000000D+00 E=-2.874967D-01 Symmetry=ag - MO Center= -2.3D-16, -4.8D-16, 2.8D-18, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.295855 1 C px 8 -0.295855 2 C px - 23 0.280599 5 C px 28 -0.280599 6 C px - 31 -0.258071 7 H s 32 -0.258071 8 H s - 13 -0.222116 3 C px 18 0.222116 4 C px - 45 -0.182739 13 H s 46 -0.182739 14 H s - - Vector 32 Occ=2.000000D+00 E=-2.634558D-01 Symmetry=bg - MO Center= -5.6D-16, -1.4D-14, 2.8D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.376480 11 C pz 44 0.376480 12 C pz - 5 0.348964 1 C pz 10 -0.348964 2 C pz - 51 -0.271399 15 C pz 56 0.271399 16 C pz - 15 0.131647 3 C pz 20 -0.131647 4 C pz - 25 -0.132107 5 C pz 30 0.132107 6 C pz - - Vector 33 Occ=2.000000D+00 E=-2.123364D-01 Symmetry=au - MO Center= -4.0D-15, 1.8D-14, -2.6D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.417961 15 C pz 56 0.417961 16 C pz - 39 0.413781 11 C pz 44 0.413781 12 C pz - 15 -0.179205 3 C pz 20 -0.179205 4 C pz - 25 -0.176633 5 C pz 30 -0.176633 6 C pz - - Vector 34 Occ=2.000000D+00 E=-1.951683D-01 Symmetry=bg - MO Center= 4.8D-15, -3.5D-16, 1.7D-19, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.463626 3 C pz 20 -0.463626 4 C pz - 25 0.457537 5 C pz 30 -0.457537 6 C pz - - Vector 35 Occ=2.000000D+00 E=-1.529966D-01 Symmetry=bg - MO Center= -4.2D-17, -4.2D-15, 3.4D-18, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.397372 15 C pz 56 -0.397372 16 C pz - 5 0.387554 1 C pz 10 -0.387554 2 C pz - 25 -0.230744 5 C pz 30 0.230744 6 C pz - 39 0.223675 11 C pz 44 -0.223675 12 C pz - 15 0.215068 3 C pz 20 -0.215068 4 C pz - - Vector 36 Occ=0.000000D+00 E= 3.750915D-02 Symmetry=au - MO Center= 6.7D-17, 5.2D-15, -2.7D-17, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.449614 15 C pz 56 -0.449614 16 C pz - 5 0.442670 1 C pz 10 0.442670 2 C pz - 25 -0.277553 5 C pz 30 -0.277553 6 C pz - 39 0.256133 11 C pz 44 0.256133 12 C pz - 15 -0.232265 3 C pz 20 -0.232265 4 C pz - - Vector 37 Occ=0.000000D+00 E= 9.011730D-02 Symmetry=au - MO Center= -3.3D-16, 1.1D-16, 1.1D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.582692 3 C pz 20 0.582692 4 C pz - 25 -0.553237 5 C pz 30 -0.553237 6 C pz - 5 -0.031922 1 C pz 10 -0.031922 2 C pz - - Vector 38 Occ=0.000000D+00 E= 1.107279D-01 Symmetry=bg - MO Center= 1.2D-15, -3.4D-15, -5.3D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.522167 11 C pz 44 -0.522167 12 C pz - 51 -0.523103 15 C pz 56 0.523103 16 C pz - 15 0.240693 3 C pz 20 -0.240693 4 C pz - 25 -0.232246 5 C pz 30 0.232246 6 C pz - - Vector 39 Occ=0.000000D+00 E= 1.822016D-01 Symmetry=au - MO Center= -4.1D-16, -3.6D-15, -2.5D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.529134 11 C pz 44 -0.529134 12 C pz - 5 0.497218 1 C pz 10 0.497218 2 C pz - 51 0.379694 15 C pz 56 0.379694 16 C pz - 25 -0.199198 5 C pz 30 -0.199198 6 C pz - 15 -0.166739 3 C pz 20 -0.166739 4 C pz - - Vector 40 Occ=0.000000D+00 E= 2.723015D-01 Symmetry=bg - MO Center= -8.6D-16, 9.2D-16, -2.1D-18, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.543477 1 C pz 10 -0.543477 2 C pz - 25 0.466878 5 C pz 30 -0.466878 6 C pz - 15 -0.464184 3 C pz 20 0.464184 4 C pz - 39 0.287732 11 C pz 44 -0.287732 12 C pz - 51 -0.156154 15 C pz 56 0.156154 16 C pz - - Vector 41 Occ=0.000000D+00 E= 3.324846D-01 Symmetry=ag - MO Center= -2.7D-15, -4.4D-15, 2.4D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.423791 9 H s 34 -0.423791 10 H s - 31 -0.413780 7 H s 32 -0.413780 8 H s - 2 0.401566 1 C s 7 0.401566 2 C s - 59 -0.358542 19 H s 60 -0.358542 20 H s - 38 -0.338104 11 C py 43 0.338104 12 C py - - Vector 42 Occ=0.000000D+00 E= 3.406448D-01 Symmetry=bu - MO Center= 3.1D-15, -5.0D-15, 1.1D-18, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.433826 13 H s 46 -0.433826 14 H s - 13 0.355437 3 C px 18 0.355437 4 C px - 37 0.344559 11 C px 42 0.344559 12 C px - 31 -0.321888 7 H s 32 0.321888 8 H s - 57 -0.323132 17 H s 58 0.323132 18 H s - - Vector 43 Occ=0.000000D+00 E= 3.795217D-01 Symmetry=bu - MO Center= -1.7D-15, 9.9D-16, -2.2D-19, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.546122 11 C s 41 -0.546122 12 C s - 4 0.461528 1 C py 9 0.461528 2 C py - 33 0.405566 9 H s 34 -0.405566 10 H s - 59 0.351694 19 H s 60 -0.351694 20 H s - 2 0.338383 1 C s 7 -0.338383 2 C s - - Vector 44 Occ=0.000000D+00 E= 3.812896D-01 Symmetry=ag - MO Center= 1.3D-15, 8.3D-15, -3.5D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.579606 13 H s 46 0.579606 14 H s - 12 0.393532 3 C s 17 0.393532 4 C s - 57 -0.391438 17 H s 58 -0.391438 18 H s - 36 -0.382166 11 C s 41 -0.382166 12 C s - 37 0.338368 11 C px 42 -0.338368 12 C px - - Vector 45 Occ=0.000000D+00 E= 4.103423D-01 Symmetry=ag - MO Center= 3.0D-13, -8.9D-13, 3.6D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.647346 15 C s 53 0.647346 16 C s - 22 0.620081 5 C s 27 0.620081 6 C s - 57 -0.513316 17 H s 58 -0.513316 18 H s - 12 -0.443647 3 C s 17 -0.443647 4 C s - 59 -0.320789 19 H s 60 -0.320789 20 H s - - Vector 46 Occ=0.000000D+00 E= 4.112340D-01 Symmetry=bu - MO Center= -3.0D-13, 8.9D-13, -4.4D-19, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.613160 5 C s 27 -0.613160 6 C s - 48 0.539734 15 C s 53 -0.539734 16 C s - 2 0.476221 1 C s 7 -0.476221 2 C s - 57 -0.447812 17 H s 58 0.447812 18 H s - 12 -0.440665 3 C s 17 0.440665 4 C s - - Vector 47 Occ=0.000000D+00 E= 4.258027D-01 Symmetry=bu - MO Center= 4.8D-15, 1.3D-14, -7.9D-20, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.603109 7 H s 32 -0.603109 8 H s - 36 -0.446799 11 C s 41 0.446799 12 C s - 45 0.437140 13 H s 46 -0.437140 14 H s - 12 -0.368676 3 C s 17 0.368676 4 C s - 59 0.337701 19 H s 60 -0.337701 20 H s - - Vector 48 Occ=0.000000D+00 E= 4.393598D-01 Symmetry=ag - MO Center= -7.1D-15, -3.2D-15, 4.4D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.782302 1 C s 7 0.782302 2 C s - 36 -0.556789 11 C s 41 -0.556789 12 C s - 12 -0.499654 3 C s 17 -0.499654 4 C s - 22 -0.411571 5 C s 27 -0.411571 6 C s - 48 0.409894 15 C s 53 0.409894 16 C s - - Vector 49 Occ=0.000000D+00 E= 4.537209D-01 Symmetry=bu - MO Center= -7.5D-15, 9.6D-15, 5.7D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.706725 15 C s 53 -0.706725 16 C s - 57 -0.525561 17 H s 58 0.525561 18 H s - 33 0.477111 9 H s 34 -0.477111 10 H s - 36 -0.428993 11 C s 41 0.428993 12 C s - 22 -0.407164 5 C s 27 0.407164 6 C s - - Vector 50 Occ=0.000000D+00 E= 4.783352D-01 Symmetry=ag - MO Center= 6.9D-15, -1.3D-14, -8.4D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.706221 3 C s 17 0.706221 4 C s - 22 -0.619399 5 C s 27 -0.619399 6 C s - 59 -0.475184 19 H s 60 -0.475184 20 H s - 48 0.415039 15 C s 53 0.415039 16 C s - 50 -0.382619 15 C py 55 0.382619 16 C py - - Vector 51 Occ=0.000000D+00 E= 5.255622D-01 Symmetry=ag - MO Center= 1.0D-15, -8.1D-15, 1.8D-17, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.601872 1 C py 9 -0.601872 2 C py - 36 -0.491669 11 C s 41 -0.491669 12 C s - 13 -0.452502 3 C px 18 0.452502 4 C px - 2 -0.448702 1 C s 7 -0.448702 2 C s - 49 -0.342028 15 C px 54 0.342028 16 C px - - Vector 52 Occ=0.000000D+00 E= 5.463504D-01 Symmetry=bu - MO Center= -2.9D-15, 4.5D-16, 2.0D-19, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.647800 3 C s 17 -0.647800 4 C s - 3 -0.560730 1 C px 8 -0.560730 2 C px - 50 0.483440 15 C py 55 0.483440 16 C py - 24 -0.478220 5 C py 29 -0.478220 6 C py - 59 0.356006 19 H s 60 -0.356006 20 H s - - Vector 53 Occ=0.000000D+00 E= 5.764361D-01 Symmetry=ag - MO Center= -3.4D-15, -4.2D-15, -1.9D-17, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.537124 3 C px 18 -0.537124 4 C px - 23 -0.522141 5 C px 28 0.522141 6 C px - 33 0.519103 9 H s 34 0.519103 10 H s - 31 -0.448310 7 H s 32 -0.448310 8 H s - 24 0.400193 5 C py 29 -0.400193 6 C py - - Vector 54 Occ=0.000000D+00 E= 5.984382D-01 Symmetry=bu - MO Center= 2.7D-15, 3.4D-15, -3.7D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.723029 3 C py 19 0.723029 4 C py - 22 0.599921 5 C s 27 -0.599921 6 C s - 36 -0.415409 11 C s 41 0.415409 12 C s - 2 -0.405910 1 C s 7 0.405910 2 C s - 24 0.394225 5 C py 29 0.394225 6 C py - - Vector 55 Occ=0.000000D+00 E= 6.248974D-01 Symmetry=bu - MO Center= 1.7D-15, 6.3D-15, -1.5D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.608534 1 C s 7 -0.608534 2 C s - 49 -0.528890 15 C px 54 -0.528890 16 C px - 38 0.480659 11 C py 43 0.480659 12 C py - 23 -0.365995 5 C px 28 -0.365995 6 C px - 57 0.363288 17 H s 58 -0.363288 18 H s - - Vector 56 Occ=0.000000D+00 E= 6.398338D-01 Symmetry=ag - MO Center= 1.2D-15, -1.8D-14, -2.4D-17, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.549268 11 C px 42 -0.549268 12 C px - 50 -0.534300 15 C py 55 0.534300 16 C py - 14 0.383479 3 C py 19 -0.383479 4 C py - 4 -0.364575 1 C py 9 0.364575 2 C py - 59 -0.330751 19 H s 60 -0.330751 20 H s - - Vector 57 Occ=0.000000D+00 E= 6.828367D-01 Symmetry=ag - MO Center= 1.9D-15, 3.2D-14, 1.7D-18, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.663092 11 C py 43 -0.663092 12 C py - 49 -0.580411 15 C px 54 0.580411 16 C px - 24 -0.449232 5 C py 29 0.449232 6 C py - 14 -0.392088 3 C py 19 0.392088 4 C py - 4 -0.381671 1 C py 9 0.381671 2 C py - - Vector 58 Occ=0.000000D+00 E= 7.173572D-01 Symmetry=bu - MO Center= -1.5D-15, -2.3D-14, 1.1D-20, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.608023 11 C px 42 0.608023 12 C px - 48 -0.538018 15 C s 50 -0.540483 15 C py - 53 0.538018 16 C s 55 -0.540483 16 C py - 36 0.466540 11 C s 38 -0.464871 11 C py - 41 -0.466540 12 C s 43 -0.464871 12 C py - - Vector 59 Occ=0.000000D+00 E= 7.790413D-01 Symmetry=ag - MO Center= -4.4D-16, 1.7D-15, 9.3D-19, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.702431 1 C px 8 -0.702431 2 C px - 14 -0.534058 3 C py 19 0.534058 4 C py - 23 -0.435986 5 C px 28 0.435986 6 C px - 37 0.429836 11 C px 42 -0.429836 12 C px - 24 -0.411036 5 C py 29 0.411036 6 C py - - Vector 60 Occ=0.000000D+00 E= 7.942618D-01 Symmetry=bu - MO Center= 4.2D-16, 3.2D-15, -2.0D-22, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657694 1 C py 9 0.657694 2 C py - 13 -0.568326 3 C px 18 -0.568326 4 C px - 23 0.496519 5 C px 28 0.496519 6 C px - 22 -0.413798 5 C s 27 0.413798 6 C s - 24 -0.395895 5 C py 29 -0.395895 6 C py - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 2631.731379210398 -0.000000000000 0.000000000000 - -0.000000000000 390.819001468288 0.000000000000 - 0.000000000000 0.000000000000 3022.550380678686 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -37.347176 -141.071524 -141.071524 244.795872 - 2 1 1 0 0.066522 2.848775 2.848775 -5.631027 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -37.714761 -767.339030 -767.339030 1496.963300 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -43.587344 -21.793672 -21.793672 0.000000 - - - Task times cpu: 3.5s wall: 3.7s - - - NWChem Input Module - ------------------- - - - NWChem Property Module - ---------------------- - - - Divinylbenzene in STO-3G basis set - - - NWChem DFT Module - ----------------- - - - Divinylbenzene in STO-3G basis set - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C sto-3g 3 5 2s1p - H sto-3g 1 1 1s - - - Symmetry analysis of basis - -------------------------- - - ag 25 - au 5 - bg 5 - bu 25 - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 20 - No. of electrons : 70 - Alpha electrons : 35 - Beta electrons : 35 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 120 - This is a Direct SCF calculation. - AO basis - number of functions: 60 - number of shells: 40 - Convergence on energy requested: 1.00D-07 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 70 13.0 590 - H 0.35 60 13.0 590 - Grid pruning is: on - Number of quadrature shells: 650 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 120 iters 120 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - - - Loading old vectors from job with title : - -Divinylbenzene in STO-3G basis set - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 ag 2 au 3 bg 4 bu - - Orbital symmetries: - - 1 bu 2 ag 3 bu 4 ag 5 ag - 6 bu 7 bu 8 ag 9 bu 10 ag - 11 ag 12 bu 13 ag 14 bu 15 bu - 16 ag 17 ag 18 bu 19 ag 20 ag - 21 bu 22 bu 23 bu 24 ag 25 bu - 26 bu 27 ag 28 au 29 bu 30 ag - 31 ag 32 bg 33 au 34 bg 35 bg - 36 au 37 au 38 bg 39 au 40 bg - 41 ag 42 bu 43 bu 44 ag 45 ag - - Time after variat. SCF: 3.8 - Time prior to 1st pass: 3.8 - - Grid_pts file = ./dvb.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 36 Max. recs in file = 2708480 - - Grid integrated density: 69.999985820918 - Requested integration accuracy: 0.10E-06 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.66 12661300 - Stack Space remaining (MW): 13.11 13106284 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -382.3082410796 -8.28D+02 2.51D-06 4.81D-09 4.4 - Grid integrated density: 69.999985820953 - Requested integration accuracy: 0.10E-06 - d= 0,ls=0.0,diis 2 -382.3082410784 1.18D-09 1.64D-06 1.24D-08 4.8 - - - Total DFT energy = -382.308241078404 - One electron energy = -1400.644981599696 - Coulomb energy = 630.242633700093 - Exchange-Corr. energy = -57.842905346248 - Nuclear repulsion energy = 445.937012167446 - - Numeric. integr. density = 69.999985820953 - - Total iterative time = 1.1s - - - - Occupations of the irreducible representations - ---------------------------------------------- - - irrep alpha beta - -------- -------- -------- - ag 15.0 15.0 - au 2.0 2.0 - bg 3.0 3.0 - bu 15.0 15.0 - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.002023D+01 Symmetry=bu - MO Center= -5.3D-13, -3.2D-12, 1.2D-33, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.699302 1 C s 6 -0.699302 2 C s - 2 0.031561 1 C s 7 -0.031561 2 C s - 35 0.027009 11 C s 40 -0.027009 12 C s - - Vector 2 Occ=2.000000D+00 E=-1.002018D+01 Symmetry=ag - MO Center= 5.4D-13, 3.2D-12, 2.2D-23, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.699298 1 C s 6 0.699298 2 C s - 2 0.031353 1 C s 7 0.031353 2 C s - 35 -0.027373 11 C s 40 -0.027373 12 C s - - Vector 3 Occ=2.000000D+00 E=-1.000794D+01 Symmetry=bu - MO Center= 6.1D-10, 3.3D-09, -1.9D-28, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.699780 11 C s 40 -0.699780 12 C s - 36 0.030780 11 C s 41 -0.030780 12 C s - 1 -0.027467 1 C s 6 0.027467 2 C s - - Vector 4 Occ=2.000000D+00 E=-1.000794D+01 Symmetry=ag - MO Center= -6.1D-10, -3.3D-09, 6.8D-19, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.699695 11 C s 40 0.699695 12 C s - 36 0.030762 11 C s 41 0.030762 12 C s - 1 0.027699 1 C s 6 0.027699 2 C s - - Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag - MO Center= -1.3D-09, 4.1D-10, -8.7D-19, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.542930 5 C s 26 0.542930 6 C s - 11 -0.441824 3 C s 16 -0.441824 4 C s - 22 0.028039 5 C s 27 0.028039 6 C s - - Vector 6 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=bu - MO Center= 1.3D-09, -4.0D-10, 9.0D-28, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.551779 5 C s 26 -0.551779 6 C s - 11 -0.429634 3 C s 16 0.429634 4 C s - 1 -0.028726 1 C s 6 0.028726 2 C s - 22 0.028520 5 C s 27 -0.028520 6 C s - - Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu - MO Center= 6.0D-12, -3.7D-12, 6.1D-32, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.552761 3 C s 16 -0.552761 4 C s - 21 0.430935 5 C s 26 -0.430935 6 C s - - Vector 8 Occ=2.000000D+00 E=-1.000610D+01 Symmetry=ag - MO Center= -6.9D-12, -9.6D-13, 2.9D-34, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.543041 3 C s 16 0.543041 4 C s - 21 0.442061 5 C s 26 0.442061 6 C s - 1 0.029487 1 C s 6 0.029487 2 C s - - Vector 9 Occ=2.000000D+00 E=-9.992165D+00 Symmetry=bu - MO Center= 1.8D-16, -5.3D-16, -4.9D-32, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.700479 15 C s 52 -0.700479 16 C s - 48 0.030860 15 C s 53 -0.030860 16 C s - - Vector 10 Occ=2.000000D+00 E=-9.992165D+00 Symmetry=ag - MO Center= -1.1D-15, 1.0D-15, -1.5D-34, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.700478 15 C s 52 0.700478 16 C s - 48 0.030860 15 C s 53 0.030860 16 C s - - Vector 11 Occ=2.000000D+00 E=-8.094668D-01 Symmetry=ag - MO Center= -6.6D-15, 5.2D-15, -4.8D-16, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.274700 1 C s 7 0.274700 2 C s - 12 0.247020 3 C s 17 0.247020 4 C s - 22 0.246686 5 C s 27 0.246686 6 C s - 36 0.127811 11 C s 41 0.127811 12 C s - 1 -0.107859 1 C s 6 -0.107859 2 C s - - Vector 12 Occ=2.000000D+00 E=-7.539367D-01 Symmetry=bu - MO Center= -1.2D-15, -2.1D-14, 1.1D-26, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.297176 11 C s 41 0.297176 12 C s - 2 0.273780 1 C s 7 -0.273780 2 C s - 48 -0.209315 15 C s 53 0.209315 16 C s - 35 0.113819 11 C s 40 -0.113819 12 C s - 22 -0.112546 5 C s 27 0.112546 6 C s - - Vector 13 Occ=2.000000D+00 E=-7.178645D-01 Symmetry=ag - MO Center= -3.2D-14, 4.0D-14, 4.0D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.314819 11 C s 41 0.314819 12 C s - 48 0.309764 15 C s 53 0.309764 16 C s - 12 -0.121460 3 C s 17 -0.121460 4 C s - 35 -0.119239 11 C s 40 -0.119239 12 C s - 47 -0.117463 15 C s 52 -0.117463 16 C s - - Vector 14 Occ=2.000000D+00 E=-6.999240D-01 Symmetry=bu - MO Center= 4.0D-14, 1.7D-14, -2.3D-29, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.357139 3 C s 17 -0.357139 4 C s - 22 0.323897 5 C s 27 -0.323897 6 C s - 11 -0.132325 3 C s 16 0.132325 4 C s - 3 0.124984 1 C px 8 0.124984 2 C px - 21 -0.120091 5 C s 26 0.120091 6 C s - - Vector 15 Occ=2.000000D+00 E=-6.673158D-01 Symmetry=bu - MO Center= 6.6D-16, -4.1D-14, 4.3D-27, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.299501 15 C s 53 -0.299501 16 C s - 2 0.274069 1 C s 7 -0.274069 2 C s - 22 -0.202292 5 C s 27 0.202292 6 C s - 36 0.136841 11 C s 41 -0.136841 12 C s - 38 -0.129055 11 C py 43 -0.129055 12 C py - - Vector 16 Occ=2.000000D+00 E=-5.885104D-01 Symmetry=ag - MO Center= 1.7D-15, 7.6D-15, 9.8D-18, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.241410 15 C s 53 0.241410 16 C s - 22 0.233811 5 C s 27 0.233811 6 C s - 2 -0.206377 1 C s 7 -0.206377 2 C s - 14 -0.160007 3 C py 19 0.160007 4 C py - 36 -0.159613 11 C s 41 -0.159613 12 C s - - Vector 17 Occ=2.000000D+00 E=-5.591522D-01 Symmetry=ag - MO Center= 1.3D-15, 1.2D-15, 1.9D-17, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.326032 3 C s 17 0.326032 4 C s - 3 0.184863 1 C px 8 -0.184863 2 C px - 22 -0.170748 5 C s 24 0.170440 5 C py - 27 -0.170748 6 C s 29 -0.170440 6 C py - 31 0.169237 7 H s 32 0.169237 8 H s - - Vector 18 Occ=2.000000D+00 E=-5.314225D-01 Symmetry=bu - MO Center= 1.1D-15, -9.3D-15, -1.5D-25, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.302765 11 C s 41 -0.302765 12 C s - 48 -0.249169 15 C s 53 0.249169 16 C s - 45 0.170519 13 H s 46 -0.170519 14 H s - 57 -0.160625 17 H s 58 0.160625 18 H s - 12 0.154466 3 C s 17 -0.154466 4 C s - - Vector 19 Occ=2.000000D+00 E=-5.099380D-01 Symmetry=ag - MO Center= 4.5D-16, -3.6D-16, -5.9D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.201892 5 C px 28 -0.201892 6 C px - 13 0.184492 3 C px 18 -0.184492 4 C px - 36 0.180760 11 C s 41 0.180760 12 C s - 33 0.169278 9 H s 34 0.169278 10 H s - 22 0.166026 5 C s 27 0.166026 6 C s - - Vector 20 Occ=2.000000D+00 E=-4.576012D-01 Symmetry=ag - MO Center= 4.1D-15, 2.9D-14, 3.4D-17, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.212726 15 C px 54 -0.212726 16 C px - 38 0.184650 11 C py 43 -0.184650 12 C py - 57 0.179107 17 H s 58 0.179107 18 H s - 45 -0.153095 13 H s 46 -0.153095 14 H s - 14 0.141384 3 C py 19 -0.141384 4 C py - - Vector 21 Occ=2.000000D+00 E=-4.391989D-01 Symmetry=bu - MO Center= -3.7D-15, -3.4D-14, 6.1D-23, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.219236 11 C px 42 0.219236 12 C px - 50 0.210289 15 C py 55 0.210289 16 C py - 14 0.184961 3 C py 19 0.184961 4 C py - 59 -0.178125 19 H s 60 0.178125 20 H s - 45 -0.155497 13 H s 46 0.155497 14 H s - - Vector 22 Occ=2.000000D+00 E=-4.110192D-01 Symmetry=bu - MO Center= -2.7D-15, -3.3D-15, 1.9D-23, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.235304 1 C s 7 -0.235304 2 C s - 33 0.230451 9 H s 34 -0.230451 10 H s - 31 -0.226662 7 H s 32 0.226662 8 H s - 13 -0.222271 3 C px 18 -0.222271 4 C px - 24 -0.177966 5 C py 29 -0.177966 6 C py - - Vector 23 Occ=2.000000D+00 E=-3.976931D-01 Symmetry=bu - MO Center= 2.7D-15, -1.5D-14, 4.2D-32, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.251234 5 C px 28 0.251234 6 C px - 49 0.250512 15 C px 54 0.250512 16 C px - 3 -0.220814 1 C px 8 -0.220814 2 C px - 57 0.215415 17 H s 58 -0.215415 18 H s - 38 0.181486 11 C py 43 0.181486 12 C py - - Vector 24 Occ=2.000000D+00 E=-3.959401D-01 Symmetry=ag - MO Center= 7.2D-15, 2.1D-14, 1.0D-17, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.338996 15 C py 55 -0.338996 16 C py - 59 -0.262591 19 H s 60 -0.262591 20 H s - 37 0.251499 11 C px 42 -0.251499 12 C px - 45 -0.145068 13 H s 46 -0.145068 14 H s - 24 0.136710 5 C py 29 -0.136710 6 C py - - Vector 25 Occ=2.000000D+00 E=-3.744310D-01 Symmetry=bu - MO Center= -1.0D-14, 1.9D-15, -6.5D-31, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.307580 3 C px 18 0.307580 4 C px - 31 0.252258 7 H s 32 -0.252258 8 H s - 24 -0.226088 5 C py 29 -0.226088 6 C py - 33 0.218196 9 H s 34 -0.218196 10 H s - 23 0.188076 5 C px 28 0.188076 6 C px - - Vector 26 Occ=2.000000D+00 E=-3.509386D-01 Symmetry=bu - MO Center= -2.4D-15, 1.1D-15, 4.8D-32, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.245674 15 C py 55 -0.245674 16 C py - 14 0.224351 3 C py 19 0.224351 4 C py - 37 -0.201679 11 C px 42 -0.201679 12 C px - 24 -0.193262 5 C py 29 -0.193262 6 C py - 38 0.187739 11 C py 43 0.187739 12 C py - - Vector 27 Occ=2.000000D+00 E=-3.470166D-01 Symmetry=ag - MO Center= -1.6D-17, 8.5D-16, 4.6D-32, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.295192 15 C px 54 -0.295192 16 C px - 57 0.268014 17 H s 58 0.268014 18 H s - 37 -0.208870 11 C px 42 0.208870 12 C px - 45 0.200226 13 H s 46 0.200226 14 H s - 31 -0.156468 7 H s 32 -0.156468 8 H s - - Vector 28 Occ=2.000000D+00 E=-3.244710D-01 Symmetry=au - MO Center= 7.9D-15, -6.7D-15, 4.0D-16, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.337605 1 C pz 10 0.337605 2 C pz - 15 0.297981 3 C pz 20 0.297981 4 C pz - 25 0.297166 5 C pz 30 0.297166 6 C pz - 39 0.173952 11 C pz 44 0.173952 12 C pz - 51 0.092445 15 C pz 56 0.092445 16 C pz - - Vector 29 Occ=2.000000D+00 E=-3.110655D-01 Symmetry=bu - MO Center= -4.2D-16, -6.5D-15, -9.2D-25, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.259096 13 H s 46 -0.259096 14 H s - 4 0.241973 1 C py 9 0.241973 2 C py - 57 0.231031 17 H s 58 -0.231031 18 H s - 37 -0.217246 11 C px 42 -0.217246 12 C px - 59 -0.212337 19 H s 60 0.212337 20 H s - - Vector 30 Occ=2.000000D+00 E=-2.929848D-01 Symmetry=ag - MO Center= 3.7D-16, 3.8D-15, 3.9D-17, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.278190 3 C py 19 0.278190 4 C py - 4 0.268405 1 C py 9 -0.268405 2 C py - 38 0.248153 11 C py 43 -0.248153 12 C py - 33 -0.240396 9 H s 34 -0.240396 10 H s - 24 0.234459 5 C py 29 -0.234459 6 C py - - Vector 31 Occ=2.000000D+00 E=-2.874971D-01 Symmetry=ag - MO Center= -5.4D-16, 1.6D-15, 4.6D-17, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.295870 1 C px 8 -0.295870 2 C px - 23 0.280610 5 C px 28 -0.280610 6 C px - 31 -0.258072 7 H s 32 -0.258072 8 H s - 13 -0.222130 3 C px 18 0.222130 4 C px - 45 -0.182729 13 H s 46 -0.182729 14 H s - - Vector 32 Occ=2.000000D+00 E=-2.634578D-01 Symmetry=bg - MO Center= 5.5D-16, -5.4D-15, -2.8D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.376488 11 C pz 44 0.376488 12 C pz - 5 0.348955 1 C pz 10 -0.348955 2 C pz - 51 -0.271403 15 C pz 56 0.271403 16 C pz - 15 0.131650 3 C pz 20 -0.131650 4 C pz - 25 -0.132098 5 C pz 30 0.132098 6 C pz - - Vector 33 Occ=2.000000D+00 E=-2.123397D-01 Symmetry=au - MO Center= -6.0D-15, 1.5D-14, -3.5D-16, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.417956 15 C pz 56 0.417956 16 C pz - 39 0.413783 11 C pz 44 0.413783 12 C pz - 15 -0.179209 3 C pz 20 -0.179209 4 C pz - 25 -0.176634 5 C pz 30 -0.176634 6 C pz - - Vector 34 Occ=2.000000D+00 E=-1.951698D-01 Symmetry=bg - MO Center= -2.0D-15, 9.5D-16, 3.3D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.463634 3 C pz 20 -0.463634 4 C pz - 25 0.457528 5 C pz 30 -0.457528 6 C pz - - Vector 35 Occ=2.000000D+00 E=-1.529974D-01 Symmetry=bg - MO Center= -2.7D-16, -2.9D-15, -7.2D-18, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.397364 15 C pz 56 -0.397364 16 C pz - 5 0.387559 1 C pz 10 -0.387559 2 C pz - 25 -0.230763 5 C pz 30 0.230763 6 C pz - 39 0.223671 11 C pz 44 -0.223671 12 C pz - 15 0.215057 3 C pz 20 -0.215057 4 C pz - - Vector 36 Occ=0.000000D+00 E= 3.750859D-02 Symmetry=au - MO Center= -3.2D-17, -2.2D-15, 5.0D-19, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.449621 15 C pz 56 -0.449621 16 C pz - 5 0.442664 1 C pz 10 0.442664 2 C pz - 25 -0.277536 5 C pz 30 -0.277536 6 C pz - 39 0.256140 11 C pz 44 0.256140 12 C pz - 15 -0.232275 3 C pz 20 -0.232275 4 C pz - - Vector 37 Occ=0.000000D+00 E= 9.011567D-02 Symmetry=au - MO Center= 1.4D-16, -1.8D-16, -5.4D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.582686 3 C pz 20 0.582686 4 C pz - 25 -0.553244 5 C pz 30 -0.553244 6 C pz - 5 -0.031918 1 C pz 10 -0.031918 2 C pz - - Vector 38 Occ=0.000000D+00 E= 1.107246D-01 Symmetry=bg - MO Center= 1.1D-15, -3.6D-15, -3.4D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.522166 11 C pz 44 -0.522166 12 C pz - 51 -0.523108 15 C pz 56 0.523108 16 C pz - 15 0.240688 3 C pz 20 -0.240688 4 C pz - 25 -0.232244 5 C pz 30 0.232244 6 C pz - - Vector 39 Occ=0.000000D+00 E= 1.821995D-01 Symmetry=au - MO Center= 3.6D-16, 5.9D-15, -2.6D-17, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.529127 11 C pz 44 -0.529127 12 C pz - 5 0.497225 1 C pz 10 0.497225 2 C pz - 51 0.379690 15 C pz 56 0.379690 16 C pz - 25 -0.199207 5 C pz 30 -0.199207 6 C pz - 15 -0.166738 3 C pz 20 -0.166738 4 C pz - - Vector 40 Occ=0.000000D+00 E= 2.723008D-01 Symmetry=bg - MO Center= -1.8D-15, -2.2D-15, -2.2D-19, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.543479 1 C pz 10 -0.543479 2 C pz - 25 0.466880 5 C pz 30 -0.466880 6 C pz - 15 -0.464183 3 C pz 20 0.464183 4 C pz - 39 0.287727 11 C pz 44 -0.287727 12 C pz - 51 -0.156151 15 C pz 56 0.156151 16 C pz - - Vector 41 Occ=0.000000D+00 E= 3.324831D-01 Symmetry=ag - MO Center= 1.6D-15, 1.3D-15, -8.4D-17, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.423783 9 H s 34 -0.423783 10 H s - 31 -0.413784 7 H s 32 -0.413784 8 H s - 2 0.401572 1 C s 7 0.401572 2 C s - 59 -0.358539 19 H s 60 -0.358539 20 H s - 38 -0.338107 11 C py 43 0.338107 12 C py - - Vector 42 Occ=0.000000D+00 E= 3.406431D-01 Symmetry=bu - MO Center= -2.8D-15, -6.2D-15, -2.8D-19, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.433831 13 H s 46 -0.433831 14 H s - 13 0.355438 3 C px 18 0.355438 4 C px - 37 0.344564 11 C px 42 0.344564 12 C px - 31 -0.321891 7 H s 32 0.321891 8 H s - 57 -0.323128 17 H s 58 0.323128 18 H s - - Vector 43 Occ=0.000000D+00 E= 3.795208D-01 Symmetry=bu - MO Center= -2.2D-14, 1.4D-14, 3.1D-18, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.546139 11 C s 41 -0.546139 12 C s - 4 0.461532 1 C py 9 0.461532 2 C py - 33 0.405551 9 H s 34 -0.405551 10 H s - 59 0.351678 19 H s 60 -0.351678 20 H s - 2 0.338398 1 C s 7 -0.338398 2 C s - - Vector 44 Occ=0.000000D+00 E= 3.812879D-01 Symmetry=ag - MO Center= 2.4D-14, -9.7D-15, -5.6D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.579617 13 H s 46 0.579617 14 H s - 12 0.393543 3 C s 17 0.393543 4 C s - 57 -0.391422 17 H s 58 -0.391422 18 H s - 36 -0.382181 11 C s 41 -0.382181 12 C s - 37 0.338374 11 C px 42 -0.338374 12 C px - - Vector 45 Occ=0.000000D+00 E= 4.103421D-01 Symmetry=ag - MO Center= -1.3D-15, 3.3D-15, 3.5D-17, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.647355 15 C s 53 0.647355 16 C s - 22 0.620085 5 C s 27 0.620085 6 C s - 57 -0.513327 17 H s 58 -0.513327 18 H s - 12 -0.443641 3 C s 17 -0.443641 4 C s - 59 -0.320785 19 H s 60 -0.320785 20 H s - - Vector 46 Occ=0.000000D+00 E= 4.112339D-01 Symmetry=bu - MO Center= -2.7D-15, 3.9D-15, 2.3D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.613159 5 C s 27 -0.613159 6 C s - 48 0.539742 15 C s 53 -0.539742 16 C s - 2 0.476210 1 C s 7 -0.476210 2 C s - 57 -0.447810 17 H s 58 0.447810 18 H s - 12 -0.440665 3 C s 17 0.440665 4 C s - - Vector 47 Occ=0.000000D+00 E= 4.258005D-01 Symmetry=bu - MO Center= 1.2D-15, 9.6D-15, -2.6D-19, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.603117 7 H s 32 -0.603117 8 H s - 36 -0.446797 11 C s 41 0.446797 12 C s - 45 0.437145 13 H s 46 -0.437145 14 H s - 12 -0.368679 3 C s 17 0.368679 4 C s - 59 0.337691 19 H s 60 -0.337691 20 H s - - Vector 48 Occ=0.000000D+00 E= 4.393589D-01 Symmetry=ag - MO Center= 2.6D-16, -5.1D-14, 8.0D-17, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.782306 1 C s 7 0.782306 2 C s - 36 -0.556803 11 C s 41 -0.556803 12 C s - 12 -0.499671 3 C s 17 -0.499671 4 C s - 22 -0.411554 5 C s 27 -0.411554 6 C s - 48 0.409877 15 C s 53 0.409877 16 C s - - Vector 49 Occ=0.000000D+00 E= 4.537206D-01 Symmetry=bu - MO Center= 5.1D-15, 3.6D-14, 7.1D-18, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.706731 15 C s 53 -0.706731 16 C s - 57 -0.525560 17 H s 58 0.525560 18 H s - 33 0.477108 9 H s 34 -0.477108 10 H s - 36 -0.428983 11 C s 41 0.428983 12 C s - 22 -0.407154 5 C s 27 0.407154 6 C s - - Vector 50 Occ=0.000000D+00 E= 4.783347D-01 Symmetry=ag - MO Center= -4.6D-15, 3.1D-15, -9.0D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.706203 3 C s 17 0.706203 4 C s - 22 -0.619411 5 C s 27 -0.619411 6 C s - 59 -0.475193 19 H s 60 -0.475193 20 H s - 48 0.415054 15 C s 53 0.415054 16 C s - 50 -0.382620 15 C py 55 0.382620 16 C py - - Vector 51 Occ=0.000000D+00 E= 5.255617D-01 Symmetry=ag - MO Center= -4.1D-16, -3.3D-15, -5.7D-18, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.601871 1 C py 9 -0.601871 2 C py - 36 -0.491651 11 C s 41 -0.491651 12 C s - 13 -0.452509 3 C px 18 0.452509 4 C px - 2 -0.448717 1 C s 7 -0.448717 2 C s - 49 -0.342031 15 C px 54 0.342031 16 C px - - Vector 52 Occ=0.000000D+00 E= 5.463502D-01 Symmetry=bu - MO Center= 2.8D-16, -2.7D-15, 6.1D-19, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.647784 3 C s 17 -0.647784 4 C s - 3 -0.560724 1 C px 8 -0.560724 2 C px - 50 0.483451 15 C py 55 0.483451 16 C py - 24 -0.478219 5 C py 29 -0.478219 6 C py - 59 0.356016 19 H s 60 -0.356016 20 H s - - Vector 53 Occ=0.000000D+00 E= 5.764350D-01 Symmetry=ag - MO Center= -2.2D-15, -1.6D-15, -9.4D-19, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.537116 3 C px 18 -0.537116 4 C px - 23 -0.522145 5 C px 28 0.522145 6 C px - 33 0.519105 9 H s 34 0.519105 10 H s - 31 -0.448305 7 H s 32 -0.448305 8 H s - 24 0.400193 5 C py 29 -0.400193 6 C py - - Vector 54 Occ=0.000000D+00 E= 5.984360D-01 Symmetry=bu - MO Center= 9.5D-16, 4.4D-15, -6.2D-18, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.723027 3 C py 19 0.723027 4 C py - 22 0.599925 5 C s 27 -0.599925 6 C s - 36 -0.415409 11 C s 41 0.415409 12 C s - 2 -0.405903 1 C s 7 0.405903 2 C s - 24 0.394224 5 C py 29 0.394224 6 C py - - Vector 55 Occ=0.000000D+00 E= 6.248960D-01 Symmetry=bu - MO Center= -1.5D-16, 2.0D-14, 4.0D-18, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.608540 1 C s 7 -0.608540 2 C s - 49 -0.528894 15 C px 54 -0.528894 16 C px - 38 0.480664 11 C py 43 0.480664 12 C py - 23 -0.365998 5 C px 28 -0.365998 6 C px - 57 0.363290 17 H s 58 -0.363290 18 H s - - Vector 56 Occ=0.000000D+00 E= 6.398314D-01 Symmetry=ag - MO Center= 2.1D-15, 5.8D-15, -4.7D-18, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.549270 11 C px 42 -0.549270 12 C px - 50 -0.534308 15 C py 55 0.534308 16 C py - 14 0.383478 3 C py 19 -0.383478 4 C py - 4 -0.364573 1 C py 9 0.364573 2 C py - 59 -0.330752 19 H s 60 -0.330752 20 H s - - Vector 57 Occ=0.000000D+00 E= 6.828339D-01 Symmetry=ag - MO Center= -9.2D-16, -3.5D-14, -9.2D-18, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.663094 11 C py 43 -0.663094 12 C py - 49 -0.580417 15 C px 54 0.580417 16 C px - 24 -0.449228 5 C py 29 0.449228 6 C py - 14 -0.392078 3 C py 19 0.392078 4 C py - 4 -0.381677 1 C py 9 0.381677 2 C py - - Vector 58 Occ=0.000000D+00 E= 7.173538D-01 Symmetry=bu - MO Center= 3.3D-16, 1.0D-14, -2.0D-20, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.608022 11 C px 42 0.608022 12 C px - 48 -0.538014 15 C s 50 -0.540482 15 C py - 53 0.538014 16 C s 55 -0.540482 16 C py - 36 0.466536 11 C s 38 -0.464866 11 C py - 41 -0.466536 12 C s 43 -0.464866 12 C py - - Vector 59 Occ=0.000000D+00 E= 7.790400D-01 Symmetry=ag - MO Center= 2.0D-15, 8.3D-17, -2.9D-19, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.702437 1 C px 8 -0.702437 2 C px - 14 -0.534061 3 C py 19 0.534061 4 C py - 23 -0.435992 5 C px 28 0.435992 6 C px - 37 0.429830 11 C px 42 -0.429830 12 C px - 24 -0.411043 5 C py 29 0.411043 6 C py - - Vector 60 Occ=0.000000D+00 E= 7.942614D-01 Symmetry=bu - MO Center= 2.8D-16, -8.7D-16, -2.6D-20, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657695 1 C py 9 0.657695 2 C py - 13 -0.568326 3 C px 18 -0.568326 4 C px - 23 0.496523 5 C px 28 0.496523 6 C px - 22 -0.413798 5 C s 27 0.413798 6 C s - 24 -0.395895 5 C py 29 -0.395895 6 C py - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 2631.731379210398 -0.000000000000 0.000000000000 - -0.000000000000 390.819001468288 0.000000000000 - 0.000000000000 0.000000000000 3022.550380678686 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -37.347207 -141.071539 -141.071539 244.795872 - 2 1 1 0 0.066095 2.848561 2.848561 -5.631027 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -37.713952 -767.338626 -767.338626 1496.963300 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -43.587343 -21.793672 -21.793672 0.000000 - - - ------------- - Dipole Moment - ------------- - - Center of charge (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0000000 - - Dipole moment 0.0000000000 A.U. - DMX -0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.0000000000 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 A.U. - Total dipole 0.0000000000 A.U. - - Dipole moment 0.0000000000 Debye(s) - DMX -0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.0000000000 DMZEFC 0.0000000000 - -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.0000000000 DEBYE(S) - - 1 a.u. = 2.541766 Debyes - - ----------------- - Quadrupole Moment - ----------------- - - Center of charge (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0000000 - - < R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) - ( also called diamagnetic susceptibility ) - - Second moments in atomic units - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XX -37.3472067707 0.0000000000 -37.3472067707 - YY -37.7139522621 0.0000000000 -37.7139522621 - ZZ -43.5873432401 0.0000000000 -43.5873432401 - XY 0.0660946259 0.0000000000 0.0660946259 - XZ -0.0000000000 0.0000000000 -0.0000000000 - YZ 0.0000000000 0.0000000000 0.0000000000 - - Second moments in buckingham(s) - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XX -50.2286692052 0.0000000000 -50.2286692052 - YY -50.7219092508 0.0000000000 -50.7219092508 - ZZ -58.6210973844 0.0000000000 -58.6210973844 - XY 0.0888913894 0.0000000000 0.0888913894 - XZ -0.0000000000 0.0000000000 -0.0000000000 - YZ 0.0000000000 0.0000000000 0.0000000000 - - Quadrupole moments in atomic units - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XX 3.3034409804 0.0000000000 3.3034409804 - YY 2.7533227433 0.0000000000 2.7533227433 - ZZ -6.0567637237 0.0000000000 -6.0567637237 - XY 0.0991419388 0.0000000000 0.0991419388 - XZ -0.0000000000 0.0000000000 -0.0000000000 - YZ 0.0000000000 0.0000000000 0.0000000000 - - Quadrupole moments in buckingham(s) - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XX 4.4428341124 0.0000000000 4.4428341124 - YY 3.7029740440 0.0000000000 3.7029740440 - ZZ -8.1458081564 0.0000000000 -8.1458081564 - XY 0.1333370841 0.0000000000 0.1333370841 - XZ -0.0000000000 0.0000000000 -0.0000000000 - YZ 0.0000000000 0.0000000000 0.0000000000 - - 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 - - --------------- - Octupole Moment - --------------- - - Center of charge (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0000000 - - Third moments in atomic units - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XXX 0.0000000000 0.0000000000 0.0000000000 - YYY 0.0000000000 0.0000000000 0.0000000000 - ZZZ -0.0000000000 0.0000000000 -0.0000000000 - XXY 0.0000000000 0.0000000000 0.0000000000 - XXZ -0.0000000000 0.0000000000 -0.0000000000 - YYX -0.0000000000 0.0000000000 -0.0000000000 - YYZ -0.0000000000 0.0000000000 -0.0000000000 - ZZX 0.0000000000 0.0000000000 0.0000000000 - ZZY 0.0000000000 0.0000000000 0.0000000000 - XYZ -0.0000000000 0.0000000000 -0.0000000000 - - Third moments in 10**(-34) esu*cm**3 - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XXX 0.0000000000 0.0000000000 0.0000000000 - YYY 0.0000000000 0.0000000000 0.0000000000 - ZZZ -0.0000000000 0.0000000000 -0.0000000000 - XXY 0.0000000000 0.0000000000 0.0000000000 - XXZ -0.0000000000 0.0000000000 -0.0000000000 - YYX -0.0000000000 0.0000000000 -0.0000000000 - YYZ -0.0000000000 0.0000000000 -0.0000000000 - ZZX 0.0000000000 0.0000000000 0.0000000000 - ZZY 0.0000000000 0.0000000000 0.0000000000 - XYZ -0.0000000000 0.0000000000 -0.0000000000 - - Octupole moments in atomic units - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XXX 0.0000000000 0.0000000000 0.0000000000 - YYY 0.0000000000 0.0000000000 0.0000000000 - ZZZ 0.0000000000 0.0000000000 0.0000000000 - XXY -0.0000000000 0.0000000000 -0.0000000000 - XXZ 0.0000000000 0.0000000000 0.0000000000 - YYX -0.0000000000 0.0000000000 -0.0000000000 - YYZ -0.0000000000 0.0000000000 -0.0000000000 - ZZX -0.0000000000 0.0000000000 -0.0000000000 - ZZY -0.0000000000 0.0000000000 -0.0000000000 - XYZ -0.0000000000 0.0000000000 -0.0000000000 - - Octupole moments in 10**(-34) esu*cm**3 - - Component Electronic+nuclear Point charges Total - -------------------------------------------------------------------------- - XXX 0.0000000000 0.0000000000 0.0000000000 - YYY 0.0000000000 0.0000000000 0.0000000000 - ZZZ 0.0000000000 0.0000000000 0.0000000000 - XXY -0.0000000000 0.0000000000 -0.0000000000 - XXZ 0.0000000000 0.0000000000 0.0000000000 - YYX -0.0000000000 0.0000000000 -0.0000000000 - YYZ -0.0000000000 0.0000000000 -0.0000000000 - ZZX -0.0000000000 0.0000000000 -0.0000000000 - ZZY -0.0000000000 0.0000000000 -0.0000000000 - XYZ -0.0000000000 0.0000000000 -0.0000000000 - - 1 a.u. = 0.711688 10**(-34) esu*cm**3 - - - ---------------------------- - Mulliken population analysis - ---------------------------- - - Total S,P,D,... shell population - -------------------------------- - Atom S P - -------------------------------------------------------------------------------------- - 1 C 3.13682 2.86756 - 2 C 3.13682 2.86756 - 3 C 3.15100 2.92573 - 4 C 3.15100 2.92573 - 5 C 3.14877 2.92834 - 6 C 3.14877 2.92834 - 7 H 0.92201 0.00000 - 8 H 0.92201 0.00000 - 9 H 0.92068 0.00000 - 10 H 0.92068 0.00000 - 11 C 3.15392 2.92245 - 12 C 3.15392 2.92245 - 13 H 0.92331 0.00000 - 14 H 0.92331 0.00000 - 15 C 3.16903 2.98579 - 16 C 3.16903 2.98579 - 17 H 0.92388 0.00000 - 18 H 0.92388 0.00000 - 19 H 0.92070 0.00000 - 20 H 0.92070 0.00000 - - ----- Total gross population on atoms ---- - - 1 C 6.0 6.00438 - 2 C 6.0 6.00438 - 3 C 6.0 6.07673 - 4 C 6.0 6.07673 - 5 C 6.0 6.07712 - 6 C 6.0 6.07712 - 7 H 1.0 0.92201 - 8 H 1.0 0.92201 - 9 H 1.0 0.92068 - 10 H 1.0 0.92068 - 11 C 6.0 6.07637 - 12 C 6.0 6.07637 - 13 H 1.0 0.92331 - 14 H 1.0 0.92331 - 15 C 6.0 6.15482 - 16 C 6.0 6.15482 - 17 H 1.0 0.92388 - 18 H 1.0 0.92388 - 19 H 1.0 0.92070 - 20 H 1.0 0.92070 - - ----- Bond indices ----- - 1- 1 0.00000 1- 2 0.09858 1- 3 1.36307 1- 4 0.00313 1- 5 0.00305 1- 6 1.36519 1- 7 0.00447 1- 8 0.00733 - 2- 1 0.09858 2- 2 0.00000 2- 3 0.00313 2- 4 1.36307 2- 5 1.36519 2- 6 0.00305 2- 7 0.00733 2- 8 0.00447 - 3- 1 1.36307 3- 2 0.00313 3- 3 0.00000 3- 4 0.09865 3- 5 1.46517 3- 6 0.00361 3- 7 0.96133 3- 8 0.00021 - 4- 1 0.00313 4- 2 1.36307 4- 3 0.09865 4- 4 0.00000 4- 5 0.00361 4- 6 1.46517 4- 7 0.00021 4- 8 0.96133 - 5- 1 0.00305 5- 2 1.36519 5- 3 1.46517 5- 4 0.00361 5- 5 0.00000 5- 6 0.10219 5- 7 0.00381 5- 8 0.00699 - 6- 1 1.36519 6- 2 0.00305 6- 3 0.00361 6- 4 1.46517 6- 5 0.10219 6- 6 0.00000 6- 7 0.00699 6- 8 0.00381 - 7- 1 0.00447 7- 2 0.00733 7- 3 0.96133 7- 4 0.00021 7- 5 0.00381 7- 6 0.00699 7- 7 0.00000 7- 8 0.00007 - 8- 1 0.00733 8- 2 0.00447 8- 3 0.00021 8- 4 0.96133 8- 5 0.00699 8- 6 0.00381 8- 7 0.00007 8- 8 0.00000 - 9- 1 0.00729 9- 2 0.00424 9- 3 0.00373 9- 4 0.00702 9- 5 0.95946 9- 6 0.00019 9- 7 0.00292 9- 8 0.00118 - 10- 1 0.00424 10- 2 0.00729 10- 3 0.00702 10- 4 0.00373 10- 5 0.00019 10- 6 0.95946 10- 7 0.00118 10- 8 0.00292 - 11- 1 0.00023 11- 2 1.06640 11- 3 0.00888 11- 4 0.00560 11- 5 0.00473 11- 6 0.00771 11- 7 0.00097 11- 8 0.00271 - 12- 1 1.06640 12- 2 0.00023 12- 3 0.00560 12- 4 0.00888 12- 5 0.00771 12- 6 0.00473 12- 7 0.00271 12- 8 0.00097 - 13- 1 0.00004 13- 2 0.00563 13- 3 0.00073 13- 4 0.00197 13- 5 0.00605 13- 6 0.00007 13- 7 0.00029 13- 8 0.00141 - 14- 1 0.00563 14- 2 0.00004 14- 3 0.00197 14- 4 0.00073 14- 5 0.00007 14- 6 0.00605 14- 7 0.00141 14- 8 0.00029 - 15- 1 0.02591 15- 2 0.00353 15- 3 0.00033 15- 4 0.04473 15- 5 0.04010 15- 6 0.00077 15- 7 0.00002 15- 8 0.00009 - 16- 1 0.00353 16- 2 0.02591 16- 3 0.04473 16- 4 0.00033 16- 5 0.00077 16- 6 0.04010 16- 7 0.00009 16- 8 0.00002 - 17- 1 0.00001 17- 2 0.00446 17- 3 0.00011 17- 4 0.00015 17- 5 0.00034 17- 6 0.00002 17- 7 0.00002 17- 8 0.00002 - 18- 1 0.00446 18- 2 0.00001 18- 3 0.00015 18- 4 0.00011 18- 5 0.00002 18- 6 0.00034 18- 7 0.00002 18- 8 0.00002 - 19- 1 0.00003 19- 2 0.01046 19- 3 0.00000 19- 4 0.00080 19- 5 0.00042 19- 6 0.00023 19- 7 0.00002 19- 8 0.00006 - 20- 1 0.01046 20- 2 0.00003 20- 3 0.00080 20- 4 0.00000 20- 5 0.00023 20- 6 0.00042 20- 7 0.00006 20- 8 0.00002 - 1- 9 0.00729 1-10 0.00424 1-11 0.00023 1-12 1.06640 1-13 0.00004 1-14 0.00563 1-15 0.02591 1-16 0.00353 - 2- 9 0.00424 2-10 0.00729 2-11 1.06640 2-12 0.00023 2-13 0.00563 2-14 0.00004 2-15 0.00353 2-16 0.02591 - 3- 9 0.00373 3-10 0.00702 3-11 0.00888 3-12 0.00560 3-13 0.00073 3-14 0.00197 3-15 0.00033 3-16 0.04473 - 4- 9 0.00702 4-10 0.00373 4-11 0.00560 4-12 0.00888 4-13 0.00197 4-14 0.00073 4-15 0.04473 4-16 0.00033 - 5- 9 0.95946 5-10 0.00019 5-11 0.00473 5-12 0.00771 5-13 0.00605 5-14 0.00007 5-15 0.04010 5-16 0.00077 - 6- 9 0.00019 6-10 0.95946 6-11 0.00771 6-12 0.00473 6-13 0.00007 6-14 0.00605 6-15 0.00077 6-16 0.04010 - 7- 9 0.00292 7-10 0.00118 7-11 0.00097 7-12 0.00271 7-13 0.00029 7-14 0.00141 7-15 0.00002 7-16 0.00009 - 8- 9 0.00118 8-10 0.00292 8-11 0.00271 8-12 0.00097 8-13 0.00141 8-14 0.00029 8-15 0.00009 8-16 0.00002 - 9- 9 0.00000 9-10 0.00008 9-11 0.00301 9-12 0.00095 9-13 0.00010 9-14 0.00004 9-15 0.00040 9-16 0.00016 - 10- 9 0.00008 10-10 0.00000 10-11 0.00095 10-12 0.00301 10-13 0.00004 10-14 0.00010 10-15 0.00016 10-16 0.00040 - 11- 9 0.00301 11-10 0.00095 11-11 0.00000 11-12 0.00044 11-13 0.95915 11-14 0.00000 11-15 1.90133 11-16 0.00003 - 12- 9 0.00095 12-10 0.00301 12-11 0.00044 12-12 0.00000 12-13 0.00000 12-14 0.95915 12-15 0.00003 12-16 1.90133 - 13- 9 0.00010 13-10 0.00004 13-11 0.95915 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00281 13-16 0.00000 - 14- 9 0.00004 14-10 0.00010 14-11 0.00000 14-12 0.95915 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00281 - 15- 9 0.00040 15-10 0.00016 15-11 1.90133 15-12 0.00003 15-13 0.00281 15-14 0.00000 15-15 0.00000 15-16 0.00895 - 16- 9 0.00016 16-10 0.00040 16-11 0.00003 16-12 1.90133 16-13 0.00000 16-14 0.00281 16-15 0.00895 16-16 0.00000 - 17- 9 0.00273 17-10 0.00002 17-11 0.00313 17-12 0.00000 17-13 0.01161 17-14 0.00000 17-15 0.96639 17-16 0.00000 - 18- 9 0.00002 18-10 0.00273 18-11 0.00000 18-12 0.00313 18-13 0.00000 18-14 0.01161 18-15 0.00000 18-16 0.96639 - 19- 9 0.00012 19-10 0.00007 19-11 0.00283 19-12 0.00000 19-13 0.00423 19-14 0.00000 19-15 0.96924 19-16 0.00000 - 20- 9 0.00007 20-10 0.00012 20-11 0.00000 20-12 0.00283 20-13 0.00000 20-14 0.00423 20-15 0.00000 20-16 0.96924 - 1-17 0.00001 1-18 0.00446 1-19 0.00003 1-20 0.01046 - 2-17 0.00446 2-18 0.00001 2-19 0.01046 2-20 0.00003 - 3-17 0.00011 3-18 0.00015 3-19 0.00000 3-20 0.00080 - 4-17 0.00015 4-18 0.00011 4-19 0.00080 4-20 0.00000 - 5-17 0.00034 5-18 0.00002 5-19 0.00042 5-20 0.00023 - 6-17 0.00002 6-18 0.00034 6-19 0.00023 6-20 0.00042 - 7-17 0.00002 7-18 0.00002 7-19 0.00002 7-20 0.00006 - 8-17 0.00002 8-18 0.00002 8-19 0.00006 8-20 0.00002 - 9-17 0.00273 9-18 0.00002 9-19 0.00012 9-20 0.00007 - 10-17 0.00002 10-18 0.00273 10-19 0.00007 10-20 0.00012 - 11-17 0.00313 11-18 0.00000 11-19 0.00283 11-20 0.00000 - 12-17 0.00000 12-18 0.00313 12-19 0.00000 12-20 0.00283 - 13-17 0.01161 13-18 0.00000 13-19 0.00423 13-20 0.00000 - 14-17 0.00000 14-18 0.01161 14-19 0.00000 14-20 0.00423 - 15-17 0.96639 15-18 0.00000 15-19 0.96924 15-20 0.00000 - 16-17 0.00000 16-18 0.96639 16-19 0.00000 16-20 0.96924 - 17-17 0.00000 17-18 0.00000 17-19 0.00520 17-20 0.00000 - 18-17 0.00000 18-18 0.00000 18-19 0.00000 18-20 0.00520 - 19-17 0.00520 19-18 0.00000 19-19 0.00000 19-20 0.00000 - 20-17 0.00000 20-18 0.00520 20-19 0.00000 20-20 0.00000 - - Large bond indices - ------------------ - 1 C - 3 C 1.36307 - 1 C - 6 C 1.36519 - 1 C - 12 C 1.06640 - 2 C - 4 C 1.36307 - 2 C - 5 C 1.36519 - 2 C - 11 C 1.06640 - 3 C - 5 C 1.46517 - 3 C - 7 H 0.96133 - 4 C - 6 C 1.46517 - 4 C - 8 H 0.96133 - 5 C - 6 C 0.10219 - 5 C - 9 H 0.95946 - 6 C - 10 H 0.95946 - 11 C - 13 H 0.95915 - 11 C - 15 C 1.90133 - 12 C - 14 H 0.95915 - 12 C - 16 C 1.90133 - 15 C - 17 H 0.96639 - 15 C - 19 H 0.96924 - 16 C - 18 H 0.96639 - 16 C - 20 H 0.96924 - - Free electrons Valency - Number of Sum of + Bond indices - Bond indices - Valency Free electrons Bond indices =Mulliken charge = Net spin population - 1 C 3.97306 2.03132 3.97306 6.00438 -0.00000 - 2 C 3.97306 2.03132 3.97306 6.00438 -0.00000 - 3 C 3.96923 2.10751 3.96923 6.07673 0.00000 - 4 C 3.96923 2.10751 3.96923 6.07673 0.00000 - 5 C 3.97007 2.10705 3.97007 6.07712 -0.00000 - 6 C 3.97007 2.10705 3.97007 6.07712 -0.00000 - 7 H 0.99392 -0.07191 0.99392 0.92201 -0.00000 - 8 H 0.99392 -0.07191 0.99392 0.92201 -0.00000 - 9 H 0.99371 -0.07303 0.99371 0.92068 -0.00000 - 10 H 0.99371 -0.07303 0.99371 0.92068 -0.00000 - 11 C 3.96810 2.10827 3.96810 6.07637 -0.00000 - 12 C 3.96810 2.10827 3.96810 6.07637 -0.00000 - 13 H 0.99412 -0.07081 0.99412 0.92331 -0.00000 - 14 H 0.99412 -0.07081 0.99412 0.92331 0.00000 - 15 C 3.96478 2.19004 3.96478 6.15482 -0.00000 - 16 C 3.96478 2.19004 3.96478 6.15482 -0.00000 - 17 H 0.99421 -0.07032 0.99421 0.92388 -0.00000 - 18 H 0.99421 -0.07032 0.99421 0.92388 -0.00000 - 19 H 0.99371 -0.07301 0.99371 0.92070 0.00000 - 20 H 0.99371 -0.07301 0.99371 0.92070 -0.00000 - - Task times cpu: 1.3s wall: 1.4s - - - NWChem Input Module - ------------------- - - - - - NWChem Nuclear Hessian and Frequency Analysis - --------------------------------------------- - - - - NWChem Analytic Hessian - ----------------------- - - - NWChem DFT Module - ----------------- - - - Divinylbenzene in STO-3G basis set - - - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C sto-3g 3 5 2s1p - H sto-3g 1 1 1s - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 20 - No. of electrons : 70 - Alpha electrons : 35 - Beta electrons : 35 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 120 - This is a Direct SCF calculation. - AO basis - number of functions: 60 - number of shells: 40 - Convergence on energy requested: 1.00D-07 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 1.00D-06 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - - Grid Information - ---------------- - Grid used for XC integration: fine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 70 14.0 590 - H 0.35 60 14.0 590 - Grid pruning is: on - Number of quadrature shells: 1300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 120 iters 120 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-11 - AO Gaussian exp screening on grid/accAOfunc: 16 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-12 - - - Loading old vectors from job with title : - -Divinylbenzene in STO-3G basis set - - Time after variat. SCF: 5.1 - Time prior to 1st pass: 5.1 - - Grid_pts file = ./dvb.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 70 Max. recs in file = 2708480 - - Grid integrated density: 69.999985865503 - Requested integration accuracy: 0.10E-13 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.24 12243460 - Stack Space remaining (MW): 13.11 13106284 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -382.3082408039 -8.28D+02 5.46D-07 2.08D-10 6.8 - Grid integrated density: 69.999985865508 - Requested integration accuracy: 0.10E-13 - d= 0,ls=0.0,diis 2 -382.3082408038 5.26D-11 3.56D-07 5.33D-10 7.9 - - - Total DFT energy = -382.308240803802 - One electron energy = -1400.644873211701 - Coulomb energy = 630.242523599853 - Exchange-Corr. energy = -57.842903359400 - Nuclear repulsion energy = 445.937012167446 - - Numeric. integr. density = 69.999985865508 - - Total iterative time = 2.8s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 1 Occ=2.000000D+00 E=-1.002023D+01 - MO Center= 1.9D-08, 1.1D-07, -4.2D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.699302 1 C s 6 -0.699302 2 C s - 2 0.031561 1 C s 7 -0.031561 2 C s - 35 0.027002 11 C s 40 -0.027002 12 C s - - Vector 2 Occ=2.000000D+00 E=-1.002018D+01 - MO Center= -1.9D-08, -1.1D-07, -3.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.699299 1 C s 6 0.699299 2 C s - 2 0.031353 1 C s 7 0.031353 2 C s - 35 -0.027366 11 C s 40 -0.027366 12 C s - - Vector 3 Occ=2.000000D+00 E=-1.000794D+01 - MO Center= 3.5D-07, 1.9D-06, -3.5D-14, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.699780 11 C s 40 -0.699781 12 C s - 36 0.030780 11 C s 41 -0.030780 12 C s - 1 -0.027460 1 C s 6 0.027460 2 C s - - Vector 4 Occ=2.000000D+00 E=-1.000794D+01 - MO Center= -3.5D-07, -1.9D-06, -3.7D-14, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.699696 11 C s 40 0.699695 12 C s - 36 0.030762 11 C s 41 0.030762 12 C s - 1 0.027691 1 C s 6 0.027692 2 C s - - Vector 5 Occ=2.000000D+00 E=-1.000689D+01 - MO Center= -5.8D-06, 1.8D-06, 7.8D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.543308 5 C s 26 0.543310 6 C s - 11 -0.441358 3 C s 16 -0.441360 4 C s - 22 0.028051 5 C s 27 0.028051 6 C s - - Vector 6 Occ=2.000000D+00 E=-1.000689D+01 - MO Center= 5.8D-06, -1.8D-06, 5.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.552224 5 C s 26 -0.552221 6 C s - 11 -0.429067 3 C s 16 0.429064 4 C s - 1 -0.028720 1 C s 6 0.028720 2 C s - 22 0.028535 5 C s 27 -0.028535 6 C s - - Vector 7 Occ=2.000000D+00 E=-1.000624D+01 - MO Center= -7.8D-08, 2.0D-09, 6.4D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.553203 3 C s 16 -0.553203 4 C s - 21 0.430367 5 C s 26 -0.430367 6 C s - - Vector 8 Occ=2.000000D+00 E=-1.000610D+01 - MO Center= 7.7D-08, -4.0D-09, 8.9D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.543420 3 C s 16 0.543420 4 C s - 21 0.441595 5 C s 26 0.441595 6 C s - 1 0.029480 1 C s 6 0.029480 2 C s - - Vector 9 Occ=2.000000D+00 E=-9.992162D+00 - MO Center= -6.0D-06, 6.4D-05, -9.0D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.700473 15 C s 52 -0.700485 16 C s - 48 0.030860 15 C s 53 -0.030860 16 C s - - Vector 10 Occ=2.000000D+00 E=-9.992162D+00 - MO Center= 6.0D-06, -6.4D-05, -9.1D-14, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.700484 15 C s 52 0.700473 16 C s - 48 0.030860 15 C s 53 0.030860 16 C s - - Vector 11 Occ=2.000000D+00 E=-8.094671D-01 - MO Center= -1.7D-10, -5.3D-10, -9.0D-11, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.274701 1 C s 7 0.274701 2 C s - 12 0.247019 3 C s 17 0.247019 4 C s - 22 0.246686 5 C s 27 0.246686 6 C s - 36 0.127810 11 C s 41 0.127810 12 C s - 1 -0.107859 1 C s 6 -0.107859 2 C s - - Vector 12 Occ=2.000000D+00 E=-7.539366D-01 - MO Center= 2.0D-10, 2.8D-09, 1.2D-10, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.297174 11 C s 41 0.297174 12 C s - 2 0.273783 1 C s 7 -0.273783 2 C s - 48 -0.209312 15 C s 53 0.209312 16 C s - 35 0.113819 11 C s 40 -0.113819 12 C s - 22 -0.112548 5 C s 27 0.112548 6 C s - - Vector 13 Occ=2.000000D+00 E=-7.178637D-01 - MO Center= 7.5D-10, -2.4D-09, 1.3D-10, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.314820 11 C s 41 0.314820 12 C s - 48 0.309763 15 C s 53 0.309763 16 C s - 12 -0.121459 3 C s 17 -0.121459 4 C s - 35 -0.119240 11 C s 40 -0.119240 12 C s - 47 -0.117463 15 C s 52 -0.117463 16 C s - - Vector 14 Occ=2.000000D+00 E=-6.999242D-01 - MO Center= -8.8D-10, -2.4D-10, -1.9D-11, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.357138 3 C s 17 -0.357138 4 C s - 22 0.323899 5 C s 27 -0.323899 6 C s - 11 -0.132325 3 C s 16 0.132325 4 C s - 3 0.124984 1 C px 8 0.124984 2 C px - 21 -0.120091 5 C s 26 0.120091 6 C s - - Vector 15 Occ=2.000000D+00 E=-6.673156D-01 - MO Center= -7.1D-11, 1.5D-09, -1.4D-10, r^2= 9.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.299502 15 C s 53 -0.299502 16 C s - 2 0.274067 1 C s 7 -0.274067 2 C s - 22 -0.202290 5 C s 27 0.202290 6 C s - 36 0.136845 11 C s 41 -0.136845 12 C s - 38 -0.129055 11 C py 43 -0.129055 12 C py - - Vector 16 Occ=2.000000D+00 E=-5.885104D-01 - MO Center= 1.5D-10, -1.6D-09, 2.1D-11, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.241409 15 C s 53 0.241409 16 C s - 22 0.233813 5 C s 27 0.233813 6 C s - 2 -0.206376 1 C s 7 -0.206376 2 C s - 14 -0.160008 3 C py 19 0.160008 4 C py - 36 -0.159610 11 C s 41 -0.159610 12 C s - - Vector 17 Occ=2.000000D+00 E=-5.591525D-01 - MO Center= -1.8D-10, -1.1D-09, -7.6D-11, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.326032 3 C s 17 0.326032 4 C s - 3 0.184863 1 C px 8 -0.184863 2 C px - 22 -0.170746 5 C s 24 0.170441 5 C py - 27 -0.170746 6 C s 29 -0.170441 6 C py - 31 0.169237 7 H s 32 0.169237 8 H s - - Vector 18 Occ=2.000000D+00 E=-5.314221D-01 - MO Center= -9.9D-12, -1.9D-09, 5.9D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.302764 11 C s 41 -0.302764 12 C s - 48 -0.249169 15 C s 53 0.249169 16 C s - 45 0.170519 13 H s 46 -0.170519 14 H s - 57 -0.160625 17 H s 58 0.160625 18 H s - 12 0.154466 3 C s 17 -0.154466 4 C s - - Vector 19 Occ=2.000000D+00 E=-5.099381D-01 - MO Center= 1.0D-10, 3.8D-09, -4.6D-12, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.201892 5 C px 28 -0.201892 6 C px - 13 0.184492 3 C px 18 -0.184492 4 C px - 36 0.180760 11 C s 41 0.180760 12 C s - 33 0.169278 9 H s 34 0.169278 10 H s - 22 0.166026 5 C s 27 0.166026 6 C s - - Vector 20 Occ=2.000000D+00 E=-4.576009D-01 - MO Center= -3.0D-10, 5.6D-10, -5.9D-12, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.212725 15 C px 54 -0.212725 16 C px - 38 0.184649 11 C py 43 -0.184649 12 C py - 57 0.179107 17 H s 58 0.179107 18 H s - 45 -0.153096 13 H s 46 -0.153096 14 H s - 14 0.141384 3 C py 19 -0.141384 4 C py - - Vector 21 Occ=2.000000D+00 E=-4.391986D-01 - MO Center= 2.7D-10, 2.4D-10, 1.1D-12, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.219236 11 C px 42 0.219236 12 C px - 50 0.210287 15 C py 55 0.210287 16 C py - 14 0.184962 3 C py 19 0.184962 4 C py - 59 -0.178123 19 H s 60 0.178123 20 H s - 45 -0.155497 13 H s 46 0.155497 14 H s - - Vector 22 Occ=2.000000D+00 E=-4.110193D-01 - MO Center= 1.5D-09, 3.9D-09, -2.0D-12, r^2= 6.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.235304 1 C s 7 -0.235304 2 C s - 33 0.230453 9 H s 34 -0.230453 10 H s - 31 -0.226662 7 H s 32 0.226662 8 H s - 13 -0.222271 3 C px 18 -0.222271 4 C px - 24 -0.177966 5 C py 29 -0.177966 6 C py - - Vector 23 Occ=2.000000D+00 E=-3.976932D-01 - MO Center= -2.8D-10, 2.6D-09, 3.6D-12, r^2= 8.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.251235 5 C px 28 0.251235 6 C px - 49 0.250511 15 C px 54 0.250511 16 C px - 3 -0.220817 1 C px 8 -0.220817 2 C px - 57 0.215415 17 H s 58 -0.215415 18 H s - 38 0.181487 11 C py 43 0.181487 12 C py - - Vector 24 Occ=2.000000D+00 E=-3.959394D-01 - MO Center= -6.5D-10, -7.0D-09, 9.4D-12, r^2= 1.5D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 0.338996 15 C py 55 -0.338996 16 C py - 59 -0.262591 19 H s 60 -0.262591 20 H s - 37 0.251499 11 C px 42 -0.251499 12 C px - 45 -0.145068 13 H s 46 -0.145068 14 H s - 24 0.136710 5 C py 29 -0.136710 6 C py - - Vector 25 Occ=2.000000D+00 E=-3.744313D-01 - MO Center= -1.0D-09, 8.7D-10, -1.2D-12, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.307580 3 C px 18 0.307580 4 C px - 31 0.252259 7 H s 32 -0.252259 8 H s - 24 -0.226090 5 C py 29 -0.226090 6 C py - 33 0.218194 9 H s 34 -0.218194 10 H s - 23 0.188073 5 C px 28 0.188073 6 C px - - Vector 26 Occ=2.000000D+00 E=-3.509384D-01 - MO Center= -1.1D-09, -4.2D-09, 1.2D-11, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 -0.245675 15 C py 55 -0.245675 16 C py - 14 0.224348 3 C py 19 0.224348 4 C py - 37 -0.201681 11 C px 42 -0.201680 12 C px - 24 -0.193259 5 C py 29 -0.193259 6 C py - 38 0.187741 11 C py 43 0.187741 12 C py - - Vector 27 Occ=2.000000D+00 E=-3.470162D-01 - MO Center= 1.6D-09, 3.9D-09, -1.8D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.295191 15 C px 54 -0.295191 16 C px - 57 0.268015 17 H s 58 0.268015 18 H s - 37 -0.208869 11 C px 42 0.208869 12 C px - 45 0.200225 13 H s 46 0.200225 14 H s - 31 -0.156469 7 H s 32 -0.156469 8 H s - - Vector 28 Occ=2.000000D+00 E=-3.244714D-01 - MO Center= -2.1D-11, 5.2D-11, 1.4D-10, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.337606 1 C pz 10 0.337606 2 C pz - 15 0.297981 3 C pz 20 0.297981 4 C pz - 25 0.297167 5 C pz 30 0.297167 6 C pz - 39 0.173950 11 C pz 44 0.173950 12 C pz - 51 0.092443 15 C pz 56 0.092443 16 C pz - - Vector 29 Occ=2.000000D+00 E=-3.110655D-01 - MO Center= 2.9D-10, -2.7D-09, -2.2D-12, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.259097 13 H s 46 -0.259097 14 H s - 4 0.241971 1 C py 9 0.241971 2 C py - 57 0.231032 17 H s 58 -0.231032 18 H s - 37 -0.217246 11 C px 42 -0.217246 12 C px - 59 -0.212338 19 H s 60 0.212338 20 H s - - Vector 30 Occ=2.000000D+00 E=-2.929849D-01 - MO Center= 7.0D-11, -1.0D-09, -7.9D-12, r^2= 6.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 -0.278189 3 C py 19 0.278189 4 C py - 4 0.268404 1 C py 9 -0.268404 2 C py - 38 0.248152 11 C py 43 -0.248152 12 C py - 33 -0.240398 9 H s 34 -0.240398 10 H s - 24 0.234457 5 C py 29 -0.234457 6 C py - - Vector 31 Occ=2.000000D+00 E=-2.874973D-01 - MO Center= -1.5D-10, 2.6D-09, 7.6D-12, r^2= 6.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.295868 1 C px 8 -0.295868 2 C px - 23 0.280608 5 C px 28 -0.280608 6 C px - 31 -0.258071 7 H s 32 -0.258071 8 H s - 13 -0.222128 3 C px 18 0.222128 4 C px - 45 -0.182731 13 H s 46 -0.182731 14 H s - - Vector 32 Occ=2.000000D+00 E=-2.634576D-01 - MO Center= -1.1D-11, -6.5D-11, -9.3D-11, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.376486 11 C pz 44 0.376486 12 C pz - 5 0.348958 1 C pz 10 -0.348958 2 C pz - 51 -0.271400 15 C pz 56 0.271400 16 C pz - 15 0.131651 3 C pz 20 -0.131651 4 C pz - 25 -0.132099 5 C pz 30 0.132099 6 C pz - - Vector 33 Occ=2.000000D+00 E=-2.123388D-01 - MO Center= -1.5D-10, 3.3D-11, -1.2D-10, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.417956 15 C pz 56 0.417956 16 C pz - 39 0.413784 11 C pz 44 0.413784 12 C pz - 15 -0.179208 3 C pz 20 -0.179208 4 C pz - 25 -0.176633 5 C pz 30 -0.176633 6 C pz - - Vector 34 Occ=2.000000D+00 E=-1.951700D-01 - MO Center= 1.8D-10, -1.5D-11, -1.5D-11, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.463633 3 C pz 20 -0.463633 4 C pz - 25 0.457529 5 C pz 30 -0.457529 6 C pz - - Vector 35 Occ=2.000000D+00 E=-1.529972D-01 - MO Center= -4.7D-12, 2.6D-11, 7.1D-11, r^2= 8.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.397365 15 C pz 56 -0.397365 16 C pz - 5 0.387557 1 C pz 10 -0.387557 2 C pz - 25 -0.230760 5 C pz 30 0.230760 6 C pz - 39 0.223675 11 C pz 44 -0.223675 12 C pz - 15 0.215057 3 C pz 20 -0.215057 4 C pz - - Vector 36 Occ=0.000000D+00 E= 3.750873D-02 - MO Center= 1.3D-12, 3.5D-11, 2.2D-11, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 -0.449620 15 C pz 56 -0.449620 16 C pz - 5 0.442666 1 C pz 10 0.442666 2 C pz - 25 -0.277539 5 C pz 30 -0.277539 6 C pz - 39 0.256136 11 C pz 44 0.256136 12 C pz - 15 -0.232275 3 C pz 20 -0.232275 4 C pz - - Vector 37 Occ=0.000000D+00 E= 9.011547D-02 - MO Center= -8.3D-11, 5.6D-12, 6.3D-11, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.582686 3 C pz 20 0.582686 4 C pz - 25 -0.553243 5 C pz 30 -0.553243 6 C pz - 5 -0.031919 1 C pz 10 -0.031919 2 C pz - - Vector 38 Occ=0.000000D+00 E= 1.107255D-01 - MO Center= 6.9D-11, -1.1D-10, 9.7D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.522164 11 C pz 44 -0.522164 12 C pz - 51 -0.523108 15 C pz 56 0.523108 16 C pz - 15 0.240689 3 C pz 20 -0.240689 4 C pz - 25 -0.232245 5 C pz 30 0.232245 6 C pz - - Vector 39 Occ=0.000000D+00 E= 1.821996D-01 - MO Center= 7.8D-12, 6.4D-11, -5.4D-12, r^2= 7.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 -0.529128 11 C pz 44 -0.529128 12 C pz - 5 0.497222 1 C pz 10 0.497222 2 C pz - 51 0.379693 15 C pz 56 0.379693 16 C pz - 25 -0.199205 5 C pz 30 -0.199205 6 C pz - 15 -0.166737 3 C pz 20 -0.166737 4 C pz - - Vector 40 Occ=0.000000D+00 E= 2.723004D-01 - MO Center= 1.8D-11, -2.6D-11, -1.4D-10, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.543478 1 C pz 10 -0.543478 2 C pz - 25 0.466880 5 C pz 30 -0.466880 6 C pz - 15 -0.464183 3 C pz 20 0.464183 4 C pz - 39 0.287728 11 C pz 44 -0.287728 12 C pz - 51 -0.156152 15 C pz 56 0.156152 16 C pz - - Vector 41 Occ=0.000000D+00 E= 3.324833D-01 - MO Center= 6.7D-09, 1.5D-08, -9.1D-12, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.423784 9 H s 34 -0.423784 10 H s - 31 -0.413784 7 H s 32 -0.413784 8 H s - 2 0.401574 1 C s 7 0.401574 2 C s - 59 -0.358537 19 H s 60 -0.358537 20 H s - 38 -0.338108 11 C py 43 0.338108 12 C py - - Vector 42 Occ=0.000000D+00 E= 3.406433D-01 - MO Center= -6.9D-09, -9.6D-09, -3.6D-11, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.433831 13 H s 46 -0.433831 14 H s - 13 0.355439 3 C px 18 0.355439 4 C px - 37 0.344563 11 C px 42 0.344563 12 C px - 31 -0.321893 7 H s 32 0.321893 8 H s - 57 -0.323128 17 H s 58 0.323128 18 H s - - Vector 43 Occ=0.000000D+00 E= 3.795209D-01 - MO Center= -1.9D-08, 1.5D-09, 9.0D-11, r^2= 7.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.546134 11 C s 41 -0.546134 12 C s - 4 0.461534 1 C py 9 0.461534 2 C py - 33 0.405557 9 H s 34 -0.405557 10 H s - 59 0.351677 19 H s 60 -0.351677 20 H s - 2 0.338392 1 C s 7 -0.338392 2 C s - - Vector 44 Occ=0.000000D+00 E= 3.812888D-01 - MO Center= 1.7D-08, -1.4D-08, 3.3D-11, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.579619 13 H s 46 0.579619 14 H s - 12 0.393539 3 C s 17 0.393539 4 C s - 57 -0.391421 17 H s 58 -0.391421 18 H s - 36 -0.382180 11 C s 41 -0.382180 12 C s - 37 0.338377 11 C px 42 -0.338377 12 C px - - Vector 45 Occ=0.000000D+00 E= 4.103421D-01 - MO Center= 1.8D-08, -7.7D-08, -3.0D-10, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.647350 15 C s 53 0.647350 16 C s - 22 0.620094 5 C s 27 0.620094 6 C s - 57 -0.513323 17 H s 58 -0.513323 18 H s - 12 -0.443642 3 C s 17 -0.443642 4 C s - 59 -0.320781 19 H s 60 -0.320781 20 H s - - Vector 46 Occ=0.000000D+00 E= 4.112339D-01 - MO Center= -2.2D-08, 6.9D-08, -1.1D-10, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 0.613164 5 C s 27 -0.613164 6 C s - 48 0.539737 15 C s 53 -0.539737 16 C s - 2 0.476215 1 C s 7 -0.476215 2 C s - 57 -0.447809 17 H s 58 0.447809 18 H s - 12 -0.440673 3 C s 17 0.440673 4 C s - - Vector 47 Occ=0.000000D+00 E= 4.258004D-01 - MO Center= 8.3D-09, 1.7D-08, 1.5D-12, r^2= 9.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 31 0.603111 7 H s 32 -0.603111 8 H s - 36 -0.446799 11 C s 41 0.446799 12 C s - 45 0.437149 13 H s 46 -0.437149 14 H s - 12 -0.368675 3 C s 17 0.368675 4 C s - 59 0.337699 19 H s 60 -0.337699 20 H s - - Vector 48 Occ=0.000000D+00 E= 4.393584D-01 - MO Center= -6.4D-10, -2.0D-08, -3.8D-11, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.782308 1 C s 7 0.782308 2 C s - 36 -0.556804 11 C s 41 -0.556804 12 C s - 12 -0.499686 3 C s 17 -0.499686 4 C s - 22 -0.411541 5 C s 27 -0.411541 6 C s - 48 0.409876 15 C s 53 0.409876 16 C s - - Vector 49 Occ=0.000000D+00 E= 4.537211D-01 - MO Center= 7.8D-10, 2.2D-08, 1.3D-10, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.706735 15 C s 53 -0.706735 16 C s - 57 -0.525560 17 H s 58 0.525560 18 H s - 33 0.477104 9 H s 34 -0.477104 10 H s - 36 -0.428989 11 C s 41 0.428989 12 C s - 22 -0.407152 5 C s 27 0.407152 6 C s - - Vector 50 Occ=0.000000D+00 E= 4.783350D-01 - MO Center= -2.4D-09, 1.6D-09, 2.4D-10, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.706194 3 C s 17 0.706194 4 C s - 22 -0.619412 5 C s 27 -0.619412 6 C s - 59 -0.475199 19 H s 60 -0.475199 20 H s - 48 0.415063 15 C s 53 0.415063 16 C s - 50 -0.382623 15 C py 55 0.382623 16 C py - - Vector 51 Occ=0.000000D+00 E= 5.255612D-01 - MO Center= 2.3D-10, 2.1D-09, -1.2D-11, r^2= 6.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.601873 1 C py 9 -0.601873 2 C py - 36 -0.491653 11 C s 41 -0.491653 12 C s - 13 -0.452509 3 C px 18 0.452509 4 C px - 2 -0.448713 1 C s 7 -0.448713 2 C s - 49 -0.342029 15 C px 54 0.342029 16 C px - - Vector 52 Occ=0.000000D+00 E= 5.463504D-01 - MO Center= -1.2D-10, -5.6D-09, 2.9D-11, r^2= 7.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.647789 3 C s 17 -0.647789 4 C s - 3 -0.560729 1 C px 8 -0.560729 2 C px - 50 0.483447 15 C py 55 0.483447 16 C py - 24 -0.478220 5 C py 29 -0.478220 6 C py - 59 0.356013 19 H s 60 -0.356013 20 H s - - Vector 53 Occ=0.000000D+00 E= 5.764346D-01 - MO Center= 4.5D-10, -9.8D-10, 3.1D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 13 0.537118 3 C px 18 -0.537118 4 C px - 23 -0.522145 5 C px 28 0.522145 6 C px - 33 0.519107 9 H s 34 0.519107 10 H s - 31 -0.448309 7 H s 32 -0.448309 8 H s - 24 0.400195 5 C py 29 -0.400195 6 C py - - Vector 54 Occ=0.000000D+00 E= 5.984358D-01 - MO Center= 5.7D-11, 1.4D-10, -2.5D-11, r^2= 4.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.723028 3 C py 19 0.723028 4 C py - 22 0.599922 5 C s 27 -0.599922 6 C s - 36 -0.415406 11 C s 41 0.415406 12 C s - 2 -0.405911 1 C s 7 0.405911 2 C s - 24 0.394228 5 C py 29 0.394228 6 C py - - Vector 55 Occ=0.000000D+00 E= 6.248962D-01 - MO Center= 5.0D-10, 5.1D-09, 1.8D-11, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.608535 1 C s 7 -0.608535 2 C s - 49 -0.528898 15 C px 54 -0.528898 16 C px - 38 0.480663 11 C py 43 0.480663 12 C py - 23 -0.365994 5 C px 28 -0.365994 6 C px - 57 0.363294 17 H s 58 -0.363294 18 H s - - Vector 56 Occ=0.000000D+00 E= 6.398312D-01 - MO Center= -7.0D-10, -8.9D-09, -5.4D-12, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.549270 11 C px 42 -0.549270 12 C px - 50 -0.534309 15 C py 55 0.534309 16 C py - 14 0.383476 3 C py 19 -0.383476 4 C py - 4 -0.364572 1 C py 9 0.364572 2 C py - 59 -0.330755 19 H s 60 -0.330755 20 H s - - Vector 57 Occ=0.000000D+00 E= 6.828344D-01 - MO Center= 3.7D-11, 3.2D-09, -1.5D-11, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.663094 11 C py 43 -0.663094 12 C py - 49 -0.580417 15 C px 54 0.580417 16 C px - 24 -0.449228 5 C py 29 0.449228 6 C py - 14 -0.392080 3 C py 19 0.392080 4 C py - 4 -0.381673 1 C py 9 0.381673 2 C py - - Vector 58 Occ=0.000000D+00 E= 7.173545D-01 - MO Center= -3.3D-10, -1.8D-09, -6.3D-11, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.608024 11 C px 42 0.608024 12 C px - 48 -0.538014 15 C s 50 -0.540485 15 C py - 53 0.538014 16 C s 55 -0.540485 16 C py - 36 0.466539 11 C s 38 -0.464864 11 C py - 41 -0.466539 12 C s 43 -0.464864 12 C py - - Vector 59 Occ=0.000000D+00 E= 7.790397D-01 - MO Center= 1.6D-10, -2.0D-10, 1.5D-11, r^2= 5.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.702436 1 C px 8 -0.702436 2 C px - 14 -0.534060 3 C py 19 0.534060 4 C py - 23 -0.435990 5 C px 28 0.435990 6 C px - 37 0.429832 11 C px 42 -0.429832 12 C px - 24 -0.411041 5 C py 29 0.411041 6 C py - - Vector 60 Occ=0.000000D+00 E= 7.942614D-01 - MO Center= 1.6D-10, 1.3D-09, 2.3D-11, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.657694 1 C py 9 0.657694 2 C py - 13 -0.568325 3 C px 18 -0.568325 4 C px - 23 0.496523 5 C px 28 0.496523 6 C px - 22 -0.413797 5 C s 27 0.413797 6 C s - 24 -0.395894 5 C py 29 -0.395894 6 C py - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 2631.731379210398 -0.000000000000 0.000000000000 - -0.000000000000 390.819001468288 0.000000000000 - 0.000000000000 0.000000000000 3022.550380678686 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 - - 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -37.347203 -141.071538 -141.071538 244.795872 - 2 1 1 0 0.066044 2.848536 2.848536 -5.631027 - 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 2 0 -37.713749 -767.338525 -767.338525 1496.963300 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -43.587344 -21.793672 -21.793672 0.000000 - HESSIAN: the one electron contributions are done in 0.3s @@ -3027,12 +410,12 @@ Divinylbenzene in STO-3G basis set HESSIAN: 2-el 1st deriv. term done in 2.3s - HESSIAN: 2-el 2nd deriv. term done in 3.1s + HESSIAN: 2-el 2nd deriv. term done in 3.4s stpr_wrt_fd_from_sq: overwrite of existing file:./dvb.hess stpr_wrt_fd_dipole: overwrite of existing file./dvb.fd_ddipole - HESSIAN: the two electron contributions are done in 25.3s + HESSIAN: the two electron contributions are done in 25.0s NWChem CPHF Module ------------------ @@ -3048,9 +431,9 @@ Divinylbenzene in STO-3G basis set max iterations = 50 max subspace = 600 - Grid integrated density: 69.999985865503 + Grid integrated density: 69.999985865642 Requested integration accuracy: 0.10E-13 - SCF residual: 4.228076010274929E-006 + SCF residual: 9.863227145154007E-005 Iterative solution of linear equations @@ -3059,15 +442,15 @@ Iterative solution of linear equations Maximum subspace 600 Iterations 50 Convergence 1.0D-04 - Start time 79.1 + Start time 77.8 iter nsub residual time ---- ------ -------- --------- - 1 60 1.02D-01 117.1 - 2 120 3.14D-02 155.2 - 3 180 3.42D-04 193.1 - 4 240 9.07D-06 231.0 + 1 60 1.02D-01 114.1 + 2 120 3.14D-02 150.4 + 3 180 3.42D-04 186.6 + 4 240 9.07D-06 222.8 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./dvb.hess stpr_wrt_fd_dipole: overwrite of existing file./dvb.fd_ddipole @@ -3077,16 +460,16 @@ Iterative solution of linear equations X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = -0.1510 [ -0.7253] - d_dipole_x/ = -0.0021 [ -0.0103] - d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = -0.1510 [ -0.7253] - d_dipole_x/ = -0.0021 [ -0.0103] + d_dipole_x/ = -0.1510 [ -0.7254] + d_dipole_x/ = -0.0021 [ -0.0102] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.1510 [ -0.7254] + d_dipole_x/ = -0.0021 [ -0.0102] d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = 0.0275 [ 0.1321] + d_dipole_x/ = 0.0275 [ 0.1322] d_dipole_x/ = 0.0823 [ 0.3954] - d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = 0.0275 [ 0.1321] + d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.0275 [ 0.1322] d_dipole_x/ = 0.0823 [ 0.3954] d_dipole_x/ = 0.0000 [ 0.0000] d_dipole_x/ = -0.0413 [ -0.1984] @@ -3094,7 +477,7 @@ Iterative solution of linear equations d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = -0.0413 [ -0.1984] d_dipole_x/ = -0.0967 [ -0.4647] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0609 [ 0.2926] d_dipole_x/ = -0.0124 [ -0.0597] d_dipole_x/ = -0.0000 [ -0.0000] @@ -3107,10 +490,10 @@ Iterative solution of linear equations d_dipole_x/ = 0.0625 [ 0.3002] d_dipole_x/ = 0.0105 [ 0.0506] d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = -0.0041 [ -0.0199] + d_dipole_x/ = -0.0041 [ -0.0198] d_dipole_x/ = 0.0182 [ 0.0875] d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = -0.0041 [ -0.0199] + d_dipole_x/ = -0.0041 [ -0.0198] d_dipole_x/ = 0.0182 [ 0.0875] d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0199 [ 0.0955] @@ -3118,45 +501,45 @@ Iterative solution of linear equations d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0199 [ 0.0955] d_dipole_x/ = 0.0196 [ 0.0940] - d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = -0.0385 [ -0.1850] + d_dipole_x/ = -0.0000 [ -0.0000] + d_dipole_x/ = -0.0385 [ -0.1851] d_dipole_x/ = 0.0441 [ 0.2116] d_dipole_x/ = -0.0000 [ -0.0000] - d_dipole_x/ = -0.0385 [ -0.1850] + d_dipole_x/ = -0.0385 [ -0.1851] d_dipole_x/ = 0.0441 [ 0.2116] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0371 [ 0.1782] d_dipole_x/ = -0.0203 [ -0.0974] d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0371 [ 0.1782] d_dipole_x/ = -0.0203 [ -0.0974] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0271 [ 0.1300] d_dipole_x/ = -0.0431 [ -0.2070] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0271 [ 0.1300] d_dipole_x/ = -0.0431 [ -0.2070] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = -0.0718 [ -0.3450] - d_dipole_y/ = 0.1874 [ 0.8999] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = -0.0718 [ -0.3450] - d_dipole_y/ = 0.1874 [ 0.8999] + d_dipole_y/ = -0.0718 [ -0.3449] + d_dipole_y/ = 0.1873 [ 0.8998] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0718 [ -0.3449] + d_dipole_y/ = 0.1873 [ 0.8998] d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.0751 [ 0.3606] - d_dipole_y/ = -0.1833 [ -0.8804] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.1833 [ -0.8803] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.0751 [ 0.3606] - d_dipole_y/ = -0.1833 [ -0.8804] + d_dipole_y/ = -0.1833 [ -0.8803] d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = -0.1113 [ -0.5348] - d_dipole_y/ = -0.1166 [ -0.5600] + d_dipole_y/ = -0.1166 [ -0.5601] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.1113 [ -0.5348] - d_dipole_y/ = -0.1166 [ -0.5600] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.1166 [ -0.5601] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.0187 [ -0.0899] d_dipole_y/ = 0.0366 [ 0.1759] d_dipole_y/ = 0.0000 [ 0.0000] @@ -3165,31 +548,31 @@ Iterative solution of linear equations d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.0101 [ 0.0484] d_dipole_y/ = 0.0357 [ 0.1716] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0101 [ 0.0484] d_dipole_y/ = 0.0357 [ 0.1716] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.3359 [ 1.6134] - d_dipole_y/ = 0.1972 [ 0.9474] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.1973 [ 0.9477] + d_dipole_y/ = -0.0000 [ -0.0000] d_dipole_y/ = 0.3359 [ 1.6134] - d_dipole_y/ = 0.1972 [ 0.9474] + d_dipole_y/ = 0.1973 [ 0.9477] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.0650 [ -0.3123] d_dipole_y/ = -0.0308 [ -0.1477] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.0650 [ -0.3123] d_dipole_y/ = -0.0308 [ -0.1477] - d_dipole_y/ = -0.0000 [ -0.0000] - d_dipole_y/ = -0.0545 [ -0.2616] - d_dipole_y/ = -0.2571 [ -1.2348] + d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = -0.0545 [ -0.2615] + d_dipole_y/ = -0.2571 [ -1.2349] d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = -0.0545 [ -0.2616] - d_dipole_y/ = -0.2571 [ -1.2348] + d_dipole_y/ = -0.0545 [ -0.2615] + d_dipole_y/ = -0.2571 [ -1.2349] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.1556 [ -0.7472] d_dipole_y/ = 0.0151 [ 0.0724] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.1556 [ -0.7472] d_dipole_y/ = 0.0151 [ 0.0724] d_dipole_y/ = 0.0000 [ 0.0000] @@ -3198,10 +581,10 @@ Iterative solution of linear equations d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = 0.0558 [ 0.2682] d_dipole_y/ = 0.1157 [ 0.5557] - d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0274 [ 0.1315] d_dipole_z/ = 0.0000 [ 0.0000] @@ -3209,16 +592,16 @@ Iterative solution of linear equations d_dipole_z/ = 0.0274 [ 0.1315] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = -0.0909 [ -0.4366] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0909 [ -0.4365] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0909 [ -0.4366] + d_dipole_z/ = -0.0909 [ -0.4365] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0830 [ -0.3987] + d_dipole_z/ = -0.0830 [ -0.3988] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0830 [ -0.3987] + d_dipole_z/ = -0.0830 [ -0.3988] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0780 [ 0.3747] @@ -3233,10 +616,10 @@ Iterative solution of linear equations d_dipole_z/ = 0.0792 [ 0.3802] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = -0.0790 [ -0.3796] + d_dipole_z/ = -0.0790 [ -0.3794] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.0790 [ -0.3796] + d_dipole_z/ = -0.0790 [ -0.3794] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0804 [ 0.3860] @@ -3245,10 +628,10 @@ Iterative solution of linear equations d_dipole_z/ = 0.0804 [ 0.3860] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = -0.0000 [ -0.0000] - d_dipole_z/ = -0.2048 [ -0.9838] + d_dipole_z/ = -0.2049 [ -0.9840] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = -0.2048 [ -0.9838] + d_dipole_z/ = -0.2049 [ -0.9840] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0985 [ 0.4731] @@ -3258,7 +641,7 @@ Iterative solution of linear equations d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0944 [ 0.4532] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0944 [ 0.4532] @@ -3312,235 +695,235 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 6.04374D+01 - 2 1.45050D-01 5.88028D+01 - 3 -1.98560D-07 9.32378D-08 1.31742D+01 - 4 -7.00922D+00 1.31539D+00 1.25305D-07 6.04374D+01 - 5 1.31539D+00 8.54309D-01 -9.70138D-08 1.45051D-01 5.88028D+01 - 6 -7.48381D-08 1.02361D-07 -7.46919D-01 2.73232D-07 3.04188D-08 1.31742D+01 - 7 -2.21703D+01 1.15478D+01 5.89064D-08 1.76199D+00 -3.07969D+00 7.30546D-08 6.86232D+01 - 8 4.45985D+00 -1.74171D+01 -9.96654D-08 -9.06151D+00 -1.31709D+00 -9.33211D-08 4.62154D+00 6.31124D+01 - 9 -1.22586D-07 1.66312D-07 -5.54021D+00 1.72199D-07 -2.07285D-08 5.76233D-01 3.49001D-08 2.46905D-07 1.17733D+01 - 10 1.76199D+00 -3.07969D+00 -1.00534D-08 -2.21703D+01 1.15478D+01 1.47735D-09 -6.73464D-01 2.26192D+00 -4.92583D-08 6.86232D+01 - 11 -9.06151D+00 -1.31709D+00 8.76935D-08 4.45985D+00 -1.74171D+01 9.90397D-08 2.26193D+00 -6.38051D+00 8.79565D-08 4.62154D+00 - 12 -6.31840D-08 1.56099D-07 5.76233D-01 2.40784D-07 -3.94823D-08 -5.54021D+00 7.18267D-08 2.81560D-07 -5.95426D-01 -8.90806D-08 - 13 5.11189D+00 8.53427D-01 2.02327D-08 -2.64811D+01 -8.05834D+00 5.85967D-09 -1.28547D+01 1.13596D+00 6.29627D-08 -4.97370D+00 - 14 6.70443D+00 -4.60695D+00 1.28864D-07 -1.29249D+00 -1.28898D+01 5.27912D-08 -7.41509D+00 -3.14754D+01 -3.60873D-08 -4.89466D-01 - 15 1.33977D-07 -1.69699D-07 5.86587D-01 -2.62990D-07 2.65080D-09 -5.64467D+00 -6.69978D-08 -3.04940D-07 -5.20435D+00 1.25871D-07 - 16 -2.64811D+01 -8.05834D+00 -6.94112D-08 5.11189D+00 8.53427D-01 -8.48561D-08 -4.97370D+00 4.43990D+00 -5.44210D-09 -1.28547D+01 - 17 -1.29249D+00 -1.28898D+01 7.58657D-08 6.70443D+00 -4.60695D+00 3.43860D-10 -4.89466D-01 6.22994D+00 -8.00818D-08 -7.41509D+00 - 18 1.42321D-07 -1.52000D-07 -5.64467D+00 -2.44514D-07 1.81382D-08 5.86587D-01 -5.78346D-08 -3.18827D-07 5.39335D-01 1.25034D-07 - 19 -4.19853D+00 -3.86486D+00 -2.88864D-07 3.51241D-01 1.09722D-02 -1.14617D-07 -1.05255D+02 -3.16205D+01 1.69920D-07 3.00419D-01 - 20 6.73056D+00 2.87481D+00 -1.03327D-07 4.26941D-01 -1.50724D+00 -3.56368D-08 -3.16258D+01 -3.05524D+01 3.82459D-08 1.72450D-01 - 21 5.92956D-08 1.03806D-07 6.90095D-01 -3.98826D-08 -5.37055D-08 2.53480D+00 -7.70804D-09 2.53061D-08 -1.14693D+01 7.84772D-09 - 22 3.51240D-01 1.09719D-02 -2.89038D-07 -4.19853D+00 -3.86486D+00 -1.22326D-07 3.00420D-01 2.26305D-01 1.65949D-07 -1.05255D+02 - 23 4.26940D-01 -1.50724D+00 -6.44263D-08 6.73056D+00 2.87481D+00 -1.65483D-08 1.72450D-01 -1.44160D-01 3.14253D-08 -3.16258D+01 - 24 6.88298D-08 8.52717D-08 2.53480D+00 2.72958D-08 -8.71345D-08 6.90095D-01 8.36995D-09 7.96412D-08 -2.58687D-01 -5.45514D-09 - 25 4.30781D-02 -5.24130D-01 -1.14948D-08 -4.33613D+00 6.47257D+00 -9.37694D-08 2.61185D+00 -3.25973D+00 -1.97682D-07 -1.07008D+00 - 26 -9.70331D-01 -1.15598D+00 6.61931D-08 -4.02163D+00 3.68358D+00 1.14433D-07 8.13445D+00 -3.85904D+00 1.26509D-07 -7.35420D-01 - 27 7.82430D-08 -2.88556D-08 2.54249D+00 -1.34782D-07 -8.78528D-08 8.13625D-01 -3.86938D-08 -1.07807D-07 1.04352D+00 9.60295D-08 - 28 -4.33613D+00 6.47257D+00 2.74767D-07 4.30778D-02 -5.24130D-01 1.77465D-07 -1.07008D+00 -1.17383D+00 5.44220D-08 2.61185D+00 - 29 -4.02163D+00 3.68358D+00 -1.86223D-07 -9.70331D-01 -1.15598D+00 -1.33920D-07 -7.35420D-01 -4.41278D-01 -9.54796D-08 8.13445D+00 - 30 1.03456D-07 1.47595D-08 8.13625D-01 -1.13119D-07 -3.40509D-08 2.54249D+00 -7.41605D-08 -1.28806D-07 2.22042D+00 5.79845D-08 - 31 -1.82913D-02 1.29658D-01 -4.32117D-08 -1.02960D+01 -4.67903D+00 -1.08535D-08 -5.34827D-01 -7.17955D-02 1.99558D-08 5.38831D-01 - 32 -2.84578D-02 -5.03059D-01 1.08544D-09 -2.21551D+00 -1.97806D+01 -1.02418D-09 -1.40759D-01 8.43420D-01 -4.24909D-08 5.46570D-01 - 33 1.38629D-09 -6.82021D-08 -8.16117D-02 -2.10903D-08 4.69346D-08 -5.28407D+00 -1.05449D-08 -3.68832D-08 5.74076D-01 3.05336D-08 - 34 -1.02960D+01 -4.67903D+00 -4.60347D-08 -1.82912D-02 1.29658D-01 -1.39574D-08 5.38831D-01 2.66574D+00 1.85253D-08 -5.34827D-01 - 35 -2.21551D+00 -1.97806D+01 7.04721D-08 -2.84579D-02 -5.03059D-01 6.99842D-08 5.46570D-01 -3.70762D+00 3.58228D-08 -1.40759D-01 - 36 -3.15169D-08 -7.81069D-08 -5.28407D+00 -5.10200D-08 4.18063D-08 -8.16117D-02 -2.18730D-08 -5.72149D-08 3.30916D-01 1.46463D-08 - 37 5.14058D-02 1.70454D-02 -1.06240D-08 -6.98753D-01 1.07914D+00 -5.28033D-08 -4.54977D-02 4.80501D-02 -1.16346D-07 4.29257D-01 - 38 2.18947D-02 4.68823D-02 -1.62167D-08 -9.13405D+00 -1.91320D+00 -1.06689D-08 -4.89743D-01 7.72583D-02 -3.09356D-08 -6.41417D-01 - 39 3.01331D-08 2.22151D-08 2.88618D-02 -2.45873D-08 -6.08756D-08 6.69679D-01 8.49632D-09 -7.06820D-08 7.29552D-04 -5.53772D-09 - 40 -6.98753D-01 1.07914D+00 1.71771D-07 5.14057D-02 1.70454D-02 1.33464D-07 4.29257D-01 7.01770D-01 2.69711D-08 -4.54975D-02 - 41 -9.13405D+00 -1.91320D+00 2.54999D-08 2.18947D-02 4.68823D-02 2.76547D-08 -6.41417D-01 5.13507D-01 3.23033D-08 -4.89743D-01 - 42 7.53833D-08 3.64598D-08 6.69679D-01 -5.04668D-08 -3.08023D-08 2.88618D-02 -2.11808D-08 -8.45161D-09 -2.50492D-01 3.32307D-08 - 43 6.92477D-03 -1.62180D-01 2.35219D-08 1.44630D+00 1.09117D+00 2.50554D-08 -5.20744D-02 2.47134D-01 2.61649D-09 8.62197D-02 - 44 7.75861D-02 1.51943D-01 9.21846D-09 1.79281D+00 -4.01849D+00 -1.08044D-08 1.20644D-01 -1.41695D-01 -3.14659D-08 -5.87576D-01 - 45 -4.48029D-08 -3.33466D-08 -3.41806D-03 -1.95886D-08 1.62830D-08 4.57948D-01 4.21742D-09 -3.91801D-08 -3.83696D-02 -1.05214D-08 - 46 1.44630D+00 1.09117D+00 -1.07047D-09 6.92476D-03 -1.62180D-01 6.71131D-10 8.62197D-02 -5.93063D-01 -2.98132D-08 -5.20744D-02 - 47 1.79281D+00 -4.01849D+00 4.64704D-08 7.75860D-02 1.51943D-01 2.51356D-08 -5.87576D-01 2.41124D-01 -4.08063D-09 1.20644D-01 - 48 1.85825D-08 -3.04787D-08 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45 46 47 48 49 50 ----- ----- ----- ----- ----- - 41 8.59877D+01 - 42 -1.94794D-08 3.00143D+01 - 43 -8.48281D-03 6.64229D-08 7.25694D+01 - 44 -1.90884D-02 -3.64632D-08 -8.85231D+00 7.42922D+01 - 45 8.31118D-09 -1.30282D-03 -1.08628D-07 4.72834D-08 9.49641D+00 - 46 9.25775D+00 3.18580D-08 2.22369D-02 -4.07841D-02 -9.72105D-09 7.25694D+01 - 47 2.37434D+00 -4.59394D-08 -4.07838D-02 1.73309D-02 2.82797D-09 -8.85231D+00 7.42922D+01 - 48 7.18009D-09 1.65020D+00 1.91933D-08 8.47986D-09 9.51568D-04 3.83901D-08 -1.63687D-07 9.49641D+00 - 49 -2.48625D-02 -2.37447D-07 -1.15044D+02 -1.70499D+01 3.05336D-10 -2.01879D-02 -2.89283D-02 -2.75795D-08 4.10717D+02 - 50 -4.67393D-03 -2.29367D-07 -1.76171D+01 -2.32521D+01 -1.92346D-09 -3.97285D-04 2.03490D-03 6.47973D-09 6.01949D+01 7.17964D+01 - 51 5.30282D-08 2.79946D-03 2.76870D-08 -9.37257D-08 -1.11505D+01 -2.66694D-07 5.29599D-08 -7.94268D-04 1.39314D-08 1.98331D-07 - 52 2.24282D+00 -1.94074D-07 -2.01879D-02 -2.89286D-02 2.96469D-08 -1.15044D+02 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60 1.19751D-07 -9.19877D+00 3.96170D-08 -7.11430D-08 -4.26045D-03 -9.48601D-08 1.38612D-08 -1.02017D+01 2.76559D-08 1.89551D-07 51 52 53 54 55 56 57 58 59 60 ----- ----- ----- ----- ----- - 51 2.48893D+01 - 52 -4.07827D-09 4.10717D+02 - 53 -1.77128D-08 6.01949D+01 7.17964D+01 - 54 1.87383D-02 3.58652D-07 -2.11651D-07 2.48893D+01 - 55 2.12190D-08 3.18446D-02 -1.57957D-03 2.29435D-08 9.18444D+01 - 56 2.96683D-08 3.17516D-02 5.09667D-03 -5.38555D-08 9.99955D+01 3.89499D+02 - 57 2.20895D+00 2.43599D-07 -2.09600D-07 -2.04472D-02 1.14605D-07 -9.76479D-09 2.48347D+01 - 58 -6.55967D-09 -1.13611D+00 -2.96573D+01 -3.46051D-08 -1.36546D-02 -1.77519D-02 4.45420D-08 9.18444D+01 - 59 3.07732D-08 7.45709D+00 1.82252D+00 -5.38346D-08 -1.77429D-02 -2.31206D-02 1.27547D-07 9.99955D+01 3.89499D+02 - 60 -2.04472D-02 2.37798D-07 -2.39748D-07 2.20895D+00 1.84399D-07 2.93876D-08 2.76931D-02 -1.41354D-07 -8.91166D-08 2.48347D+01 + 51 2.48883D+01 + 52 5.66170D-08 4.10714D+02 + 53 2.60541D-08 6.01944D+01 7.17950D+01 + 54 1.87382D-02 2.99451D-07 -2.23199D-07 2.48883D+01 + 55 -3.95488D-08 3.18432D-02 -1.58002D-03 9.36615D-08 9.18431D+01 + 56 -1.71022D-08 3.17502D-02 5.09607D-03 2.42595D-08 9.99948D+01 3.89497D+02 + 57 2.20870D+00 1.59467D-07 -2.54573D-07 -2.04470D-02 1.63913D-07 8.12515D-08 2.48339D+01 + 58 -6.28116D-08 -1.13596D+00 -2.96567D+01 5.88705D-08 -1.36540D-02 -1.77510D-02 5.18462D-08 9.18431D+01 + 59 -3.34808D-08 7.45709D+00 1.82264D+00 -5.21509D-09 -1.77421D-02 -2.31193D-02 1.41379D-07 9.99948D+01 3.89497D+02 + 60 -2.04471D-02 1.59670D-07 -2.54304D-07 2.20870D+00 1.80819D-07 1.31217D-07 2.76930D-02 -1.51281D-07 -7.31840D-08 2.48339D+01 @@ -3551,653 +934,653 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -9.87 -1.35 3.25 6.84 9.13 17.94 + Frequency -9.92 -1.35 3.25 6.84 9.12 17.92 - 1 0.00000 -0.00001 -0.08510 0.02117 -0.04865 0.00000 - 2 0.00000 0.00000 0.02112 0.08511 0.00812 -0.00000 - 3 0.03224 0.08767 -0.00001 0.00000 0.00000 0.04608 + 1 0.00000 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-0.00000 - 28 -0.20600 0.20191 -0.47840 -0.47998 -0.00498 0.00614 - 29 0.16656 -0.16430 0.39220 0.39319 0.00363 -0.00464 + Frequency 3447.88 3451.35 3471.32 3474.29 3546.60 3546.62 + + 1 0.00118 0.00257 -0.00372 -0.00146 -0.00015 -0.00016 + 2 -0.00216 -0.00161 0.00002 -0.00203 0.00032 0.00032 + 3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 4 0.00118 -0.00257 -0.00372 0.00146 -0.00015 0.00016 + 5 -0.00216 0.00161 0.00002 0.00203 0.00032 -0.00032 + 6 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 7 -0.05177 -0.05188 0.02224 -0.02230 0.00003 0.00010 + 8 -0.01792 -0.01832 0.01128 -0.01081 -0.00002 0.00008 + 9 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 10 -0.05177 0.05188 0.02224 0.02230 0.00003 -0.00010 + 11 -0.01792 0.01832 0.01128 0.01081 -0.00002 -0.00008 + 12 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 13 0.01904 0.01827 0.04224 -0.04266 -0.00032 0.00042 + 14 -0.01193 -0.01192 -0.03625 0.03639 0.00026 -0.00037 + 15 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 + 16 0.01904 -0.01827 0.04224 0.04266 -0.00032 -0.00042 + 17 -0.01193 0.01192 -0.03625 -0.03639 0.00026 0.00037 + 18 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + 19 0.58124 0.58283 -0.24588 0.24125 0.00015 -0.00072 + 20 0.21356 0.21457 -0.09207 0.08969 -0.00006 -0.00029 + 21 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 + 22 0.58124 -0.58283 -0.24588 -0.24125 0.00015 0.00072 + 23 0.21356 -0.21457 -0.09207 -0.08969 -0.00006 0.00029 + 24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + 25 -0.20615 -0.20206 -0.47833 0.47992 0.00498 -0.00614 + 26 0.16669 0.16442 0.39214 -0.39313 -0.00363 0.00464 + 27 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + 28 -0.20615 0.20206 -0.47833 -0.47992 0.00498 0.00614 + 29 0.16669 -0.16442 0.39214 0.39313 -0.00363 -0.00464 30 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - 31 0.00193 -0.00209 0.00005 -0.00072 0.00316 0.00317 - 32 0.00028 -0.00041 -0.00015 -0.00004 0.00067 0.00067 - 33 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - 34 0.00193 0.00209 0.00005 0.00072 0.00316 -0.00317 - 35 0.00028 0.00041 -0.00015 0.00004 0.00067 -0.00067 - 36 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 - 37 -0.02044 0.02369 0.00260 0.00566 -0.03650 -0.03661 - 38 -0.00351 0.00486 0.00117 0.00001 -0.00653 -0.00655 - 39 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 - 40 -0.02044 -0.02369 0.00260 -0.00566 -0.03650 0.03661 - 41 -0.00351 -0.00486 0.00117 -0.00001 -0.00653 0.00655 - 42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 43 -0.00006 0.00030 -0.00022 0.00043 0.05034 0.05033 - 44 -0.00053 -0.00071 -0.00095 0.00093 0.04415 0.04414 - 45 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 - 46 -0.00006 -0.00030 -0.00022 -0.00043 0.05034 -0.05034 - 47 -0.00053 0.00071 -0.00095 -0.00093 0.04415 -0.04415 - 48 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 - 49 -0.00358 -0.00515 -0.00295 0.00049 -0.46702 -0.46701 - 50 -0.00086 -0.00110 -0.00092 0.00049 -0.07799 -0.07798 - 51 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 - 52 -0.00358 0.00515 -0.00295 -0.00049 -0.46699 0.46704 - 53 -0.00086 0.00110 -0.00092 -0.00049 -0.07798 0.07799 - 54 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 - 55 0.00231 0.00193 0.00303 -0.00301 -0.13352 -0.13349 - 56 0.00819 0.00590 0.00988 -0.01061 -0.44633 -0.44626 - 57 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 - 58 0.00231 -0.00193 0.00303 0.00301 -0.13351 0.13350 - 59 0.00819 -0.00590 0.00988 0.01061 -0.44630 0.44629 - 60 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 + 31 0.00193 -0.00209 0.00005 -0.00073 -0.00316 0.00317 + 32 0.00028 -0.00041 -0.00015 -0.00004 -0.00067 0.00067 + 33 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + 34 0.00193 0.00209 0.00005 0.00073 -0.00316 -0.00317 + 35 0.00028 0.00041 -0.00015 0.00004 -0.00067 -0.00067 + 36 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 37 -0.02045 0.02369 0.00261 0.00567 0.03650 -0.03663 + 38 -0.00351 0.00486 0.00117 0.00001 0.00653 -0.00655 + 39 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 + 40 -0.02045 -0.02369 0.00261 -0.00567 0.03652 0.03661 + 41 -0.00351 -0.00486 0.00117 -0.00001 0.00653 0.00655 + 42 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 + 43 -0.00006 0.00030 -0.00022 0.00043 -0.05033 0.05034 + 44 -0.00053 -0.00071 -0.00095 0.00093 -0.04414 0.04415 + 45 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 46 -0.00006 -0.00030 -0.00022 -0.00043 -0.05035 -0.05033 + 47 -0.00053 0.00071 -0.00095 -0.00093 -0.04416 -0.04414 + 48 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 49 -0.00357 -0.00515 -0.00295 0.00048 0.46692 -0.46711 + 50 -0.00086 -0.00110 -0.00092 0.00049 0.07797 -0.07800 + 51 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + 52 -0.00357 0.00515 -0.00295 -0.00048 0.46709 0.46694 + 53 -0.00086 0.00110 -0.00092 -0.00049 0.07800 0.07797 + 54 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + 55 0.00231 0.00194 0.00303 -0.00301 0.13349 -0.13352 + 56 0.00819 0.00591 0.00987 -0.01061 0.44623 -0.44635 + 57 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + 58 0.00231 -0.00194 0.00303 0.00301 0.13354 0.13347 + 59 0.00819 -0.00590 0.00987 0.01061 0.44639 0.44619 + 60 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 @@ -4205,66 +1588,66 @@ Iterative solution of linear equations Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -9.867 || 0.000 -0.000 -0.000 + 1 -9.919 || 0.000 -0.000 -0.000 2 -1.353 || 0.000 -0.000 0.000 3 3.249 || 0.000 -0.000 -0.000 4 6.841 || -0.000 0.000 0.000 - 5 9.128 || -0.000 0.000 -0.000 - 6 17.936 || -0.000 0.000 0.000 - 7 49.034 || 0.000 0.000 0.027 - 8 81.318 || -0.000 -0.000 -0.000 - 9 151.708 || 0.000 -0.000 -0.091 + 5 9.117 || -0.000 0.000 -0.000 + 6 17.916 || -0.000 0.000 0.000 + 7 49.008 || -0.000 0.000 0.027 + 8 81.293 || -0.000 0.000 -0.000 + 9 151.697 || 0.000 -0.000 -0.091 10 181.054 || 0.031 -0.073 0.000 11 265.748 || 0.000 -0.000 0.000 - 12 301.273 || -0.000 0.000 0.000 - 13 407.919 || 0.000 -0.000 0.000 - 14 424.395 || 0.000 -0.000 -0.049 - 15 468.983 || 0.000 -0.000 0.372 - 16 487.924 || 0.018 -0.214 0.000 - 17 578.923 || -0.000 0.000 0.000 - 18 657.872 || 0.000 0.000 -0.000 - 19 673.471 || 0.000 -0.000 -0.000 - 20 707.330 || 0.000 0.000 -0.105 - 21 735.119 || -0.024 0.319 -0.000 - 22 810.690 || -0.000 0.000 -0.000 - 23 862.507 || -0.000 0.000 -0.000 - 24 893.972 || -0.000 0.000 0.000 - 25 896.429 || 0.000 -0.000 0.788 - 26 980.893 || -0.000 0.000 -0.000 - 27 980.995 || 0.000 -0.000 0.930 - 28 1017.881 || 0.000 -0.000 0.000 - 29 1036.472 || 0.000 0.000 -0.013 - 30 1073.557 || 0.014 -0.106 0.000 - 31 1102.050 || 0.034 0.456 0.000 - 32 1107.676 || -0.000 0.000 -0.558 - 33 1107.831 || 0.000 -0.000 -0.000 - 34 1110.642 || -0.000 -0.000 0.000 - 35 1203.738 || -0.090 0.165 0.000 - 36 1260.972 || 0.000 0.000 0.000 - 37 1284.271 || 0.024 0.025 -0.000 - 38 1296.187 || 0.000 0.000 0.000 - 39 1350.012 || -0.050 -0.460 -0.000 - 40 1398.572 || 0.000 -0.000 -0.000 - 41 1422.098 || -0.086 0.440 0.000 - 42 1427.463 || -0.000 -0.000 0.000 - 43 1514.545 || 0.648 0.167 -0.000 - 44 1565.520 || -0.000 -0.000 -0.000 - 45 1575.253 || 0.082 0.084 0.000 - 46 1639.662 || -0.039 0.601 -0.000 - 47 1690.892 || -0.000 -0.000 0.000 - 48 1738.512 || -0.000 -0.000 -0.000 - 49 1814.824 || 0.000 -0.000 0.000 - 50 1815.797 || -0.188 -0.009 0.000 - 51 3394.049 || 0.362 -1.487 0.000 - 52 3394.769 || -0.000 0.000 -0.000 - 53 3432.813 || 0.068 -0.287 0.000 - 54 3432.857 || -0.000 0.000 0.000 - 55 3447.869 || 0.173 0.028 -0.000 - 56 3451.342 || -0.000 0.000 0.000 - 57 3471.325 || -0.347 0.112 0.000 - 58 3474.289 || 0.000 -0.000 -0.000 - 59 3546.614 || 0.012 -0.020 0.000 - 60 3546.627 || 0.000 -0.000 0.000 + 12 301.268 || 0.000 -0.000 -0.000 + 13 407.922 || 0.000 -0.000 0.000 + 14 424.393 || 0.000 -0.000 -0.049 + 15 468.979 || -0.000 0.000 0.372 + 16 487.926 || -0.018 0.214 0.000 + 17 578.924 || -0.000 0.000 0.000 + 18 657.869 || 0.000 -0.000 -0.000 + 19 673.473 || -0.000 -0.000 -0.000 + 20 707.330 || 0.000 -0.000 -0.105 + 21 735.120 || -0.024 0.319 -0.000 + 22 810.690 || -0.000 0.000 0.000 + 23 862.508 || -0.000 0.000 -0.000 + 24 893.976 || -0.000 0.000 -0.000 + 25 896.431 || 0.000 -0.000 0.788 + 26 980.875 || -0.000 0.000 0.000 + 27 980.976 || -0.000 0.000 0.930 + 28 1017.887 || -0.000 0.000 -0.000 + 29 1036.478 || -0.000 0.000 -0.013 + 30 1073.560 || 0.014 -0.106 -0.000 + 31 1102.049 || 0.034 0.456 0.000 + 32 1107.686 || 0.000 0.000 -0.558 + 33 1107.841 || -0.000 0.000 -0.000 + 34 1110.640 || -0.000 -0.000 0.000 + 35 1203.742 || -0.090 0.165 0.000 + 36 1260.980 || -0.000 0.000 0.000 + 37 1284.279 || 0.024 0.025 -0.000 + 38 1296.192 || 0.000 0.000 0.000 + 39 1350.011 || -0.050 -0.460 -0.000 + 40 1398.579 || 0.000 0.000 -0.000 + 41 1422.110 || -0.086 0.440 -0.000 + 42 1427.475 || -0.000 -0.000 0.000 + 43 1514.547 || 0.648 0.167 -0.000 + 44 1565.513 || -0.000 -0.000 -0.000 + 45 1575.248 || 0.081 0.084 0.000 + 46 1639.667 || -0.039 0.601 -0.000 + 47 1690.893 || -0.000 -0.000 0.000 + 48 1738.514 || -0.000 -0.000 -0.000 + 49 1814.825 || 0.000 -0.000 0.000 + 50 1815.798 || -0.188 -0.009 0.000 + 51 3394.040 || -0.362 1.486 -0.000 + 52 3394.760 || 0.000 -0.000 -0.000 + 53 3432.829 || -0.068 0.287 0.000 + 54 3432.873 || 0.000 -0.000 0.000 + 55 3447.880 || 0.173 0.028 -0.000 + 56 3451.354 || -0.000 0.000 0.000 + 57 3471.324 || -0.347 0.112 0.000 + 58 3474.287 || 0.000 -0.000 -0.000 + 59 3546.603 || 0.012 -0.020 -0.000 + 60 3546.616 || -0.000 0.000 0.000 ---------------------------------------------------------------------------- @@ -4275,66 +1658,66 @@ Iterative solution of linear equations Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -9.867 || 0.000000 0.000 0.000 0.000 + 1 -9.919 || 0.000000 0.000 0.000 0.000 2 -1.353 || 0.000000 0.000 0.000 0.000 3 3.249 || 0.000000 0.000 0.000 0.000 4 6.841 || 0.000000 0.000 0.000 0.000 - 5 9.128 || 0.000000 0.000 0.000 0.000 - 6 17.936 || 0.000000 0.000 0.000 0.000 - 7 49.034 || 0.000031 0.001 0.030 0.068 - 8 81.318 || 0.000000 0.000 0.000 0.000 - 9 151.708 || 0.000359 0.008 0.350 0.796 + 5 9.117 || 0.000000 0.000 0.000 0.000 + 6 17.916 || 0.000000 0.000 0.000 0.000 + 7 49.008 || 0.000030 0.001 0.030 0.068 + 8 81.293 || 0.000000 0.000 0.000 0.000 + 9 151.697 || 0.000359 0.008 0.350 0.797 10 181.054 || 0.000273 0.006 0.266 0.607 11 265.748 || 0.000000 0.000 0.000 0.000 - 12 301.273 || 0.000000 0.000 0.000 0.000 - 13 407.919 || 0.000000 0.000 0.000 0.000 - 14 424.395 || 0.000104 0.002 0.101 0.230 - 15 468.983 || 0.006013 0.139 5.862 13.348 - 16 487.924 || 0.001991 0.046 1.941 4.420 - 17 578.923 || 0.000000 0.000 0.000 0.000 - 18 657.872 || 0.000000 0.000 0.000 0.000 - 19 673.471 || 0.000000 0.000 0.000 0.000 - 20 707.330 || 0.000476 0.011 0.464 1.057 - 21 735.119 || 0.004427 0.102 4.316 9.827 + 12 301.268 || 0.000000 0.000 0.000 0.000 + 13 407.922 || 0.000000 0.000 0.000 0.000 + 14 424.393 || 0.000104 0.002 0.101 0.230 + 15 468.979 || 0.006013 0.139 5.861 13.347 + 16 487.926 || 0.001992 0.046 1.942 4.421 + 17 578.924 || 0.000000 0.000 0.000 0.000 + 18 657.869 || 0.000000 0.000 0.000 0.000 + 19 673.473 || 0.000000 0.000 0.000 0.000 + 20 707.330 || 0.000476 0.011 0.464 1.058 + 21 735.120 || 0.004427 0.102 4.316 9.828 22 810.690 || 0.000000 0.000 0.000 0.000 - 23 862.507 || 0.000000 0.000 0.000 0.000 - 24 893.972 || 0.000000 0.000 0.000 0.000 - 25 896.429 || 0.026921 0.621 26.244 59.759 - 26 980.893 || 0.000000 0.000 0.000 0.000 - 27 980.995 || 0.037511 0.865 36.567 83.267 - 28 1017.881 || 0.000000 0.000 0.000 0.000 - 29 1036.472 || 0.000007 0.000 0.007 0.016 - 30 1073.557 || 0.000499 0.012 0.486 1.108 - 31 1102.050 || 0.009062 0.209 8.834 20.117 - 32 1107.676 || 0.013506 0.312 13.166 29.980 - 33 1107.831 || 0.000000 0.000 0.000 0.000 - 34 1110.642 || 0.000000 0.000 0.000 0.000 - 35 1203.738 || 0.001529 0.035 1.491 3.394 - 36 1260.972 || 0.000000 0.000 0.000 0.000 - 37 1284.271 || 0.000054 0.001 0.052 0.119 - 38 1296.187 || 0.000000 0.000 0.000 0.000 - 39 1350.012 || 0.009260 0.214 9.027 20.555 - 40 1398.572 || 0.000000 0.000 0.000 0.000 - 41 1422.098 || 0.008709 0.201 8.490 19.333 - 42 1427.463 || 0.000000 0.000 0.000 0.000 - 43 1514.545 || 0.019391 0.447 18.903 43.044 - 44 1565.520 || 0.000000 0.000 0.000 0.000 - 45 1575.253 || 0.000597 0.014 0.582 1.325 - 46 1639.662 || 0.015700 0.362 15.305 34.850 - 47 1690.892 || 0.000000 0.000 0.000 0.000 - 48 1738.512 || 0.000000 0.000 0.000 0.000 - 49 1814.824 || 0.000000 0.000 0.000 0.000 - 50 1815.797 || 0.001538 0.035 1.500 3.415 - 51 3394.049 || 0.101455 2.341 98.903 225.212 - 52 3394.769 || 0.000000 0.000 0.000 0.000 - 53 3432.813 || 0.003768 0.087 3.673 8.363 - 54 3432.857 || 0.000000 0.000 0.000 0.000 - 55 3447.869 || 0.001332 0.031 1.299 2.958 - 56 3451.342 || 0.000000 0.000 0.000 0.000 - 57 3471.325 || 0.005757 0.133 5.613 12.780 - 58 3474.289 || 0.000000 0.000 0.000 0.000 - 59 3546.614 || 0.000023 0.001 0.023 0.052 - 60 3546.627 || 0.000000 0.000 0.000 0.000 + 23 862.508 || 0.000000 0.000 0.000 0.000 + 24 893.976 || 0.000000 0.000 0.000 0.000 + 25 896.431 || 0.026917 0.621 26.240 59.752 + 26 980.875 || 0.000000 0.000 0.000 0.000 + 27 980.976 || 0.037515 0.866 36.572 83.278 + 28 1017.887 || 0.000000 0.000 0.000 0.000 + 29 1036.478 || 0.000007 0.000 0.007 0.016 + 30 1073.560 || 0.000499 0.012 0.487 1.108 + 31 1102.049 || 0.009063 0.209 8.835 20.119 + 32 1107.686 || 0.013502 0.312 13.163 29.973 + 33 1107.841 || 0.000000 0.000 0.000 0.000 + 34 1110.640 || 0.000000 0.000 0.000 0.000 + 35 1203.742 || 0.001529 0.035 1.490 3.394 + 36 1260.980 || 0.000000 0.000 0.000 0.000 + 37 1284.279 || 0.000054 0.001 0.052 0.119 + 38 1296.192 || 0.000000 0.000 0.000 0.000 + 39 1350.011 || 0.009259 0.214 9.026 20.554 + 40 1398.579 || 0.000000 0.000 0.000 0.000 + 41 1422.110 || 0.008710 0.201 8.491 19.336 + 42 1427.475 || 0.000000 0.000 0.000 0.000 + 43 1514.547 || 0.019393 0.447 18.906 43.050 + 44 1565.513 || 0.000000 0.000 0.000 0.000 + 45 1575.248 || 0.000596 0.014 0.581 1.324 + 46 1639.667 || 0.015697 0.362 15.302 34.844 + 47 1690.893 || 0.000000 0.000 0.000 0.000 + 48 1738.514 || 0.000000 0.000 0.000 0.000 + 49 1814.825 || 0.000000 0.000 0.000 0.000 + 50 1815.798 || 0.001539 0.036 1.500 3.416 + 51 3394.040 || 0.101446 2.340 98.894 225.193 + 52 3394.760 || 0.000000 0.000 0.000 0.000 + 53 3432.829 || 0.003775 0.087 3.680 8.380 + 54 3432.873 || 0.000000 0.000 0.000 0.000 + 55 3447.880 || 0.001331 0.031 1.297 2.954 + 56 3451.354 || 0.000000 0.000 0.000 0.000 + 57 3471.324 || 0.005759 0.133 5.614 12.783 + 58 3474.287 || 0.000000 0.000 0.000 0.000 + 59 3546.603 || 0.000023 0.001 0.023 0.052 + 60 3546.616 || 0.000000 0.000 0.000 0.000 ---------------------------------------------------------------------------- @@ -4344,7 +1727,7 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.6954D-33 + Projected Nuclear Hessian trans-rot subspace norm:1.8124D-33 (should be close to zero!) -------------------------------------------------------- @@ -4355,235 +1738,235 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- 1 6.04379D+01 - 2 1.45070D-01 5.88027D+01 - 3 -1.83457D-07 8.47636D-08 1.31747D+01 - 4 -7.00966D+00 1.31534D+00 1.39564D-07 6.04379D+01 - 5 1.31535D+00 8.54294D-01 -1.00583D-07 1.45070D-01 5.88027D+01 - 6 -8.02482D-08 9.24390D-08 -7.47350D-01 2.63238D-07 2.36488D-08 1.31747D+01 - 7 -2.21706D+01 1.15478D+01 7.16920D-08 1.76228D+00 -3.07982D+00 6.49161D-08 6.86228D+01 - 8 4.45971D+00 -1.74172D+01 -7.79202D-08 -9.06143D+00 -1.31704D+00 -7.26655D-08 4.62189D+00 6.31121D+01 - 9 -1.14460D-07 1.49614D-07 -5.54097D+00 1.75142D-07 -3.12760D-08 5.77012D-01 3.45029D-08 2.59215D-07 1.17720D+01 - 10 1.76228D+00 -3.07982D+00 -1.24524D-08 -2.21706D+01 1.15478D+01 -1.76021D-08 -6.73246D-01 2.26146D+00 -7.17612D-08 6.86228D+01 - 11 -9.06143D+00 -1.31704D+00 3.62290D-08 4.45971D+00 -1.74172D+01 5.17215D-08 2.26147D+00 -6.38033D+00 2.44113D-08 4.62189D+00 - 12 -6.49012D-08 1.40081D-07 5.77012D-01 2.20321D-07 -5.04950D-08 -5.54097D+00 6.75348D-08 2.90268D-07 -5.94074D-01 -1.03789D-07 - 13 5.11168D+00 8.53456D-01 -2.34372D-08 -2.64809D+01 -8.05825D+00 -5.36927D-08 -1.28545D+01 1.13599D+00 -2.34044D-09 -4.97396D+00 - 14 6.70471D+00 -4.60716D+00 1.06145D-07 -1.29276D+00 -1.28897D+01 2.44066D-08 -7.41466D+00 -3.14760D+01 -6.71816D-08 -4.89956D-01 - 15 9.61308D-08 -1.47178D-07 5.85676D-01 -2.86313D-07 2.68597D-08 -5.64376D+00 -1.06531D-07 -2.45014D-07 -5.20672D+00 7.37456D-08 - 16 -2.64809D+01 -8.05825D+00 -5.91489D-08 5.11168D+00 8.53456D-01 -9.15133D-08 -4.97396D+00 4.43996D+00 -1.14614D-08 -1.28545D+01 - 17 -1.29276D+00 -1.28897D+01 6.70327D-08 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-2.83531D+01 -1.09348D+02 7.19122D-08 3.00253D-02 3.83244D-03 + 60 9.43141D-08 -9.21250D+00 -2.47219D-08 -5.60326D-08 -2.85161D-03 -1.16448D-07 1.10343D-07 -1.02031D+01 3.04679D-08 1.78875D-07 51 52 53 54 55 56 57 58 59 60 ----- ----- ----- ----- ----- - 51 2.48999D+01 - 52 2.28013D-07 4.10725D+02 - 53 4.80712D-08 6.01956D+01 7.17942D+01 - 54 8.08829D-03 1.74936D-07 -1.82272D-07 2.48999D+01 - 55 -3.88355D-08 2.99912D-02 -3.46893D-04 7.37587D-08 9.18355D+01 - 56 -9.54793D-08 3.00177D-02 3.82905D-03 6.61662D-08 9.99973D+01 3.89500D+02 - 57 2.21100D+00 3.01886D-07 -1.85609D-07 -2.25627D-02 8.70757D-08 5.79367D-10 2.48221D+01 - 58 3.50152D-08 -1.13419D+00 -2.96591D+01 7.17444D-08 -4.50989D-03 -1.94538D-02 6.65005D-08 9.18355D+01 - 59 -1.17396D-07 7.45815D+00 1.82230D+00 1.01794D-07 -1.94468D-02 -2.26033D-02 1.00800D-07 9.99973D+01 3.89500D+02 - 60 -2.25627D-02 1.93744D-07 -1.46880D-07 2.21100D+00 1.70337D-07 3.59233D-08 4.02774D-02 -4.97856D-08 -3.29244D-08 2.48221D+01 + 51 2.48989D+01 + 52 2.26329D-07 4.10722D+02 + 53 9.46992D-08 6.01951D+01 7.17929D+01 + 54 8.02291D-03 1.37094D-07 -1.97163D-07 2.48989D+01 + 55 -6.76629D-08 3.00002D-02 -3.60849D-04 1.05361D-07 9.18342D+01 + 56 -7.89450D-08 3.00266D-02 3.83231D-03 7.11218D-08 9.99966D+01 3.89498D+02 + 57 2.21075D+00 1.96505D-07 -2.37229D-07 -2.25616D-02 1.35227D-07 1.15370D-07 2.48213D+01 + 58 -2.45083D-08 -1.13405D+00 -2.96585D+01 8.74113D-08 -4.51994D-03 -1.94394D-02 9.78836D-08 9.18342D+01 + 59 -1.17397D-07 7.45814D+00 1.82241D+00 8.59016D-08 -1.94325D-02 -2.26017D-02 1.49371D-07 9.99966D+01 3.89498D+02 + 60 -2.25617D-02 1.19397D-07 -1.57679D-07 2.21075D+00 1.51433D-07 9.60317D-08 4.02254D-02 -1.36635D-07 -5.97158D-08 2.48213D+01 center of mass -------------- @@ -4609,10 +1992,10 @@ Iterative solution of linear equations Thermal correction to Energy = 116.660 kcal/mol ( 0.185909 au) Thermal correction to Enthalpy = 117.252 kcal/mol ( 0.186853 au) - Total Entropy = 91.888 cal/mol-K + Total Entropy = 91.890 cal/mol-K - Translational = 40.484 cal/mol-K (mol. weight = 130.0782) - Rotational = 28.131 cal/mol-K (symmetry # = 2) - - Vibrational = 23.274 cal/mol-K + - Vibrational = 23.276 cal/mol-K Cv (constant volume heat capacity) = 33.522 cal/mol-K - Translational = 2.979 cal/mol-K @@ -4628,653 +2011,653 @@ Iterative solution of linear equations 1 2 3 4 5 6 - P.Frequency -0.00 -0.00 -0.00 -0.00 0.00 0.00 - - 1 -0.10019 -0.00094 -0.00000 -0.00000 -0.00000 0.00340 - 2 0.00294 0.08783 0.00000 0.00000 0.00000 -0.00554 - 3 0.00000 -0.00000 -0.08657 0.05045 0.02956 0.00000 - 4 -0.05598 0.00113 0.00000 0.00000 0.00000 -0.08316 - 5 -0.00447 0.08749 -0.00000 -0.00000 -0.00000 0.00895 - 6 0.00000 -0.00000 -0.00138 0.10121 -0.02584 0.00000 - 7 -0.08573 -0.00027 -0.00000 -0.00000 -0.00000 -0.02492 - 8 0.01982 0.08862 0.00000 0.00000 0.00000 -0.03859 - 9 0.00000 -0.00000 -0.04730 0.07079 0.12887 0.00000 - 10 -0.07044 0.00045 0.00000 0.00000 0.00000 -0.05485 - 11 -0.02135 0.08670 -0.00000 -0.00000 -0.00000 0.04200 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-0.00291 -0.00074 0.46701 0.46710 + 53 0.00087 0.00110 -0.00091 -0.00053 0.07798 0.07800 + 54 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + 55 -0.00232 0.00193 0.00304 -0.00291 0.13352 -0.13348 + 56 -0.00822 0.00589 0.00990 -0.01015 0.44631 -0.44621 + 57 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 + 58 -0.00232 -0.00193 0.00304 0.00291 0.13352 0.13347 + 59 -0.00822 -0.00589 0.00990 0.01015 0.44633 0.44619 + 60 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 @@ -5282,66 +2665,66 @@ Iterative solution of linear equations Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || 0.000 -0.000 0.000 - 2 -0.000 || 0.000 0.000 -0.000 + 1 -0.000 || -0.000 0.000 -0.000 + 2 -0.000 || 0.000 -0.000 -0.000 3 -0.000 || 0.000 0.000 -0.000 - 4 -0.000 || -0.000 -0.000 -0.000 - 5 0.000 || -0.000 0.000 -0.000 - 6 0.000 || 0.000 -0.000 0.000 - 7 49.036 || 0.000 0.000 0.027 - 8 81.584 || -0.000 -0.000 -0.000 - 9 151.709 || 0.000 -0.000 -0.091 + 4 0.000 || 0.000 -0.000 0.000 + 5 0.000 || 0.000 -0.000 0.000 + 6 0.000 || 0.000 0.000 -0.000 + 7 49.010 || -0.000 0.000 0.027 + 8 81.563 || -0.000 0.000 -0.000 + 9 151.698 || 0.000 -0.000 -0.091 10 181.038 || 0.031 -0.073 0.000 11 265.733 || 0.000 -0.000 0.000 - 12 300.973 || 0.000 -0.000 -0.000 - 13 407.914 || 0.000 -0.000 -0.000 - 14 424.395 || 0.000 -0.000 -0.049 - 15 468.980 || 0.000 -0.000 0.372 - 16 487.915 || 0.018 -0.214 0.000 - 17 578.840 || -0.000 0.000 0.000 - 18 657.329 || -0.000 -0.000 0.000 - 19 673.468 || 0.000 -0.000 0.000 - 20 707.330 || 0.000 0.000 -0.105 - 21 735.109 || -0.024 0.319 -0.000 - 22 810.677 || -0.000 -0.000 -0.000 - 23 862.517 || -0.000 0.000 0.000 - 24 895.307 || -0.000 -0.000 -0.000 - 25 896.426 || -0.000 -0.000 0.788 - 26 980.919 || -0.000 0.000 -0.000 - 27 980.994 || 0.000 -0.000 0.930 - 28 1017.723 || 0.000 -0.000 0.000 - 29 1036.472 || 0.000 0.000 -0.013 - 30 1073.555 || 0.014 -0.107 0.000 + 12 300.969 || 0.000 -0.000 -0.000 + 13 407.917 || 0.000 -0.000 -0.000 + 14 424.393 || 0.000 -0.000 -0.049 + 15 468.977 || -0.000 0.000 0.372 + 16 487.917 || -0.018 0.214 0.000 + 17 578.842 || -0.000 0.000 0.000 + 18 657.328 || 0.000 -0.000 -0.000 + 19 673.470 || 0.000 -0.000 0.000 + 20 707.330 || 0.000 -0.000 -0.105 + 21 735.110 || -0.024 0.319 -0.000 + 22 810.677 || -0.000 0.000 0.000 + 23 862.518 || -0.000 0.000 0.000 + 24 895.309 || -0.000 0.000 -0.000 + 25 896.429 || 0.000 -0.000 0.788 + 26 980.901 || -0.000 0.000 0.000 + 27 980.975 || -0.000 0.000 0.930 + 28 1017.729 || -0.000 0.000 -0.000 + 29 1036.478 || -0.000 0.000 -0.013 + 30 1073.558 || 0.014 -0.107 -0.000 31 1102.043 || 0.034 0.456 -0.000 - 32 1107.654 || 0.000 0.000 0.000 - 33 1107.676 || -0.000 -0.000 -0.558 - 34 1110.622 || -0.000 -0.000 0.000 - 35 1203.733 || 0.090 -0.165 -0.000 - 36 1260.957 || 0.000 0.000 0.000 - 37 1284.262 || 0.024 0.025 -0.000 - 38 1296.184 || 0.000 0.000 0.000 - 39 1350.008 || -0.050 -0.460 -0.000 - 40 1398.535 || 0.000 0.000 -0.000 - 41 1422.101 || -0.086 0.440 0.000 - 42 1427.475 || 0.000 -0.000 0.000 - 43 1514.543 || -0.648 -0.167 0.000 - 44 1565.414 || 0.000 -0.000 -0.000 - 45 1575.248 || 0.082 0.084 0.000 - 46 1639.648 || -0.039 0.601 -0.000 - 47 1690.931 || -0.000 -0.000 0.000 - 48 1738.511 || -0.000 -0.000 -0.000 - 49 1814.824 || 0.000 -0.000 0.000 - 50 1815.797 || -0.188 -0.009 0.000 - 51 3394.052 || 0.362 -1.487 0.000 - 52 3394.781 || -0.000 0.000 -0.000 - 53 3432.815 || 0.068 -0.287 0.000 - 54 3432.819 || -0.000 0.000 0.000 - 55 3447.869 || 0.173 0.028 -0.000 - 56 3451.342 || -0.000 0.000 0.000 - 57 3471.326 || 0.347 -0.112 -0.000 - 58 3474.289 || -0.000 0.000 -0.000 - 59 3546.613 || 0.012 -0.020 0.000 - 60 3546.660 || 0.000 -0.000 0.000 + 32 1107.662 || 0.000 -0.000 0.000 + 33 1107.685 || 0.000 -0.000 -0.558 + 34 1110.621 || -0.000 -0.000 0.000 + 35 1203.737 || 0.090 -0.165 0.000 + 36 1260.965 || 0.000 0.000 0.000 + 37 1284.270 || 0.024 0.025 -0.000 + 38 1296.189 || 0.000 0.000 0.000 + 39 1350.007 || -0.050 -0.460 -0.000 + 40 1398.542 || 0.000 0.000 -0.000 + 41 1422.113 || -0.086 0.440 -0.000 + 42 1427.487 || 0.000 -0.000 0.000 + 43 1514.545 || -0.648 -0.167 0.000 + 44 1565.407 || 0.000 -0.000 -0.000 + 45 1575.243 || 0.082 0.084 0.000 + 46 1639.653 || -0.039 0.601 0.000 + 47 1690.932 || -0.000 -0.000 0.000 + 48 1738.513 || -0.000 -0.000 -0.000 + 49 1814.826 || -0.000 -0.000 0.000 + 50 1815.798 || 0.188 0.009 -0.000 + 51 3394.043 || -0.362 1.486 -0.000 + 52 3394.772 || 0.000 -0.000 -0.000 + 53 3432.831 || -0.068 0.287 0.000 + 54 3432.835 || 0.000 -0.000 0.000 + 55 3447.881 || -0.173 -0.028 0.000 + 56 3451.354 || -0.000 0.000 0.000 + 57 3471.324 || -0.347 0.112 0.000 + 58 3474.287 || 0.000 -0.000 -0.000 + 59 3546.602 || 0.012 -0.020 -0.000 + 60 3546.649 || -0.000 0.000 0.000 ---------------------------------------------------------------------------- @@ -5355,70 +2738,70 @@ Iterative solution of linear equations 1 -0.000 || 0.000000 0.000 0.000 0.000 2 -0.000 || 0.000000 0.000 0.000 0.000 3 -0.000 || 0.000000 0.000 0.000 0.000 - 4 -0.000 || 0.000000 0.000 0.000 0.000 + 4 0.000 || 0.000000 0.000 0.000 0.000 5 0.000 || 0.000000 0.000 0.000 0.000 6 0.000 || 0.000000 0.000 0.000 0.000 - 7 49.036 || 0.000031 0.001 0.030 0.068 - 8 81.584 || 0.000000 0.000 0.000 0.000 - 9 151.709 || 0.000359 0.008 0.350 0.796 + 7 49.010 || 0.000030 0.001 0.030 0.068 + 8 81.563 || 0.000000 0.000 0.000 0.000 + 9 151.698 || 0.000359 0.008 0.350 0.797 10 181.038 || 0.000273 0.006 0.266 0.607 11 265.733 || 0.000000 0.000 0.000 0.000 - 12 300.973 || 0.000000 0.000 0.000 0.000 - 13 407.914 || 0.000000 0.000 0.000 0.000 - 14 424.395 || 0.000104 0.002 0.101 0.230 - 15 468.980 || 0.006013 0.139 5.862 13.348 - 16 487.915 || 0.001991 0.046 1.941 4.420 - 17 578.840 || 0.000000 0.000 0.000 0.000 - 18 657.329 || 0.000000 0.000 0.000 0.000 - 19 673.468 || 0.000000 0.000 0.000 0.000 - 20 707.330 || 0.000476 0.011 0.464 1.057 - 21 735.109 || 0.004426 0.102 4.315 9.825 + 12 300.969 || 0.000000 0.000 0.000 0.000 + 13 407.917 || 0.000000 0.000 0.000 0.000 + 14 424.393 || 0.000104 0.002 0.101 0.230 + 15 468.977 || 0.006013 0.139 5.862 13.348 + 16 487.917 || 0.001992 0.046 1.941 4.421 + 17 578.842 || 0.000000 0.000 0.000 0.000 + 18 657.328 || 0.000000 0.000 0.000 0.000 + 19 673.470 || 0.000000 0.000 0.000 0.000 + 20 707.330 || 0.000476 0.011 0.464 1.058 + 21 735.110 || 0.004426 0.102 4.315 9.826 22 810.677 || 0.000000 0.000 0.000 0.000 - 23 862.517 || 0.000000 0.000 0.000 0.000 - 24 895.307 || 0.000000 0.000 0.000 0.000 - 25 896.426 || 0.026922 0.621 26.245 59.762 - 26 980.919 || 0.000000 0.000 0.000 0.000 - 27 980.994 || 0.037510 0.865 36.566 83.265 - 28 1017.723 || 0.000000 0.000 0.000 0.000 - 29 1036.472 || 0.000007 0.000 0.007 0.016 - 30 1073.555 || 0.000500 0.012 0.487 1.110 - 31 1102.043 || 0.009062 0.209 8.834 20.117 - 32 1107.654 || 0.000000 0.000 0.000 0.000 - 33 1107.676 || 0.013505 0.312 13.165 29.979 - 34 1110.622 || 0.000000 0.000 0.000 0.000 - 35 1203.733 || 0.001529 0.035 1.491 3.394 - 36 1260.957 || 0.000000 0.000 0.000 0.000 - 37 1284.262 || 0.000053 0.001 0.052 0.119 - 38 1296.184 || 0.000000 0.000 0.000 0.000 - 39 1350.008 || 0.009261 0.214 9.028 20.559 - 40 1398.535 || 0.000000 0.000 0.000 0.000 - 41 1422.101 || 0.008709 0.201 8.490 19.332 - 42 1427.475 || 0.000000 0.000 0.000 0.000 - 43 1514.543 || 0.019390 0.447 18.903 43.043 - 44 1565.414 || 0.000000 0.000 0.000 0.000 - 45 1575.248 || 0.000597 0.014 0.582 1.324 - 46 1639.648 || 0.015699 0.362 15.305 34.850 - 47 1690.931 || 0.000000 0.000 0.000 0.000 - 48 1738.511 || 0.000000 0.000 0.000 0.000 - 49 1814.824 || 0.000000 0.000 0.000 0.000 - 50 1815.797 || 0.001538 0.035 1.500 3.415 - 51 3394.052 || 0.101457 2.341 98.905 225.216 - 52 3394.781 || 0.000000 0.000 0.000 0.000 - 53 3432.815 || 0.003765 0.087 3.671 8.359 - 54 3432.819 || 0.000000 0.000 0.000 0.000 - 55 3447.869 || 0.001332 0.031 1.298 2.956 - 56 3451.342 || 0.000000 0.000 0.000 0.000 - 57 3471.326 || 0.005759 0.133 5.614 12.783 - 58 3474.289 || 0.000000 0.000 0.000 0.000 - 59 3546.613 || 0.000023 0.001 0.023 0.052 - 60 3546.660 || 0.000000 0.000 0.000 0.000 + 23 862.518 || 0.000000 0.000 0.000 0.000 + 24 895.309 || 0.000000 0.000 0.000 0.000 + 25 896.429 || 0.026919 0.621 26.242 59.756 + 26 980.901 || 0.000000 0.000 0.000 0.000 + 27 980.975 || 0.037514 0.865 36.571 83.276 + 28 1017.729 || 0.000000 0.000 0.000 0.000 + 29 1036.478 || 0.000007 0.000 0.007 0.016 + 30 1073.558 || 0.000500 0.012 0.487 1.110 + 31 1102.043 || 0.009063 0.209 8.835 20.119 + 32 1107.662 || 0.000000 0.000 0.000 0.000 + 33 1107.685 || 0.013502 0.311 13.162 29.972 + 34 1110.621 || 0.000000 0.000 0.000 0.000 + 35 1203.737 || 0.001529 0.035 1.490 3.394 + 36 1260.965 || 0.000000 0.000 0.000 0.000 + 37 1284.270 || 0.000053 0.001 0.052 0.118 + 38 1296.189 || 0.000000 0.000 0.000 0.000 + 39 1350.007 || 0.009261 0.214 9.028 20.557 + 40 1398.542 || 0.000000 0.000 0.000 0.000 + 41 1422.113 || 0.008710 0.201 8.491 19.335 + 42 1427.487 || 0.000000 0.000 0.000 0.000 + 43 1514.545 || 0.019393 0.447 18.905 43.050 + 44 1565.407 || 0.000000 0.000 0.000 0.000 + 45 1575.243 || 0.000596 0.014 0.581 1.323 + 46 1639.653 || 0.015696 0.362 15.302 34.843 + 47 1690.932 || 0.000000 0.000 0.000 0.000 + 48 1738.513 || 0.000000 0.000 0.000 0.000 + 49 1814.826 || 0.000000 0.000 0.000 0.000 + 50 1815.798 || 0.001539 0.036 1.500 3.416 + 51 3394.043 || 0.101447 2.340 98.896 225.197 + 52 3394.772 || 0.000000 0.000 0.000 0.000 + 53 3432.831 || 0.003773 0.087 3.678 8.376 + 54 3432.835 || 0.000000 0.000 0.000 0.000 + 55 3447.881 || 0.001330 0.031 1.297 2.952 + 56 3451.354 || 0.000000 0.000 0.000 0.000 + 57 3471.324 || 0.005760 0.133 5.615 12.786 + 58 3474.287 || 0.000000 0.000 0.000 0.000 + 59 3546.602 || 0.000023 0.001 0.023 0.052 + 60 3546.649 || 0.000000 0.000 0.000 0.000 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 214.3s wall: 226.7s + Task times cpu: 212.5s wall: 223.5s NWChem Input Module @@ -5435,10 +2818,10 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7087 7087 3.09e+06 6.64e+04 2.40e+06 1304 0 5700 -number of processes/call 2.57e+12 5.31e+13 9.90e+10 0.00e+00 0.00e+00 -bytes total: 4.07e+08 5.09e+07 3.34e+08 0.00e+00 0.00e+00 4.56e+04 -bytes remote: 2.73e+08 1.94e+07 2.48e+08 -3.00e+03 0.00e+00 0.00e+00 +calls: 6378 6378 2.98e+06 6.22e+04 2.58e+06 1262 0 1622 +number of processes/call 1.21e+12 5.10e+13 8.50e+10 0.00e+00 0.00e+00 +bytes total: 3.87e+08 4.85e+07 3.49e+08 0.00e+00 0.00e+00 1.30e+04 +bytes remote: 2.61e+08 1.83e+07 2.57e+08 -3.00e+03 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 4761304 bytes MA_summarize_allocated_blocks: starting scan ... @@ -5449,9 +2832,9 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 57 + maximum number of blocks 25 54 current total bytes 0 0 - maximum total bytes 6909880 67349672 + maximum total bytes 6909864 67349688 maximum total K-bytes 6910 67350 maximum total M-bytes 7 68 @@ -5491,22 +2874,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 219.1s wall: 231.8s -============================================================================ - JOB STATISTICS -============================================================================ - SubmitTime: 2021-08-02T10:34:34 - EndTime: 2021-08-02T15:34:35 - RunTime: 00:03:53 - JobId: 13495 - TRES: cpu=4,mem=50G,node=1 - Partition: kjordan - NodeList: smp-n17 - Command: /ihome/kjordan/shu8/projects/code_tests/cclib/nwchem/h2o.slurm - StdOut: /ihome/kjordan/shu8/projects/code_tests/cclib/nwchem/slurm.out -More information: - - `sacct -M invest -j 13495 -S 2021-08-02T10:34:34 -E 2021-08-02T15:34:35` - Print control: - - List of all possible fields: `sacct --helpformat` - - Add `--format=` with fields of interest -============================================================================ + Total times cpu: 212.5s wall: 223.6s diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_hf.in b/data/NWChem/basicNWChem7.0/dvb_sp_hf.in new file mode 100644 index 000000000..7ccd194a4 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_hf.in @@ -0,0 +1,39 @@ + start dvb + title "Divinylbenzene in STO-3G basis set" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 + end + basis + * library sto-3g + end + scf + print "final vectors" "final vectors analysis" "ao overlap" + end + property + mulliken + dipole + quadrupole + octupole + end + task scf property + diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_hf.out b/data/NWChem/basicNWChem7.0/dvb_sp_hf.out new file mode 100644 index 000000000..02109aaa5 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_hf.out @@ -0,0 +1,3477 @@ + argument 1 = dvb_sp_hf.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:25:05 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_sp_hf.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107199 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Divinylbenzene in STO-3G basis set + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./dvb.movecs + use 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0.00000 0.01462 0.00000 0.05493 + 47 0.00000 0.00000 0.06141 0.00000 0.06131 0.00000 + 48 -0.00000 0.00000 0.48732 0.00000 0.48692 0.00000 + 49 0.00000 0.00000 0.45887 -0.00000 -0.13400 -0.00000 + 50 -0.00000 0.00000 0.07655 0.00000 -0.44525 0.00000 + 51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 52 0.00000 0.00000 0.00000 0.06141 0.00000 0.06131 + 53 0.00000 0.00000 0.00000 0.48732 0.00000 0.48692 + 54 -0.00000 0.00000 0.00000 -0.45887 0.00000 0.13400 + 55 1.00000 0.00000 -0.00000 -0.07655 -0.00000 0.44525 + 56 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 + 57 -0.00000 0.00000 1.00000 0.00000 0.14897 0.00000 + 58 -0.07655 0.00000 0.00000 1.00000 0.00000 0.14897 + 59 -0.00000 0.00000 0.14897 0.00000 1.00000 0.00000 + 60 0.44525 0.00000 0.00000 0.14897 0.00000 1.00000 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7024515658 7.56D-01 1.81D-01 0.4 + 2 -379.7670218883 1.53D-01 4.40D-02 0.4 + 3 -379.7689554257 6.43D-03 2.31D-03 0.5 + 4 -379.7689624910 3.37D-05 9.25D-06 0.6 + + + Final RHF results + ------------------ + + Total SCF energy = -379.768962491014 + One-electron energy = -1400.222183962420 + Two-electron energy = 574.516209303959 + Nuclear repulsion energy = 445.937012167446 + + Time for solution = 0.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 ag 44 bu 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0406 + 2 -11.0405 + 3 -11.0316 + 4 -11.0316 + 5 -11.0290 + 6 -11.0288 + 7 -11.0286 + 8 -11.0286 + 9 -11.0175 + 10 -11.0175 + 11 -1.0903 + 12 -1.0203 + 13 -0.9749 + 14 -0.9503 + 15 -0.9096 + 16 -0.7999 + 17 -0.7628 + 18 -0.7276 + 19 -0.6968 + 20 -0.6281 + 21 -0.6057 + 22 -0.5729 + 23 -0.5536 + 24 -0.5532 + 25 -0.5254 + 26 -0.4967 + 27 -0.4925 + 28 -0.4637 + 29 -0.4464 + 30 -0.4217 + 31 -0.4156 + 32 -0.3770 + 33 -0.3151 + 34 -0.2784 + 35 -0.2222 + 36 0.1990 + 37 0.2685 + 38 0.3088 + 39 0.3971 + 40 0.5218 + 41 0.5650 + 42 0.5756 + 43 0.6216 + 44 0.6258 + 45 0.6582 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.104059D+01 Symmetry=bu + MO Center= 9.1D-18, -2.0D-16, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701483 1 C s 6 -0.701483 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.104052D+01 Symmetry=ag + MO Center= 1.8D-15, 9.4D-15, -2.7D-20, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701542 1 C s 6 0.701542 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.103159D+01 Symmetry=bu + MO Center= -2.4D-11, -1.5D-10, 1.6D-21, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.701357 11 C s 40 -0.701357 12 C s + + Vector 4 Occ=2.000000D+00 E=-1.103159D+01 Symmetry=ag + MO Center= 2.7D-11, 1.4D-10, 2.1D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.701320 11 C s 40 0.701320 12 C s + + Vector 5 Occ=2.000000D+00 E=-1.102896D+01 Symmetry=bu + MO Center= 1.9D-12, -7.5D-13, 4.0D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.594681 5 C s 26 -0.594681 6 C s + 11 0.372717 3 C s 16 -0.372717 4 C s + + Vector 6 Occ=2.000000D+00 E=-1.102883D+01 Symmetry=ag + MO Center= -1.8D-12, 1.1D-12, 3.4D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.636098 5 C s 26 0.636098 6 C s + 11 0.296533 3 C s 16 0.296533 4 C s + + Vector 7 Occ=2.000000D+00 E=-1.102861D+01 Symmetry=bu + MO Center= 5.4D-12, 7.1D-13, -5.7D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.594365 3 C s 16 -0.594365 4 C s + 21 -0.372219 5 C s 26 0.372219 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.102859D+01 Symmetry=ag + MO Center= -5.5D-12, -8.2D-13, -2.0D-20, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.635860 3 C s 16 0.635860 4 C s + 21 -0.296035 5 C s 26 -0.296035 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.101748D+01 Symmetry=bu + MO Center= -1.6D-12, 1.6D-11, -3.4D-22, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.701435 15 C s 52 -0.701435 16 C s + + Vector 10 Occ=2.000000D+00 E=-1.101748D+01 Symmetry=ag + MO Center= -8.7D-13, -1.3D-11, -1.7D-31, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.701435 15 C s 52 0.701435 16 C s + + Vector 11 Occ=2.000000D+00 E=-1.090299D+00 Symmetry=ag + MO Center= 4.0D-15, 4.2D-15, -3.5D-18, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.275368 1 C s 7 0.275368 2 C s + 12 0.247273 3 C s 17 0.247273 4 C s + 22 0.247126 5 C s 27 0.247126 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.020254D+00 Symmetry=bu + MO Center= 1.4D-15, -4.5D-15, -1.1D-20, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.298699 11 C s 41 -0.298699 12 C s + 2 -0.270806 1 C s 7 0.270806 2 C s + 48 0.213652 15 C s 53 -0.213652 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.749254D-01 Symmetry=ag + MO Center= -2.6D-15, 9.1D-15, 3.1D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314473 11 C s 41 0.314473 12 C s + 48 0.310076 15 C s 53 0.310076 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.503033D-01 Symmetry=bu + MO Center= -4.6D-15, 2.7D-16, 3.1D-19, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.357133 3 C s 17 -0.357133 4 C s + 22 0.325008 5 C s 27 -0.325008 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.096345D-01 Symmetry=bu + MO Center= 1.4D-15, -1.0D-14, 1.1D-29, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.292220 15 C s 53 -0.292220 16 C s + 2 0.279079 1 C s 7 -0.279079 2 C s + 22 -0.200698 5 C s 27 0.200698 6 C s + + Vector 16 Occ=2.000000D+00 E=-7.998830D-01 Symmetry=ag + MO Center= -6.3D-16, 4.8D-16, -3.8D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.239926 15 C s 53 0.239926 16 C s + 22 0.229429 5 C s 27 0.229429 6 C s + 2 -0.212930 1 C s 7 -0.212930 2 C s + 14 -0.159170 3 C py 19 0.159170 4 C py + 36 -0.159504 11 C s 41 -0.159504 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.628268D-01 Symmetry=ag + MO Center= 1.9D-16, 3.3D-16, -3.3D-18, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.324855 3 C s 17 0.324855 4 C s + 3 0.189935 1 C px 8 -0.189935 2 C px + 22 -0.180804 5 C s 27 -0.180804 6 C s + 31 0.173636 7 H s 32 0.173636 8 H s + 24 0.169743 5 C py 29 -0.169743 6 C py + + Vector 18 Occ=2.000000D+00 E=-7.276317D-01 Symmetry=bu + MO Center= 1.4D-15, 6.1D-15, -3.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.297522 11 C s 41 -0.297522 12 C s + 48 -0.248206 15 C s 53 0.248206 16 C s + 45 0.174840 13 H s 46 -0.174840 14 H s + 57 -0.163892 17 H s 58 0.163892 18 H s + + Vector 19 Occ=2.000000D+00 E=-6.967772D-01 Symmetry=ag + MO Center= -3.2D-16, -5.6D-15, 1.8D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.194626 5 C px 28 -0.194626 6 C px + 36 0.187351 11 C s 41 0.187351 12 C s + 13 0.174310 3 C px 18 -0.174310 4 C px + 2 -0.170808 1 C s 7 -0.170808 2 C s + 33 0.168856 9 H s 34 0.168856 10 H s + + Vector 20 Occ=2.000000D+00 E=-6.280522D-01 Symmetry=ag + MO Center= 6.0D-17, 1.4D-18, 7.4D-34, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.204700 15 C px 54 -0.204700 16 C px + 38 0.183205 11 C py 43 -0.183205 12 C py + 57 0.178852 17 H s 58 0.178852 18 H s + 45 -0.152733 13 H s 46 -0.152733 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.056780D-01 Symmetry=bu + MO Center= 9.0D-17, 2.8D-16, -5.1D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.215048 11 C px 42 0.215048 12 C px + 50 0.201798 15 C py 55 0.201798 16 C py + 14 0.181913 3 C py 19 0.181913 4 C py + 59 -0.179094 19 H s 60 0.179094 20 H s + 45 -0.165299 13 H s 46 0.165299 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.729426D-01 Symmetry=bu + MO Center= 5.0D-16, -3.1D-16, 9.5D-18, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.234899 9 H s 34 -0.234899 10 H s + 31 -0.225759 7 H s 32 0.225759 8 H s + 2 0.223491 1 C s 7 -0.223491 2 C s + 13 -0.220802 3 C px 18 -0.220802 4 C px + 24 -0.179464 5 C py 29 -0.179464 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.536035D-01 Symmetry=bu + MO Center= -2.4D-16, -7.3D-16, 3.6D-32, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.252837 15 C px 54 0.252837 16 C px + 23 0.248952 5 C px 28 0.248952 6 C px + 3 -0.221990 1 C px 8 -0.221990 2 C px + 57 0.222772 17 H s 58 -0.222772 18 H s + 38 0.178895 11 C py 43 0.178895 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.531658D-01 Symmetry=ag + MO Center= -7.3D-16, -1.0D-15, 3.9D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.336239 15 C py 55 -0.336239 16 C py + 59 -0.268357 19 H s 60 -0.268357 20 H s + 37 0.248998 11 C px 42 -0.248998 12 C px + 45 -0.151363 13 H s 46 -0.151363 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.253606D-01 Symmetry=bu + MO Center= 1.7D-15, -2.9D-16, 4.8D-18, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299404 3 C px 18 0.299404 4 C px + 31 0.258504 7 H s 32 -0.258504 8 H s + 24 -0.232845 5 C py 29 -0.232845 6 C py + 33 0.223596 9 H s 34 -0.223596 10 H s + 23 0.179046 5 C px 28 0.179046 6 C px + + Vector 26 Occ=2.000000D+00 E=-4.966990D-01 Symmetry=bu + MO Center= 1.0D-15, -5.2D-16, 8.5D-18, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.238942 15 C py 55 -0.238942 16 C py + 14 0.222972 3 C py 19 0.222972 4 C py + 37 -0.201999 11 C px 42 -0.201999 12 C px + 38 0.188759 11 C py 43 0.188759 12 C py + 24 -0.184876 5 C py 29 -0.184876 6 C py + + Vector 27 Occ=2.000000D+00 E=-4.925280D-01 Symmetry=ag + MO Center= -3.2D-15, 6.4D-16, -7.0D-20, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.296131 15 C px 54 -0.296131 16 C px + 57 0.273185 17 H s 58 0.273185 18 H s + 37 -0.209362 11 C px 42 0.209362 12 C px + 45 0.202959 13 H s 46 0.202959 14 H s + 31 -0.156851 7 H s 32 -0.156851 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.637308D-01 Symmetry=au + MO Center= 2.0D-17, -2.0D-16, 2.9D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.331504 1 C pz 10 0.331504 2 C pz + 15 0.302831 3 C pz 20 0.302831 4 C pz + 25 0.301868 5 C pz 30 0.301868 6 C pz + 39 0.165577 11 C pz 44 0.165577 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.464302D-01 Symmetry=bu + MO Center= 4.0D-16, -1.4D-17, -1.5D-33, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.257252 13 H s 46 -0.257252 14 H s + 4 0.243719 1 C py 9 0.243719 2 C py + 57 0.226298 17 H s 58 -0.226298 18 H s + 37 -0.214534 11 C px 42 -0.214534 12 C px + 59 -0.211967 19 H s 60 0.211967 20 H s + + Vector 30 Occ=2.000000D+00 E=-4.216550D-01 Symmetry=ag + MO Center= 1.3D-16, -4.1D-16, -2.0D-19, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.268212 3 C py 19 0.268212 4 C py + 4 0.260257 1 C py 9 -0.260257 2 C py + 33 -0.253899 9 H s 34 -0.253899 10 H s + 38 0.232935 11 C py 43 -0.232935 12 C py + 24 0.223473 5 C py 29 -0.223473 6 C py + + Vector 31 Occ=2.000000D+00 E=-4.156220D-01 Symmetry=ag + MO Center= 3.9D-16, 5.3D-16, -2.1D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.278853 1 C px 8 -0.278853 2 C px + 23 0.269038 5 C px 28 -0.269038 6 C px + 31 -0.251625 7 H s 32 -0.251625 8 H s + 13 -0.210356 3 C px 18 0.210356 4 C px + 45 -0.183775 13 H s 46 -0.183775 14 H s + + Vector 32 Occ=2.000000D+00 E=-3.769631D-01 Symmetry=bg + MO Center= 1.4D-17, 5.2D-15, 4.0D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.383213 11 C pz 44 -0.383213 12 C pz + 5 -0.318675 1 C pz 10 0.318675 2 C pz + 51 0.306666 15 C pz 56 -0.306666 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.151268D-01 Symmetry=au + MO Center= 1.0D-15, -4.1D-15, 3.8D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.426295 15 C pz 56 0.426295 16 C pz + 39 0.415175 11 C pz 44 0.415175 12 C pz + 15 -0.164508 3 C pz 20 -0.164508 4 C pz + 25 -0.164934 5 C pz 30 -0.164934 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.783651D-01 Symmetry=bg + MO Center= -1.2D-15, 1.9D-16, -6.0D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459816 3 C pz 20 -0.459816 4 C pz + 25 0.461493 5 C pz 30 -0.461493 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.221904D-01 Symmetry=bg + MO Center= 2.8D-17, -1.0D-15, 3.7D-19, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.417993 1 C pz 10 -0.417993 2 C pz + 51 0.358184 15 C pz 56 -0.358184 16 C pz + 15 0.231889 3 C pz 20 -0.231889 4 C pz + 25 -0.232000 5 C pz 30 0.232000 6 C pz + 39 0.218349 11 C pz 44 -0.218349 12 C pz + + Vector 36 Occ=0.000000D+00 E= 1.989924D-01 Symmetry=au + MO Center= -3.6D-16, -4.8D-15, -7.3D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.471534 1 C pz 10 0.471534 2 C pz + 51 -0.414928 15 C pz 56 -0.414928 16 C pz + 25 -0.278569 5 C pz 30 -0.278569 6 C pz + 15 -0.249973 3 C pz 20 -0.249973 4 C pz + 39 0.246934 11 C pz 44 0.246934 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.685138D-01 Symmetry=au + MO Center= -3.1D-17, -3.9D-17, -1.6D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.578558 3 C pz 20 0.578558 4 C pz + 25 -0.558106 5 C pz 30 -0.558106 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.088252D-01 Symmetry=bg + MO Center= 2.1D-17, 4.5D-15, -7.2D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.531237 15 C pz 56 0.531237 16 C pz + 39 0.524391 11 C pz 44 -0.524391 12 C pz + 15 0.225543 3 C pz 20 -0.225543 4 C pz + 25 -0.220434 5 C pz 30 0.220434 6 C pz + + Vector 39 Occ=0.000000D+00 E= 3.970770D-01 Symmetry=au + MO Center= -8.8D-16, -9.7D-15, -9.6D-16, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.535070 11 C pz 44 0.535070 12 C pz + 5 -0.473494 1 C pz 10 -0.473494 2 C pz + 51 -0.407351 15 C pz 56 -0.407351 16 C pz + 25 0.186775 5 C pz 30 0.186775 6 C pz + 15 0.161862 3 C pz 20 0.161862 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.217566D-01 Symmetry=bg + MO Center= 1.5D-15, 1.1D-14, -1.1D-17, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.538711 1 C pz 10 -0.538711 2 C pz + 15 -0.469482 3 C pz 20 0.469482 4 C pz + 25 0.471487 5 C pz 30 -0.471487 6 C pz + 39 0.278750 11 C pz 44 -0.278750 12 C pz + 51 -0.158475 15 C pz 56 0.158475 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.650160D-01 Symmetry=ag + MO Center= -1.2D-16, -6.5D-17, 3.5D-16, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.434798 9 H s 34 0.434798 10 H s + 31 0.420942 7 H s 32 0.420942 8 H s + 2 -0.380055 1 C s 7 -0.380055 2 C s + 59 0.353828 19 H s 60 0.353828 20 H s + 38 0.323940 11 C py 43 -0.323940 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.755620D-01 Symmetry=bu + MO Center= -6.6D-15, 6.0D-14, 1.6D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.448702 13 H s 46 -0.448702 14 H s + 13 0.355546 3 C px 18 0.355546 4 C px + 37 0.350909 11 C px 42 0.350909 12 C px + 57 -0.321562 17 H s 58 0.321562 18 H s + 31 -0.318904 7 H s 32 0.318904 8 H s + + Vector 43 Occ=0.000000D+00 E= 6.215596D-01 Symmetry=ag + MO Center= 2.0D-14, -6.1D-14, 6.3D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.589566 13 H s 46 0.589566 14 H s + 12 0.397886 3 C s 17 0.397886 4 C s + 36 -0.394579 11 C s 41 -0.394579 12 C s + 57 -0.381363 17 H s 58 -0.381363 18 H s + 37 0.350692 11 C px 42 -0.350692 12 C px + + Vector 44 Occ=0.000000D+00 E= 6.258003D-01 Symmetry=bu + MO Center= -1.1D-16, -6.7D-17, 4.7D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.529760 11 C s 41 -0.529760 12 C s + 4 0.453566 1 C py 9 0.453566 2 C py + 33 0.408895 9 H s 34 -0.408895 10 H s + 59 0.389457 19 H s 60 -0.389457 20 H s + 48 -0.337620 15 C s 53 0.337620 16 C s + + Vector 45 Occ=0.000000D+00 E= 6.582325D-01 Symmetry=ag + MO Center= 2.4D-15, 1.6D-14, 4.8D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.683576 15 C s 53 0.683576 16 C s + 22 0.582877 5 C s 27 0.582877 6 C s + 57 -0.541814 17 H s 58 -0.541814 18 H s + 12 -0.457382 3 C s 17 -0.457382 4 C s + 59 -0.330810 19 H s 60 -0.330810 20 H s + + Vector 46 Occ=0.000000D+00 E= 6.593956D-01 Symmetry=bu + MO Center= -1.1D-15, -1.1D-15, -8.8D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.611116 5 C s 27 -0.611116 6 C s + 48 0.533506 15 C s 53 -0.533506 16 C s + 2 0.492301 1 C s 7 -0.492301 2 C s + 12 -0.461393 3 C s 17 0.461393 4 C s + 57 -0.460445 17 H s 58 0.460445 18 H s + + Vector 47 Occ=0.000000D+00 E= 6.771779D-01 Symmetry=bu + MO Center= -3.7D-14, -7.1D-14, -8.6D-18, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.598268 7 H s 32 -0.598268 8 H s + 36 -0.467282 11 C s 41 0.467282 12 C s + 45 0.438025 13 H s 46 -0.438025 14 H s + 12 -0.361066 3 C s 17 0.361066 4 C s + 59 0.328681 19 H s 60 -0.328681 20 H s + + Vector 48 Occ=0.000000D+00 E= 6.941860D-01 Symmetry=ag + MO Center= -7.8D-16, -5.9D-15, 7.5D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796664 1 C s 7 0.796664 2 C s + 36 -0.570541 11 C s 41 -0.570541 12 C s + 22 -0.469182 5 C s 27 -0.469182 6 C s + 12 -0.444286 3 C s 17 -0.444286 4 C s + 48 0.390409 15 C s 53 0.390409 16 C s + + Vector 49 Occ=0.000000D+00 E= 7.067096D-01 Symmetry=bu + MO Center= 1.9D-14, 6.4D-14, 5.5D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.702329 15 C s 53 -0.702329 16 C s + 57 -0.514860 17 H s 58 0.514860 18 H s + 33 0.488194 9 H s 34 -0.488194 10 H s + 36 -0.430466 11 C s 41 0.430466 12 C s + 22 -0.425207 5 C s 27 0.425207 6 C s + + Vector 50 Occ=0.000000D+00 E= 7.401371D-01 Symmetry=ag + MO Center= 2.6D-16, -1.2D-15, 4.3D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.727765 3 C s 17 0.727765 4 C s + 22 -0.614468 5 C s 27 -0.614468 6 C s + 59 -0.456852 19 H s 60 -0.456852 20 H s + 48 0.397621 15 C s 53 0.397621 16 C s + 50 -0.372517 15 C py 55 0.372517 16 C py + + Vector 51 Occ=0.000000D+00 E= 8.022252D-01 Symmetry=ag + MO Center= 1.4D-15, -1.1D-15, 2.4D-16, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.586839 1 C py 9 -0.586839 2 C py + 36 -0.485996 11 C s 41 -0.485996 12 C s + 2 -0.462721 1 C s 7 -0.462721 2 C s + 13 -0.446670 3 C px 18 0.446670 4 C px + 49 -0.358149 15 C px 54 0.358149 16 C px + + Vector 52 Occ=0.000000D+00 E= 8.256549D-01 Symmetry=bu + MO Center= -4.8D-15, 1.3D-15, -4.8D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.642782 3 C s 17 -0.642782 4 C s + 3 -0.555346 1 C px 8 -0.555346 2 C px + 50 0.490164 15 C py 55 0.490164 16 C py + 24 -0.479529 5 C py 29 -0.479529 6 C py + 59 0.356459 19 H s 60 -0.356459 20 H s + + Vector 53 Occ=0.000000D+00 E= 8.606143D-01 Symmetry=ag + MO Center= 1.5D-15, -9.7D-17, -6.8D-17, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.531368 3 C px 18 -0.531368 4 C px + 23 -0.518376 5 C px 28 0.518376 6 C px + 33 0.509444 9 H s 34 0.509444 10 H s + 31 -0.441690 7 H s 32 -0.441690 8 H s + 24 0.395281 5 C py 29 -0.395281 6 C py + + Vector 54 Occ=0.000000D+00 E= 8.877568D-01 Symmetry=bu + MO Center= 2.0D-15, 1.2D-15, 7.1D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.716776 3 C py 19 0.716776 4 C py + 22 0.610590 5 C s 27 -0.610590 6 C s + 36 -0.434047 11 C s 41 0.434047 12 C s + 24 0.382161 5 C py 29 0.382161 6 C py + 2 -0.361718 1 C s 7 0.361718 2 C s + + Vector 55 Occ=0.000000D+00 E= 9.210085D-01 Symmetry=bu + MO Center= 3.0D-15, -2.7D-15, -1.2D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.648636 1 C s 7 -0.648636 2 C s + 49 -0.507370 15 C px 54 -0.507370 16 C px + 38 0.482570 11 C py 43 0.482570 12 C py + 23 -0.393564 5 C px 28 -0.393564 6 C px + 57 0.345389 17 H s 58 -0.345389 18 H s + + Vector 56 Occ=0.000000D+00 E= 9.399496D-01 Symmetry=ag + MO Center= 5.7D-16, -6.5D-15, 8.8D-17, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.556681 11 C px 42 -0.556681 12 C px + 50 -0.539847 15 C py 55 0.539847 16 C py + 14 0.392199 3 C py 19 -0.392199 4 C py + 4 -0.359948 1 C py 9 0.359948 2 C py + 24 0.326779 5 C py 29 -0.326779 6 C py + + Vector 57 Occ=0.000000D+00 E= 9.902851D-01 Symmetry=ag + MO Center= -4.2D-17, -9.0D-17, -3.0D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.680160 11 C py 43 -0.680160 12 C py + 49 -0.583682 15 C px 54 0.583682 16 C px + 24 -0.429950 5 C py 29 0.429950 6 C py + 4 -0.411894 1 C py 9 0.411894 2 C py + 14 -0.365147 3 C py 19 0.365147 4 C py + + Vector 58 Occ=0.000000D+00 E= 1.027265D+00 Symmetry=bu + MO Center= 5.1D-16, 6.0D-15, -1.0D-18, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608350 11 C px 42 0.608350 12 C px + 50 -0.536814 15 C py 55 -0.536814 16 C py + 48 -0.526962 15 C s 53 0.526962 16 C s + 3 -0.468612 1 C px 8 -0.468612 2 C px + 38 -0.458225 11 C py 43 -0.458225 12 C py + + Vector 59 Occ=0.000000D+00 E= 1.107700D+00 Symmetry=ag + MO Center= 5.6D-17, -4.9D-15, -5.6D-18, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.712025 1 C px 8 -0.712025 2 C px + 14 -0.548009 3 C py 19 0.548009 4 C py + 23 -0.444243 5 C px 28 0.444243 6 C px + 24 -0.423224 5 C py 29 0.423224 6 C py + 37 0.414788 11 C px 42 -0.414788 12 C px + + Vector 60 Occ=0.000000D+00 E= 1.124935D+00 Symmetry=bu + MO Center= -2.5D-16, 3.2D-15, 7.9D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.662430 1 C py 9 0.662430 2 C py + 13 -0.566300 3 C px 18 -0.566300 4 C px + 23 0.494107 5 C px 28 0.494107 6 C px + 22 -0.411545 5 C s 27 0.411545 6 C s + 24 -0.394345 5 C py 29 -0.394345 6 C py + + + Final MO vectors + ---------------- + + + global array: scf_init: MOs[1:60,1:60], handle: -1000 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 0.70148 0.70154 -0.00965 0.00998 0.00164 -0.00338 + 2 0.02526 0.02518 0.00379 -0.00374 0.00165 -0.00632 + 3 -0.00000 0.00004 0.00047 -0.00047 -0.00361 0.00164 + 4 -0.00066 -0.00045 0.00294 -0.00293 0.00008 0.00193 + 5 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 + 6 -0.70148 0.70154 0.00965 0.00998 -0.00164 -0.00338 + 7 -0.02526 0.02518 -0.00379 -0.00374 -0.00165 -0.00632 + 8 -0.00000 -0.00004 0.00047 0.00047 -0.00361 -0.00164 + 9 -0.00066 0.00045 0.00294 0.00293 0.00008 -0.00193 + 10 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 + 11 0.00581 0.00321 0.00369 -0.00628 0.37272 0.29653 + 12 -0.00477 -0.00461 0.00007 -0.00019 0.00915 0.00633 + 13 0.00242 0.00243 -0.00000 0.00006 0.00007 0.00034 + 14 -0.00200 -0.00203 0.00003 -0.00001 0.00237 0.00275 + 15 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 16 -0.00581 0.00321 -0.00369 -0.00628 -0.37272 0.29653 + 17 0.00477 -0.00461 -0.00007 -0.00019 -0.00915 0.00633 + 18 0.00242 -0.00243 -0.00000 -0.00006 0.00007 -0.00034 + 19 -0.00200 0.00203 0.00003 0.00001 0.00237 -0.00275 + 20 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 + 21 -0.00580 0.00327 -0.00243 -0.00515 0.59468 0.63610 + 22 0.00473 -0.00456 0.00002 -0.00009 0.01884 0.02091 + 23 -0.00291 0.00292 0.00002 0.00007 -0.00077 -0.00054 + 24 -0.00110 0.00113 -0.00000 -0.00002 -0.00110 -0.00094 + 25 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 + 26 0.00580 0.00327 0.00243 -0.00515 -0.59468 0.63610 + 27 -0.00473 -0.00456 -0.00002 -0.00009 -0.01884 0.02091 + 28 -0.00291 -0.00292 0.00002 -0.00007 -0.00077 0.00054 + 29 -0.00110 -0.00113 -0.00000 0.00002 -0.00110 0.00094 + 30 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 + 31 0.00006 -0.00002 -0.00001 0.00001 -0.00239 -0.00203 + 32 -0.00006 -0.00002 0.00001 0.00001 0.00239 -0.00203 + 33 -0.00005 -0.00003 -0.00009 -0.00009 -0.00393 -0.00436 + 34 0.00005 -0.00003 0.00009 -0.00009 0.00393 -0.00436 + 35 0.00891 -0.00924 0.70136 0.70132 0.00014 0.00744 + 36 0.00449 -0.00455 0.02500 0.02499 0.00007 0.00041 + 37 0.00063 -0.00064 0.00051 0.00051 -0.00003 0.00004 + 38 0.00288 -0.00292 -0.00065 -0.00065 0.00005 -0.00002 + 39 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 + 40 -0.00891 -0.00924 -0.70136 0.70132 -0.00014 0.00744 + 41 -0.00449 -0.00455 -0.02500 0.02499 -0.00007 0.00041 + 42 0.00063 0.00064 0.00051 -0.00051 -0.00003 -0.00004 + 43 0.00288 0.00292 -0.00065 0.00065 0.00005 0.00002 + 44 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 45 -0.00009 0.00009 -0.00478 -0.00478 -0.00000 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+ x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2631.731379210398 -0.000000000000 0.000000000000 + -0.000000000000 390.819001468288 0.000000000000 + 0.000000000000 0.000000000000 3022.550380678686 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.14 2.87 + 2 C 6 6.00 1.99 1.14 2.87 + 3 C 6 6.06 1.99 1.15 2.92 + 4 C 6 6.06 1.99 1.15 2.92 + 5 C 6 6.06 1.99 1.15 2.92 + 6 C 6 6.06 1.99 1.15 2.92 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.15 2.91 + 12 C 6 6.06 1.99 1.15 2.91 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.12 1.99 1.16 2.97 + 16 C 6 6.12 1.99 1.16 2.97 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.360869 0.000000 244.795872 + 2 1 1 0 0.065434 0.000000 -5.631027 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -39.006221 0.000000 1496.963300 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -43.564269 0.000000 0.000000 + + + Parallel integral file used 9 records with 0 large values + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Dipole moment 0.0000000000 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ -0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0000000000 A.U. + + Dipole moment 0.0000000000 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ -0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0000000000 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------- + Quadrupole Moment + ----------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + < R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) + ( also called diamagnetic susceptibility ) + + Second moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -38.3608685339 0.0000000000 -38.3608685339 + YY -39.0062210270 0.0000000000 -39.0062210270 + ZZ -43.5642691494 0.0000000000 -43.5642691494 + XY 0.0654337039 0.0000000000 0.0654337039 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ -0.0000000000 0.0000000000 -0.0000000000 + + Second moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -51.5919540608 0.0000000000 -51.5919540608 + YY -52.4598957276 0.0000000000 -52.4598957276 + ZZ -58.5900647860 0.0000000000 -58.5900647860 + XY 0.0880025081 0.0000000000 0.0880025081 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ -0.0000000000 0.0000000000 -0.0000000000 + + Quadrupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 2.9243765543 0.0000000000 2.9243765543 + YY 1.9563478146 0.0000000000 1.9563478146 + ZZ -4.8807243690 0.0000000000 -4.8807243690 + XY 0.0981505558 0.0000000000 0.0981505558 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ -0.0000000000 0.0000000000 -0.0000000000 + + Quadrupole moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 3.9330261961 0.0000000000 3.9330261961 + YY 2.6311136957 0.0000000000 2.6311136957 + ZZ -6.5641398918 0.0000000000 -6.5641398918 + XY 0.1320037622 0.0000000000 0.1320037622 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ -0.0000000000 0.0000000000 -0.0000000000 + + 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 + + --------------- + Octupole Moment + --------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Third moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + Third moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + Octupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + Octupole moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + 1 a.u. = 0.711688 10**(-34) esu*cm**3 + + + ---------------------------- + Mulliken population analysis + ---------------------------- + + Total S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 3.13046 2.86772 + 2 C 3.13046 2.86772 + 3 C 3.14136 2.91829 + 4 C 3.14136 2.91829 + 5 C 3.13936 2.92108 + 6 C 3.13936 2.92108 + 7 H 0.94130 0.00000 + 8 H 0.94130 0.00000 + 9 H 0.93940 0.00000 + 10 H 0.93940 0.00000 + 11 C 3.14423 2.91102 + 12 C 3.14423 2.91102 + 13 H 0.94236 0.00000 + 14 H 0.94236 0.00000 + 15 C 3.15536 2.96852 + 16 C 3.15536 2.96852 + 17 H 0.94099 0.00000 + 18 H 0.94099 0.00000 + 19 H 0.93855 0.00000 + 20 H 0.93855 0.00000 + + ----- Total gross population on atoms ---- + + 1 C 6.0 5.99819 + 2 C 6.0 5.99819 + 3 C 6.0 6.05964 + 4 C 6.0 6.05964 + 5 C 6.0 6.06044 + 6 C 6.0 6.06044 + 7 H 1.0 0.94130 + 8 H 1.0 0.94130 + 9 H 1.0 0.93940 + 10 H 1.0 0.93940 + 11 C 6.0 6.05525 + 12 C 6.0 6.05525 + 13 H 1.0 0.94236 + 14 H 1.0 0.94236 + 15 C 6.0 6.12388 + 16 C 6.0 6.12388 + 17 H 1.0 0.94099 + 18 H 1.0 0.94099 + 19 H 1.0 0.93855 + 20 H 1.0 0.93855 + + ----- Bond indices ----- + 1- 1 0.00000 1- 2 0.10626 1- 3 1.38193 1- 4 0.00279 1- 5 0.00275 1- 6 1.38295 1- 7 0.00424 1- 8 0.00578 + 2- 1 0.10626 2- 2 0.00000 2- 3 0.00279 2- 4 1.38193 2- 5 1.38295 2- 6 0.00275 2- 7 0.00578 2- 8 0.00424 + 3- 1 1.38193 3- 2 0.00279 3- 3 0.00000 3- 4 0.10295 3- 5 1.45716 3- 6 0.00319 3- 7 0.96964 3- 8 0.00013 + 4- 1 0.00279 4- 2 1.38193 4- 3 0.10295 4- 4 0.00000 4- 5 0.00319 4- 6 1.45716 4- 7 0.00013 4- 8 0.96964 + 5- 1 0.00275 5- 2 1.38295 5- 3 1.45716 5- 4 0.00319 5- 5 0.00000 5- 6 0.10403 5- 7 0.00361 5- 8 0.00552 + 6- 1 1.38295 6- 2 0.00275 6- 3 0.00319 6- 4 1.45716 6- 5 0.10403 6- 6 0.00000 6- 7 0.00552 6- 8 0.00361 + 7- 1 0.00424 7- 2 0.00578 7- 3 0.96964 7- 4 0.00013 7- 5 0.00361 7- 6 0.00552 7- 7 0.00000 7- 8 0.00004 + 8- 1 0.00578 8- 2 0.00424 8- 3 0.00013 8- 4 0.96964 8- 5 0.00552 8- 6 0.00361 8- 7 0.00004 8- 8 0.00000 + 9- 1 0.00576 9- 2 0.00399 9- 3 0.00355 9- 4 0.00556 9- 5 0.96856 9- 6 0.00012 9- 7 0.00242 9- 8 0.00090 + 10- 1 0.00399 10- 2 0.00576 10- 3 0.00556 10- 4 0.00355 10- 5 0.00012 10- 6 0.96856 10- 7 0.00090 10- 8 0.00242 + 11- 1 0.00009 11- 2 1.04125 11- 3 0.00604 11- 4 0.00482 11- 5 0.00419 11- 6 0.00560 11- 7 0.00073 11- 8 0.00219 + 12- 1 1.04125 12- 2 0.00009 12- 3 0.00482 12- 4 0.00604 12- 5 0.00560 12- 6 0.00419 12- 7 0.00219 12- 8 0.00073 + 13- 1 0.00002 13- 2 0.00530 13- 3 0.00056 13- 4 0.00153 13- 5 0.00486 13- 6 0.00004 13- 7 0.00019 13- 8 0.00103 + 14- 1 0.00530 14- 2 0.00002 14- 3 0.00153 14- 4 0.00056 14- 5 0.00004 14- 6 0.00486 14- 7 0.00103 14- 8 0.00019 + 15- 1 0.01730 15- 2 0.00290 15- 3 0.00022 15- 4 0.03251 15- 5 0.03040 15- 6 0.00057 15- 7 0.00001 15- 8 0.00006 + 16- 1 0.00290 16- 2 0.01730 16- 3 0.03251 16- 4 0.00022 16- 5 0.00057 16- 6 0.03040 16- 7 0.00006 16- 8 0.00001 + 17- 1 0.00000 17- 2 0.00360 17- 3 0.00007 17- 4 0.00009 17- 5 0.00012 17- 6 0.00001 17- 7 0.00001 17- 8 0.00001 + 18- 1 0.00360 18- 2 0.00000 18- 3 0.00009 18- 4 0.00007 18- 5 0.00001 18- 6 0.00012 18- 7 0.00001 18- 8 0.00001 + 19- 1 0.00002 19- 2 0.00807 19- 3 0.00000 19- 4 0.00060 19- 5 0.00028 19- 6 0.00015 19- 7 0.00001 19- 8 0.00004 + 20- 1 0.00807 20- 2 0.00002 20- 3 0.00060 20- 4 0.00000 20- 5 0.00015 20- 6 0.00028 20- 7 0.00004 20- 8 0.00001 + 1- 9 0.00576 1-10 0.00399 1-11 0.00009 1-12 1.04125 1-13 0.00002 1-14 0.00530 1-15 0.01730 1-16 0.00290 + 2- 9 0.00399 2-10 0.00576 2-11 1.04125 2-12 0.00009 2-13 0.00530 2-14 0.00002 2-15 0.00290 2-16 0.01730 + 3- 9 0.00355 3-10 0.00556 3-11 0.00604 3-12 0.00482 3-13 0.00056 3-14 0.00153 3-15 0.00022 3-16 0.03251 + 4- 9 0.00556 4-10 0.00355 4-11 0.00482 4-12 0.00604 4-13 0.00153 4-14 0.00056 4-15 0.03251 4-16 0.00022 + 5- 9 0.96856 5-10 0.00012 5-11 0.00419 5-12 0.00560 5-13 0.00486 5-14 0.00004 5-15 0.03040 5-16 0.00057 + 6- 9 0.00012 6-10 0.96856 6-11 0.00560 6-12 0.00419 6-13 0.00004 6-14 0.00486 6-15 0.00057 6-16 0.03040 + 7- 9 0.00242 7-10 0.00090 7-11 0.00073 7-12 0.00219 7-13 0.00019 7-14 0.00103 7-15 0.00001 7-16 0.00006 + 8- 9 0.00090 8-10 0.00242 8-11 0.00219 8-12 0.00073 8-13 0.00103 8-14 0.00019 8-15 0.00006 8-16 0.00001 + 9- 9 0.00000 9-10 0.00005 9-11 0.00246 9-12 0.00071 9-13 0.00006 9-14 0.00002 9-15 0.00014 9-16 0.00011 + 10- 9 0.00005 10-10 0.00000 10-11 0.00071 10-12 0.00246 10-13 0.00002 10-14 0.00006 10-15 0.00011 10-16 0.00014 + 11- 9 0.00246 11-10 0.00071 11-11 0.00000 11-12 0.00016 11-13 0.96770 11-14 0.00000 11-15 1.93049 11-16 0.00000 + 12- 9 0.00071 12-10 0.00246 12-11 0.00016 12-12 0.00000 12-13 0.00000 12-14 0.96770 12-15 0.00000 12-16 1.93049 + 13- 9 0.00006 13-10 0.00002 13-11 0.96770 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00271 13-16 0.00000 + 14- 9 0.00002 14-10 0.00006 14-11 0.00000 14-12 0.96770 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00271 + 15- 9 0.00014 15-10 0.00011 15-11 1.93049 15-12 0.00000 15-13 0.00271 15-14 0.00000 15-15 0.00000 15-16 0.00361 + 16- 9 0.00011 16-10 0.00014 16-11 0.00000 16-12 1.93049 16-13 0.00000 16-14 0.00271 16-15 0.00361 16-16 0.00000 + 17- 9 0.00181 17-10 0.00001 17-11 0.00302 17-12 0.00000 17-13 0.00911 17-14 -0.00000 17-15 0.97382 17-16 0.00000 + 18- 9 0.00001 18-10 0.00181 18-11 0.00000 18-12 0.00302 18-13 -0.00000 18-14 0.00911 18-15 0.00000 18-16 0.97382 + 19- 9 0.00007 19-10 0.00004 19-11 0.00273 19-12 0.00000 19-13 0.00355 19-14 0.00000 19-15 0.97585 19-16 0.00000 + 20- 9 0.00004 20-10 0.00007 20-11 0.00000 20-12 0.00273 20-13 0.00000 20-14 0.00355 20-15 0.00000 20-16 0.97585 + 1-17 0.00000 1-18 0.00360 1-19 0.00002 1-20 0.00807 + 2-17 0.00360 2-18 0.00000 2-19 0.00807 2-20 0.00002 + 3-17 0.00007 3-18 0.00009 3-19 0.00000 3-20 0.00060 + 4-17 0.00009 4-18 0.00007 4-19 0.00060 4-20 0.00000 + 5-17 0.00012 5-18 0.00001 5-19 0.00028 5-20 0.00015 + 6-17 0.00001 6-18 0.00012 6-19 0.00015 6-20 0.00028 + 7-17 0.00001 7-18 0.00001 7-19 0.00001 7-20 0.00004 + 8-17 0.00001 8-18 0.00001 8-19 0.00004 8-20 0.00001 + 9-17 0.00181 9-18 0.00001 9-19 0.00007 9-20 0.00004 + 10-17 0.00001 10-18 0.00181 10-19 0.00004 10-20 0.00007 + 11-17 0.00302 11-18 0.00000 11-19 0.00273 11-20 0.00000 + 12-17 0.00000 12-18 0.00302 12-19 0.00000 12-20 0.00273 + 13-17 0.00911 13-18 -0.00000 13-19 0.00355 13-20 0.00000 + 14-17 -0.00000 14-18 0.00911 14-19 0.00000 14-20 0.00355 + 15-17 0.97382 15-18 0.00000 15-19 0.97585 15-20 0.00000 + 16-17 0.00000 16-18 0.97382 16-19 0.00000 16-20 0.97585 + 17-17 0.00000 17-18 0.00000 17-19 0.00483 17-20 -0.00000 + 18-17 0.00000 18-18 0.00000 18-19 -0.00000 18-20 0.00483 + 19-17 0.00483 19-18 -0.00000 19-19 0.00000 19-20 0.00000 + 20-17 -0.00000 20-18 0.00483 20-19 0.00000 20-20 0.00000 + + Large bond indices + ------------------ + 1 C - 2 C 0.10626 + 1 C - 3 C 1.38193 + 1 C - 6 C 1.38295 + 1 C - 12 C 1.04125 + 2 C - 4 C 1.38193 + 2 C - 5 C 1.38295 + 2 C - 11 C 1.04125 + 3 C - 4 C 0.10295 + 3 C - 5 C 1.45716 + 3 C - 7 H 0.96964 + 4 C - 6 C 1.45716 + 4 C - 8 H 0.96964 + 5 C - 6 C 0.10403 + 5 C - 9 H 0.96856 + 6 C - 10 H 0.96856 + 11 C - 13 H 0.96770 + 11 C - 15 C 1.93049 + 12 C - 14 H 0.96770 + 12 C - 16 C 1.93049 + 15 C - 17 H 0.97382 + 15 C - 19 H 0.97585 + 16 C - 18 H 0.97382 + 16 C - 20 H 0.97585 + + Free electrons Valency + Number of Sum of + Bond indices - Bond indices + Valency Free electrons Bond indices =Mulliken charge = Net spin population + 1 C 3.97499 2.02320 3.97499 5.99819 -0.00000 + 2 C 3.97499 2.02320 3.97499 5.99819 -0.00000 + 3 C 3.97333 2.08632 3.97333 6.05964 -0.00000 + 4 C 3.97333 2.08632 3.97333 6.05964 -0.00000 + 5 C 3.97410 2.08634 3.97410 6.06044 -0.00000 + 6 C 3.97410 2.08634 3.97410 6.06044 -0.00000 + 7 H 0.99655 -0.05526 0.99655 0.94130 0.00000 + 8 H 0.99655 -0.05526 0.99655 0.94130 0.00000 + 9 H 0.99633 -0.05693 0.99633 0.93940 -0.00000 + 10 H 0.99633 -0.05693 0.99633 0.93940 0.00000 + 11 C 3.97218 2.08307 3.97218 6.05525 -0.00000 + 12 C 3.97218 2.08307 3.97218 6.05525 -0.00000 + 13 H 0.99668 -0.05431 0.99668 0.94236 -0.00000 + 14 H 0.99668 -0.05431 0.99668 0.94236 -0.00000 + 15 C 3.97069 2.15320 3.97069 6.12388 -0.00000 + 16 C 3.97069 2.15320 3.97069 6.12388 -0.00000 + 17 H 0.99652 -0.05553 0.99652 0.94099 -0.00000 + 18 H 0.99652 -0.05553 0.99652 0.94099 -0.00000 + 19 H 0.99622 -0.05768 0.99622 0.93855 -0.00000 + 20 H 0.99622 -0.05768 0.99622 0.93855 0.00000 + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 749 749 8441 2009 7935 42 0 1927 +number of processes/call 6.27e+14 2.83e+13 1.44e+12 0.00e+00 0.00e+00 +bytes total: 7.20e+06 2.34e+06 2.20e+06 2.00e+02 0.00e+00 1.54e+04 +bytes remote: 4.49e+06 6.83e+05 1.62e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 108832 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 14 + current total bytes 0 0 + maximum total bytes 3170776 22510808 + maximum total K-bytes 3171 22511 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 0.8s wall: 0.9s diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_hf_overlaps.in b/data/NWChem/basicNWChem7.0/dvb_sp_hf_overlaps.in new file mode 100644 index 000000000..7ee93530b --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_hf_overlaps.in @@ -0,0 +1,39 @@ + start dvb + title "Divinylbenzene in STO-3G basis set" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 + end + basis + * library sto-3g + end + scf + print "final vectors" "final vectors analysis" "overlap" + end + property + mulliken + dipole + quadrupole + octupole + end + task scf property + diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_hf_overlaps.out b/data/NWChem/basicNWChem7.0/dvb_sp_hf_overlaps.out new file mode 100644 index 000000000..de7a17aa2 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_hf_overlaps.out @@ -0,0 +1,4401 @@ + argument 1 = dvb_sp_hf_overlaps.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:25:06 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_sp_hf_overlaps.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Divinylbenzene in STO-3G basis set + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + + ao basis = "ao basis" + functions = 60 + atoms = 20 + closed shells = 35 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./dvb.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + ==================================== + Begin overlap 1-e integrals + ==================================== +1eov 1 C s 1 C s 1.00000000 +1eov 2 C s 1 C s 0.24836239 +1eov 7 C s 1 C s 0.00030276 +1eov 8 C p 1 C s 0.00013634 +1eov 9 C p 1 C s 0.00081417 +1eov 11 C s 1 C s 0.00000058 +1eov 12 C s 1 C s 0.03557117 +1eov 13 C p 1 C s -0.04481702 +1eov 14 C p 1 C s 0.03839337 +1eov 17 C s 1 C s 0.00158642 +1eov 18 C p 1 C s 0.00234748 +1eov 19 C p 1 C s 0.00287577 +1eov 22 C s 1 C s 0.00156648 +1eov 23 C p 1 C s -0.00126819 +1eov 24 C p 1 C s 0.00344449 +1eov 26 C s 1 C s 0.00000058 +1eov 27 C s 1 C s 0.03557692 +1eov 28 C p 1 C s 0.05494002 +1eov 29 C p 1 C s 0.02157125 +1eov 31 H s 1 C s 0.00509264 +1eov 32 H s 1 C s 0.00007985 +1eov 33 H s 1 C s 0.00007948 +1eov 34 H s 1 C s 0.00508021 +1eov 36 C s 1 C s 0.00000008 +1eov 37 C p 1 C s 0.00000006 +1eov 38 C p 1 C s 0.00000035 +1eov 40 C s 1 C s 0.00000014 +1eov 41 C s 1 C s 0.02955008 +1eov 42 C p 1 C s -0.00979645 +1eov 43 C p 1 C s -0.04830601 +1eov 45 H s 1 C s 0.00000007 +1eov 46 H s 1 C s 0.00486942 +1eov 53 C s 1 C s 0.00115883 +1eov 54 C p 1 C s 0.00066296 +1eov 55 C p 1 C s -0.00272201 +1eov 58 H s 1 C s 0.00074066 +1eov 60 H s 1 C s 0.00005752 +1eov 1 C s 2 C s 0.24836239 +1eov 2 C s 2 C s 1.00000000 +1eov 6 C s 2 C s 0.00030276 +1eov 7 C s 2 C s 0.02186954 +1eov 8 C p 2 C s 0.00590170 +1eov 9 C p 2 C s 0.03524407 +1eov 11 C s 2 C s 0.03557117 +1eov 12 C s 2 C s 0.35371041 +1eov 13 C p 2 C s -0.28849089 +1eov 14 C p 2 C s 0.24714128 +1eov 16 C s 2 C s 0.00158642 +1eov 17 C s 2 C s 0.05618847 +1eov 18 C p 2 C s 0.05279983 +1eov 19 C p 2 C s 0.06468219 +1eov 21 C s 2 C s 0.00156648 +1eov 22 C s 2 C s 0.05577904 +1eov 23 C p 2 C s -0.02866212 +1eov 24 C p 2 C s 0.07784841 +1eov 26 C s 2 C s 0.03557692 +1eov 27 C s 2 C s 0.35374328 +1eov 28 C p 2 C s 0.35361990 +1eov 29 C p 2 C s 0.13884273 +1eov 31 H s 2 C s 0.09300775 +1eov 32 H s 2 C s 0.00590154 +1eov 33 H s 2 C s 0.00588416 +1eov 34 H s 2 C s 0.09284483 +1eov 35 C s 2 C s 0.00000008 +1eov 36 C s 2 C s 0.00025963 +1eov 37 C p 2 C s 0.00010165 +1eov 38 C p 2 C s 0.00056623 +1eov 40 C s 2 C s 0.02955008 +1eov 41 C s 2 C s 0.31760627 +1eov 42 C p 2 C s -0.06995906 +1eov 43 C p 2 C s -0.34496609 +1eov 45 H s 2 C s 0.00008155 +1eov 46 H s 2 C s 0.09006704 +1eov 48 C s 2 C s 0.00000715 +1eov 49 C p 2 C s -0.00000046 +1eov 50 C p 2 C s 0.00001894 +1eov 52 C s 2 C s 0.00115883 +1eov 53 C s 2 C s 0.04688356 +1eov 54 C p 2 C s 0.01682232 +1eov 55 C p 2 C s -0.06907006 +1eov 57 H s 2 C s 0.00002394 +1eov 58 H s 2 C s 0.02467969 +1eov 59 H s 2 C s 0.00000031 +1eov 60 H s 2 C s 0.00480795 +1eov 3 C p 3 C p 1.00000000 +1eov 4 C p 4 C p 1.00000000 +1eov 5 C p 5 C p 1.00000000 +1eov 6 C s 3 C p -0.00013634 +1eov 6 C s 4 C p -0.00081417 +1eov 7 C s 3 C p -0.00590170 +1eov 7 C s 4 C p -0.03524407 +1eov 8 C p 3 C p 0.00660737 +1eov 9 C p 3 C p -0.01021452 +1eov 8 C p 4 C p -0.01021452 +1eov 9 C p 4 C p -0.05268175 +1eov 10 C p 5 C p 0.00831781 +1eov 11 C s 3 C p 0.04481702 +1eov 11 C s 4 C p -0.03839337 +1eov 12 C s 3 C p 0.28849089 +1eov 12 C s 4 C p -0.24714128 +1eov 13 C p 3 C p -0.10189816 +1eov 14 C p 3 C p 0.26261039 +1eov 13 C p 4 C p 0.26261039 +1eov 14 C p 4 C p -0.02032026 +1eov 15 C p 5 C p 0.20464999 +1eov 16 C s 3 C p -0.00234748 +1eov 16 C s 4 C p -0.00287577 +1eov 17 C s 3 C p -0.05279983 +1eov 17 C s 4 C p -0.06468219 +1eov 18 C p 3 C p -0.03131094 +1eov 19 C p 3 C p -0.06690995 +1eov 18 C p 4 C p -0.06690995 +1eov 19 C p 4 C p -0.05866033 +1eov 20 C p 5 C p 0.02330740 +1eov 21 C s 3 C p 0.00126819 +1eov 21 C s 4 C p -0.00344449 +1eov 22 C s 3 C p 0.02866212 +1eov 22 C s 4 C p -0.07784841 +1eov 23 C p 3 C p 0.00691013 +1eov 24 C p 3 C p 0.04402519 +1eov 23 C p 4 C p 0.04402519 +1eov 24 C p 4 C p -0.09645639 +1eov 25 C p 5 C p 0.02311926 +1eov 26 C s 3 C p -0.05494002 +1eov 26 C s 4 C p -0.02157125 +1eov 27 C s 3 C p -0.35361990 +1eov 27 C s 4 C p -0.13884273 +1eov 28 C p 3 C p -0.25587393 +1eov 29 C p 3 C p -0.18082655 +1eov 28 C p 4 C p -0.18082655 +1eov 29 C p 4 C p 0.13367656 +1eov 30 C p 5 C p 0.20467497 +1eov 31 H s 3 C p 0.11684634 +1eov 31 H s 4 C p -0.03019589 +1eov 32 H s 3 C p -0.00737838 +1eov 32 H s 4 C p -0.00651680 +1eov 33 H s 3 C p 0.00484048 +1eov 33 H s 4 C p -0.00854096 +1eov 34 H s 3 C p -0.12012197 +1eov 34 H s 4 C p 0.00954436 +1eov 35 C s 3 C p -0.00000006 +1eov 35 C s 4 C p -0.00000035 +1eov 36 C s 3 C p -0.00010165 +1eov 36 C s 4 C p -0.00056623 +1eov 37 C p 3 C p 0.00004318 +1eov 38 C p 3 C p -0.00022448 +1eov 37 C p 4 C p -0.00022448 +1eov 38 C p 4 C p 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C p 1.00000000 +1eov 51 C p 51 C p 1.00000000 +1eov 57 H s 49 C p 0.45887461 +1eov 57 H s 50 C p 0.07654896 +1eov 59 H s 49 C p -0.13399724 +1eov 59 H s 50 C p -0.44524958 +1eov 2 C s 52 C s 0.00115883 +1eov 3 C p 52 C s -0.00066296 +1eov 4 C p 52 C s 0.00272201 +1eov 12 C s 52 C s 0.00000298 +1eov 13 C p 52 C s -0.00000476 +1eov 14 C p 52 C s 0.00000960 +1eov 17 C s 52 C s 0.00000004 +1eov 18 C p 52 C s 0.00000004 +1eov 19 C p 52 C s 0.00000017 +1eov 27 C s 52 C s 0.00012010 +1eov 28 C p 52 C s 0.00008248 +1eov 29 C p 52 C s 0.00034098 +1eov 31 H s 52 C s 0.00000570 +1eov 32 H s 52 C s 0.00000002 +1eov 34 H s 52 C s 0.00089160 +1eov 40 C s 52 C s 0.00000224 +1eov 41 C s 52 C s 0.04283572 +1eov 42 C p 52 C s -0.04749158 +1eov 43 C p 52 C s 0.05282630 +1eov 46 H s 52 C s 0.00610975 +1eov 52 C s 52 C s 1.00000000 +1eov 53 C s 52 C s 0.24836239 +1eov 58 H s 52 C s 0.06141276 +1eov 60 H s 52 C s 0.06131344 +1eov 1 C s 53 C s 0.00115883 +1eov 2 C s 53 C s 0.04688356 +1eov 3 C p 53 C s -0.01682232 +1eov 4 C p 53 C s 0.06907006 +1eov 7 C s 53 C s 0.00000715 +1eov 8 C p 53 C s -0.00000046 +1eov 9 C p 53 C s 0.00001894 +1eov 11 C s 53 C s 0.00000298 +1eov 12 C s 53 C s 0.00173815 +1eov 13 C p 53 C s -0.00152273 +1eov 14 C p 53 C s 0.00307343 +1eov 16 C s 53 C s 0.00000004 +1eov 17 C s 53 C s 0.00017692 +1eov 18 C p 53 C s 0.00008529 +1eov 19 C p 53 C s 0.00039134 +1eov 22 C s 53 C s 0.00002499 +1eov 23 C p 53 C s -0.00001818 +1eov 24 C p 53 C s 0.00005985 +1eov 26 C s 53 C s 0.00012010 +1eov 27 C s 53 C s 0.01304826 +1eov 28 C p 53 C s 0.00523759 +1eov 29 C p 53 C s 0.02165256 +1eov 31 H s 53 C s 0.00116395 +1eov 32 H s 53 C s 0.00003531 +1eov 33 H s 53 C s 0.00000177 +1eov 34 H s 53 C s 0.02791634 +1eov 38 C p 53 C s 0.00000002 +1eov 40 C s 53 C s 0.04283572 +1eov 41 C s 53 C s 0.39315379 +1eov 42 C p 53 C s -0.27265559 +1eov 43 C p 53 C s 0.30328297 +1eov 46 H s 53 C s 0.10603987 +1eov 52 C s 53 C s 0.24836239 +1eov 53 C s 53 C s 1.00000000 +1eov 58 H s 53 C s 0.48732173 +1eov 60 H s 53 C s 0.48692411 +1eov 1 C s 54 C p 0.00066296 +1eov 1 C s 55 C p -0.00272201 +1eov 2 C s 54 C p 0.01682232 +1eov 2 C s 55 C p -0.06907006 +1eov 3 C p 54 C p 0.01247550 +1eov 4 C p 54 C p 0.02712642 +1eov 3 C p 55 C p 0.02712642 +1eov 4 C p 55 C p -0.09229496 +1eov 5 C p 56 C p 0.01908226 +1eov 7 C s 54 C p 0.00000046 +1eov 7 C s 55 C p -0.00001894 +1eov 8 C p 54 C p 0.00000222 +1eov 9 C p 54 C p 0.00000121 +1eov 8 C p 55 C p 0.00000121 +1eov 9 C p 55 C p -0.00004804 +1eov 10 C p 56 C p 0.00000225 +1eov 11 C s 54 C p 0.00000476 +1eov 11 C s 55 C p -0.00000960 +1eov 12 C s 54 C p 0.00152273 +1eov 12 C s 55 C p -0.00307343 +1eov 13 C p 54 C p -0.00079266 +1eov 14 C p 54 C p 0.00277198 +1eov 13 C p 55 C p 0.00277198 +1eov 14 C p 55 C p -0.00501418 +1eov 15 C p 56 C p 0.00058071 +1eov 16 C s 54 C p -0.00000004 +1eov 16 C s 55 C p -0.00000017 +1eov 17 C s 54 C p -0.00008529 +1eov 17 C s 55 C p -0.00039134 +1eov 18 C p 54 C p 0.00001509 +1eov 19 C p 54 C p -0.00019062 +1eov 18 C p 55 C p -0.00019062 +1eov 19 C p 55 C p -0.00081804 +1eov 20 C p 56 C p 0.00005663 +1eov 22 C s 54 C p 0.00001818 +1eov 22 C s 55 C p -0.00005985 +1eov 23 C p 54 C p -0.00000539 +1eov 24 C p 54 C p 0.00004373 +1eov 23 C p 55 C p 0.00004373 +1eov 24 C p 55 C p -0.00013604 +1eov 25 C p 56 C p 0.00000789 +1eov 26 C s 54 C p -0.00008248 +1eov 26 C s 55 C p -0.00034098 +1eov 27 C s 54 C p -0.00523759 +1eov 27 C s 55 C p -0.02165256 +1eov 28 C p 54 C p 0.00254866 +1eov 29 C p 54 C p -0.00923685 +1eov 28 C p 55 C p -0.00923685 +1eov 29 C p 55 C p -0.03340281 +1eov 30 C p 56 C p 0.00478298 +1eov 31 H s 54 C p 0.00144175 +1eov 31 H s 55 C p -0.00160185 +1eov 32 H s 54 C p -0.00003055 +1eov 32 H s 55 C p -0.00007317 +1eov 33 H s 54 C p 0.00000176 +1eov 33 H s 55 C p -0.00000419 +1eov 34 H s 54 C p -0.02333733 +1eov 34 H s 55 C p -0.03403698 +1eov 36 C s 55 C p -0.00000002 +1eov 38 C p 55 C p -0.00000007 +1eov 40 C s 54 C p 0.04749158 +1eov 40 C s 55 C p -0.05282630 +1eov 41 C s 54 C p 0.27265559 +1eov 41 C s 55 C p -0.30328297 +1eov 42 C p 54 C p -0.01649701 +1eov 43 C p 54 C p 0.28028940 +1eov 42 C p 55 C p 0.28028940 +1eov 43 C p 55 C p -0.07628724 +1eov 44 C p 56 C p 0.23548705 +1eov 45 H s 55 C p -0.00000003 +1eov 46 H s 54 C p 0.12644547 +1eov 46 H s 55 C p -0.04804938 +1eov 54 C p 54 C p 1.00000000 +1eov 55 C p 55 C p 1.00000000 +1eov 56 C p 56 C p 1.00000000 +1eov 58 H s 54 C p -0.45887461 +1eov 58 H s 55 C p -0.07654896 +1eov 60 H s 54 C p 0.13399724 +1eov 60 H s 55 C p 0.44524958 +1eov 2 C s 57 H s 0.00002394 +1eov 3 C p 57 H s 0.00001260 +1eov 4 C p 57 H s -0.00005332 +1eov 6 C s 57 H s 0.00074066 +1eov 7 C s 57 H s 0.02467969 +1eov 8 C p 57 H s 0.02185510 +1eov 9 C p 57 H s -0.02971915 +1eov 11 C s 57 H s 0.00000294 +1eov 12 C s 57 H s 0.00077915 +1eov 13 C p 57 H s 0.00004529 +1eov 14 C p 57 H s -0.00147734 +1eov 16 C s 57 H s 0.00000237 +1eov 17 C s 57 H s 0.00068401 +1eov 18 C p 57 H s 0.00085251 +1eov 19 C p 57 H s -0.00099155 +1eov 21 C s 57 H s 0.00076401 +1eov 22 C s 57 H s 0.02519238 +1eov 23 C p 57 H s 0.00476106 +1eov 24 C p 57 H s -0.03728513 +1eov 27 C s 57 H s 0.00002475 +1eov 28 C p 57 H s 0.00002728 +1eov 29 C p 57 H s -0.00004952 +1eov 31 H s 57 H s 0.00029688 +1eov 32 H s 57 H s 0.00023842 +1eov 33 H s 57 H s 0.08943587 +1eov 34 H s 57 H s 0.00000137 +1eov 35 C s 57 H s 0.00560597 +1eov 36 C s 57 H s 0.09965606 +1eov 37 C p 57 H s 0.11842404 +1eov 38 C p 57 H s -0.04900979 +1eov 41 C s 57 H s 0.00000008 +1eov 42 C p 57 H s 0.00000003 +1eov 43 C p 57 H s -0.00000023 +1eov 45 H s 57 H s 0.01461637 +1eov 46 H s 57 H s 0.00000015 +1eov 47 C s 57 H s 0.06141276 +1eov 48 C s 57 H s 0.48732173 +1eov 49 C p 57 H s 0.45887461 +1eov 50 C p 57 H s 0.07654896 +1eov 57 H s 57 H s 1.00000000 +1eov 59 H s 57 H s 0.14896581 +1eov 1 C s 58 H s 0.00074066 +1eov 2 C s 58 H s 0.02467969 +1eov 3 C p 58 H s -0.02185510 +1eov 4 C p 58 H s 0.02971915 +1eov 7 C s 58 H s 0.00002394 +1eov 8 C p 58 H s -0.00001260 +1eov 9 C p 58 H s 0.00005332 +1eov 11 C s 58 H s 0.00000237 +1eov 12 C s 58 H s 0.00068401 +1eov 13 C p 58 H s -0.00085251 +1eov 14 C p 58 H s 0.00099155 +1eov 16 C s 58 H s 0.00000294 +1eov 17 C s 58 H s 0.00077915 +1eov 18 C p 58 H s -0.00004529 +1eov 19 C p 58 H s 0.00147734 +1eov 22 C s 58 H s 0.00002475 +1eov 23 C p 58 H s -0.00002728 +1eov 24 C p 58 H s 0.00004952 +1eov 26 C s 58 H s 0.00076401 +1eov 27 C s 58 H s 0.02519238 +1eov 28 C p 58 H s -0.00476106 +1eov 29 C p 58 H s 0.03728513 +1eov 31 H s 58 H s 0.00023842 +1eov 32 H s 58 H s 0.00029688 +1eov 33 H s 58 H s 0.00000137 +1eov 34 H s 58 H s 0.08943587 +1eov 36 C s 58 H s 0.00000008 +1eov 37 C p 58 H s -0.00000003 +1eov 38 C p 58 H s 0.00000023 +1eov 40 C s 58 H s 0.00560597 +1eov 41 C s 58 H s 0.09965606 +1eov 42 C p 58 H s -0.11842404 +1eov 43 C p 58 H s 0.04900979 +1eov 45 H s 58 H s 0.00000015 +1eov 46 H s 58 H s 0.01461637 +1eov 52 C s 58 H s 0.06141276 +1eov 53 C s 58 H s 0.48732173 +1eov 54 C p 58 H s -0.45887461 +1eov 55 C p 58 H s -0.07654896 +1eov 58 H s 58 H s 1.00000000 +1eov 60 H s 58 H s 0.14896581 +1eov 2 C s 59 H s 0.00000031 +1eov 3 C p 59 H s -0.00000003 +1eov 4 C p 59 H s -0.00000084 +1eov 6 C s 59 H s 0.00005752 +1eov 7 C s 59 H s 0.00480795 +1eov 8 C p 59 H s 0.00065662 +1eov 9 C p 59 H s -0.00810581 +1eov 12 C s 59 H s 0.00000753 +1eov 13 C p 59 H s -0.00000414 +1eov 14 C p 59 H s -0.00001769 +1eov 16 C s 59 H s 0.00000028 +1eov 17 C s 59 H s 0.00019170 +1eov 18 C p 59 H s 0.00011575 +1eov 19 C p 59 H s -0.00037677 +1eov 21 C s 59 H s 0.00000329 +1eov 22 C s 59 H s 0.00083477 +1eov 23 C p 59 H s -0.00039290 +1eov 24 C p 59 H s -0.00152729 +1eov 27 C s 59 H s 0.00000176 +1eov 28 C p 59 H s 0.00000086 +1eov 29 C p 59 H s -0.00000442 +1eov 31 H s 59 H s 0.00000158 +1eov 32 H s 59 H s 0.00025053 +1eov 33 H s 59 H s 0.00263748 +1eov 34 H s 59 H s 0.00000016 +1eov 35 C s 59 H s 0.00577180 +1eov 36 C s 59 H s 0.10177202 +1eov 37 C p 59 H s 0.03568903 +1eov 38 C p 59 H s -0.12555351 +1eov 45 H s 59 H s 0.05493265 +1eov 47 C s 59 H s 0.06131344 +1eov 48 C s 59 H s 0.48692411 +1eov 49 C p 59 H s -0.13399724 +1eov 50 C p 59 H s -0.44524958 +1eov 57 H s 59 H s 0.14896581 +1eov 59 H s 59 H s 1.00000000 +1eov 1 C s 60 H s 0.00005752 +1eov 2 C s 60 H s 0.00480795 +1eov 3 C p 60 H s -0.00065662 +1eov 4 C p 60 H s 0.00810581 +1eov 7 C s 60 H s 0.00000031 +1eov 8 C p 60 H s 0.00000003 +1eov 9 C p 60 H s 0.00000084 +1eov 11 C s 60 H s 0.00000028 +1eov 12 C s 60 H s 0.00019170 +1eov 13 C p 60 H s -0.00011575 +1eov 14 C p 60 H s 0.00037677 +1eov 17 C s 60 H s 0.00000753 +1eov 18 C p 60 H s 0.00000414 +1eov 19 C p 60 H s 0.00001769 +1eov 22 C s 60 H s 0.00000176 +1eov 23 C p 60 H s -0.00000086 +1eov 24 C p 60 H s 0.00000442 +1eov 26 C s 60 H s 0.00000329 +1eov 27 C s 60 H s 0.00083477 +1eov 28 C p 60 H s 0.00039290 +1eov 29 C p 60 H s 0.00152729 +1eov 31 H s 60 H s 0.00025053 +1eov 32 H s 60 H s 0.00000158 +1eov 33 H s 60 H s 0.00000016 +1eov 34 H s 60 H s 0.00263748 +1eov 40 C s 60 H s 0.00577180 +1eov 41 C s 60 H s 0.10177202 +1eov 42 C p 60 H s -0.03568903 +1eov 43 C p 60 H s 0.12555351 +1eov 46 H s 60 H s 0.05493265 +1eov 52 C s 60 H s 0.06131344 +1eov 53 C s 60 H s 0.48692411 +1eov 54 C p 60 H s 0.13399724 +1eov 55 C p 60 H s 0.44524958 +1eov 58 H s 60 H s 0.14896581 +1eov 60 H s 60 H s 1.00000000 + ==================================== + End overlap 1-e integrals + ==================================== + + Forming initial guess at 0.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -376.44825176 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -379.7024515658 7.56D-01 1.81D-01 0.4 + 2 -379.7670218883 1.53D-01 4.40D-02 0.4 + 3 -379.7689554257 6.43D-03 2.31D-03 0.5 + 4 -379.7689624910 3.37D-05 9.25D-06 0.6 + + + Final RHF results + ------------------ + + Total SCF energy = -379.768962491014 + One-electron energy = -1400.222183962420 + Two-electron energy = 574.516209303959 + Nuclear repulsion energy = 445.937012167446 + + Time for solution = 0.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 bu 2 ag 3 bu 4 ag 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 ag 44 bu 45 ag + + Final eigenvalues + ----------------- + + 1 + 1 -11.0406 + 2 -11.0405 + 3 -11.0316 + 4 -11.0316 + 5 -11.0290 + 6 -11.0288 + 7 -11.0286 + 8 -11.0286 + 9 -11.0175 + 10 -11.0175 + 11 -1.0903 + 12 -1.0203 + 13 -0.9749 + 14 -0.9503 + 15 -0.9096 + 16 -0.7999 + 17 -0.7628 + 18 -0.7276 + 19 -0.6968 + 20 -0.6281 + 21 -0.6057 + 22 -0.5729 + 23 -0.5536 + 24 -0.5532 + 25 -0.5254 + 26 -0.4967 + 27 -0.4925 + 28 -0.4637 + 29 -0.4464 + 30 -0.4217 + 31 -0.4156 + 32 -0.3770 + 33 -0.3151 + 34 -0.2784 + 35 -0.2222 + 36 0.1990 + 37 0.2685 + 38 0.3088 + 39 0.3971 + 40 0.5218 + 41 0.5650 + 42 0.5756 + 43 0.6216 + 44 0.6258 + 45 0.6582 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 1 Occ=2.000000D+00 E=-1.104059D+01 Symmetry=bu + MO Center= -4.6D-12, -2.8D-11, 1.1D-21, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701483 1 C s 6 -0.701483 2 C s + + Vector 2 Occ=2.000000D+00 E=-1.104052D+01 Symmetry=ag + MO Center= 4.6D-12, 2.8D-11, 5.9D-32, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.701542 1 C s 6 0.701542 2 C s + + Vector 3 Occ=2.000000D+00 E=-1.103159D+01 Symmetry=bu + MO Center= -2.4D-11, -1.5D-10, -8.4D-22, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.701357 11 C s 40 -0.701357 12 C s + + Vector 4 Occ=2.000000D+00 E=-1.103159D+01 Symmetry=ag + MO Center= 2.7D-11, 1.4D-10, 2.1D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.701320 11 C s 40 0.701320 12 C s + + Vector 5 Occ=2.000000D+00 E=-1.102896D+01 Symmetry=bu + MO Center= -8.4D-13, -1.7D-12, 3.4D-21, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.594681 5 C s 26 -0.594681 6 C s + 11 0.372717 3 C s 16 -0.372717 4 C s + + Vector 6 Occ=2.000000D+00 E=-1.102883D+01 Symmetry=ag + MO Center= 8.4D-14, 7.6D-14, 1.9D-32, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.636098 5 C s 26 0.636098 6 C s + 11 0.296533 3 C s 16 0.296533 4 C s + + Vector 7 Occ=2.000000D+00 E=-1.102861D+01 Symmetry=bu + MO Center= 3.8D-15, -1.8D-14, -1.5D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.594365 3 C s 16 -0.594365 4 C s + 21 -0.372219 5 C s 26 0.372219 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.102859D+01 Symmetry=ag + MO Center= 7.8D-13, 1.7D-12, -3.8D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.635860 3 C s 16 0.635860 4 C s + 21 -0.296035 5 C s 26 -0.296035 6 C s + + Vector 9 Occ=2.000000D+00 E=-1.101748D+01 Symmetry=bu + MO Center= -1.5D-12, 1.6D-11, 5.0D-23, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.701435 15 C s 52 -0.701435 16 C s + + Vector 10 Occ=2.000000D+00 E=-1.101748D+01 Symmetry=ag + MO Center= -8.7D-13, -1.3D-11, 7.1D-19, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.701435 15 C s 52 0.701435 16 C s + + Vector 11 Occ=2.000000D+00 E=-1.090299D+00 Symmetry=ag + MO Center= 3.7D-15, 3.7D-15, -1.3D-18, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.275368 1 C s 7 0.275368 2 C s + 12 0.247273 3 C s 17 0.247273 4 C s + 22 0.247126 5 C s 27 0.247126 6 C s + + Vector 12 Occ=2.000000D+00 E=-1.020254D+00 Symmetry=bu + MO Center= -3.3D-15, 1.0D-15, -3.8D-31, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.298699 11 C s 41 -0.298699 12 C s + 2 -0.270806 1 C s 7 0.270806 2 C s + 48 0.213652 15 C s 53 -0.213652 16 C s + + Vector 13 Occ=2.000000D+00 E=-9.749254D-01 Symmetry=ag + MO Center= -2.3D-15, 1.0D-14, 3.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314473 11 C s 41 0.314473 12 C s + 48 0.310076 15 C s 53 0.310076 16 C s + + Vector 14 Occ=2.000000D+00 E=-9.503033D-01 Symmetry=bu + MO Center= -4.2D-15, 1.2D-16, -3.4D-32, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.357133 3 C s 17 -0.357133 4 C s + 22 0.325008 5 C s 27 -0.325008 6 C s + + Vector 15 Occ=2.000000D+00 E=-9.096345D-01 Symmetry=bu + MO Center= -1.7D-15, -8.5D-15, -6.9D-20, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.292220 15 C s 53 -0.292220 16 C s + 2 0.279079 1 C s 7 -0.279079 2 C s + 22 -0.200698 5 C s 27 0.200698 6 C s + + Vector 16 Occ=2.000000D+00 E=-7.998830D-01 Symmetry=ag + MO Center= -1.0D-15, 1.8D-15, 2.1D-16, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.239926 15 C s 53 0.239926 16 C s + 22 0.229429 5 C s 27 0.229429 6 C s + 2 -0.212930 1 C s 7 -0.212930 2 C s + 14 -0.159170 3 C py 19 0.159170 4 C py + 36 -0.159504 11 C s 41 -0.159504 12 C s + + Vector 17 Occ=2.000000D+00 E=-7.628268D-01 Symmetry=ag + MO Center= 1.1D-15, 6.5D-16, -5.9D-17, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.324855 3 C s 17 0.324855 4 C s + 3 0.189935 1 C px 8 -0.189935 2 C px + 22 -0.180804 5 C s 27 -0.180804 6 C s + 31 0.173636 7 H s 32 0.173636 8 H s + 24 0.169743 5 C py 29 -0.169743 6 C py + + Vector 18 Occ=2.000000D+00 E=-7.276317D-01 Symmetry=bu + MO Center= 1.7D-15, -1.3D-15, -1.2D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.297522 11 C s 41 -0.297522 12 C s + 48 -0.248206 15 C s 53 0.248206 16 C s + 45 0.174840 13 H s 46 -0.174840 14 H s + 57 -0.163892 17 H s 58 0.163892 18 H s + + Vector 19 Occ=2.000000D+00 E=-6.967772D-01 Symmetry=ag + MO Center= 2.5D-16, 3.2D-16, 1.9D-16, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.194626 5 C px 28 -0.194626 6 C px + 36 0.187351 11 C s 41 0.187351 12 C s + 13 0.174310 3 C px 18 -0.174310 4 C px + 2 -0.170808 1 C s 7 -0.170808 2 C s + 33 0.168856 9 H s 34 0.168856 10 H s + + Vector 20 Occ=2.000000D+00 E=-6.280522D-01 Symmetry=ag + MO Center= 1.5D-16, 4.4D-16, -1.2D-34, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.204700 15 C px 54 -0.204700 16 C px + 38 0.183205 11 C py 43 -0.183205 12 C py + 57 0.178852 17 H s 58 0.178852 18 H s + 45 -0.152733 13 H s 46 -0.152733 14 H s + + Vector 21 Occ=2.000000D+00 E=-6.056780D-01 Symmetry=bu + MO Center= 1.0D-16, -1.1D-15, -3.7D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.215048 11 C px 42 0.215048 12 C px + 50 0.201798 15 C py 55 0.201798 16 C py + 14 0.181913 3 C py 19 0.181913 4 C py + 59 -0.179094 19 H s 60 0.179094 20 H s + 45 -0.165299 13 H s 46 0.165299 14 H s + + Vector 22 Occ=2.000000D+00 E=-5.729426D-01 Symmetry=bu + MO Center= -7.4D-16, -6.0D-16, 6.9D-19, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.234899 9 H s 34 -0.234899 10 H s + 31 -0.225759 7 H s 32 0.225759 8 H s + 2 0.223491 1 C s 7 -0.223491 2 C s + 13 -0.220802 3 C px 18 -0.220802 4 C px + 24 -0.179464 5 C py 29 -0.179464 6 C py + + Vector 23 Occ=2.000000D+00 E=-5.536035D-01 Symmetry=bu + MO Center= -6.8D-16, -6.8D-16, 7.3D-32, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.252837 15 C px 54 0.252837 16 C px + 23 0.248952 5 C px 28 0.248952 6 C px + 3 -0.221990 1 C px 8 -0.221990 2 C px + 57 0.222772 17 H s 58 -0.222772 18 H s + 38 0.178895 11 C py 43 0.178895 12 C py + + Vector 24 Occ=2.000000D+00 E=-5.531658D-01 Symmetry=ag + MO Center= -2.4D-16, 2.6D-15, -2.2D-18, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.336239 15 C py 55 -0.336239 16 C py + 59 -0.268357 19 H s 60 -0.268357 20 H s + 37 0.248998 11 C px 42 -0.248998 12 C px + 45 -0.151363 13 H s 46 -0.151363 14 H s + + Vector 25 Occ=2.000000D+00 E=-5.253606D-01 Symmetry=bu + MO Center= -4.6D-16, 3.1D-16, -5.2D-33, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.299404 3 C px 18 0.299404 4 C px + 31 0.258504 7 H s 32 -0.258504 8 H s + 24 -0.232845 5 C py 29 -0.232845 6 C py + 33 0.223596 9 H s 34 -0.223596 10 H s + 23 0.179046 5 C px 28 0.179046 6 C px + + Vector 26 Occ=2.000000D+00 E=-4.966990D-01 Symmetry=bu + MO Center= -9.4D-17, -1.1D-15, -1.9D-19, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.238942 15 C py 55 -0.238942 16 C py + 14 0.222972 3 C py 19 0.222972 4 C py + 37 -0.201999 11 C px 42 -0.201999 12 C px + 38 0.188759 11 C py 43 0.188759 12 C py + 24 -0.184876 5 C py 29 -0.184876 6 C py + + Vector 27 Occ=2.000000D+00 E=-4.925280D-01 Symmetry=ag + MO Center= -1.3D-16, 5.4D-16, -7.6D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.296131 15 C px 54 -0.296131 16 C px + 57 0.273185 17 H s 58 0.273185 18 H s + 37 -0.209362 11 C px 42 0.209362 12 C px + 45 0.202959 13 H s 46 0.202959 14 H s + 31 -0.156851 7 H s 32 -0.156851 8 H s + + Vector 28 Occ=2.000000D+00 E=-4.637308D-01 Symmetry=au + MO Center= 7.1D-17, 2.2D-16, 4.5D-18, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.331504 1 C pz 10 0.331504 2 C pz + 15 0.302831 3 C pz 20 0.302831 4 C pz + 25 0.301868 5 C pz 30 0.301868 6 C pz + 39 0.165577 11 C pz 44 0.165577 12 C pz + + Vector 29 Occ=2.000000D+00 E=-4.464302D-01 Symmetry=bu + MO Center= 4.2D-16, 4.0D-16, -2.5D-32, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.257252 13 H s 46 -0.257252 14 H s + 4 0.243719 1 C py 9 0.243719 2 C py + 57 0.226298 17 H s 58 -0.226298 18 H s + 37 -0.214534 11 C px 42 -0.214534 12 C px + 59 -0.211967 19 H s 60 0.211967 20 H s + + Vector 30 Occ=2.000000D+00 E=-4.216550D-01 Symmetry=ag + MO Center= -5.5D-17, 3.7D-18, -8.1D-20, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.268212 3 C py 19 0.268212 4 C py + 4 0.260257 1 C py 9 -0.260257 2 C py + 33 -0.253899 9 H s 34 -0.253899 10 H s + 38 0.232935 11 C py 43 -0.232935 12 C py + 24 0.223473 5 C py 29 -0.223473 6 C py + + Vector 31 Occ=2.000000D+00 E=-4.156220D-01 Symmetry=ag + MO Center= -5.6D-17, 1.1D-16, 5.7D-18, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.278853 1 C px 8 -0.278853 2 C px + 23 0.269038 5 C px 28 -0.269038 6 C px + 31 -0.251625 7 H s 32 -0.251625 8 H s + 13 -0.210356 3 C px 18 0.210356 4 C px + 45 -0.183775 13 H s 46 -0.183775 14 H s + + Vector 32 Occ=2.000000D+00 E=-3.769631D-01 Symmetry=bg + MO Center= 4.2D-17, 5.3D-15, 3.9D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.383213 11 C pz 44 -0.383213 12 C pz + 5 -0.318675 1 C pz 10 0.318675 2 C pz + 51 0.306666 15 C pz 56 -0.306666 16 C pz + + Vector 33 Occ=2.000000D+00 E=-3.151268D-01 Symmetry=au + MO Center= -2.1D-16, -5.4D-15, -1.0D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.426295 15 C pz 56 0.426295 16 C pz + 39 0.415175 11 C pz 44 0.415175 12 C pz + 15 -0.164508 3 C pz 20 -0.164508 4 C pz + 25 -0.164934 5 C pz 30 -0.164934 6 C pz + + Vector 34 Occ=2.000000D+00 E=-2.783651D-01 Symmetry=bg + MO Center= -2.7D-17, 5.2D-17, 4.0D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.459816 3 C pz 20 -0.459816 4 C pz + 25 0.461493 5 C pz 30 -0.461493 6 C pz + + Vector 35 Occ=2.000000D+00 E=-2.221904D-01 Symmetry=bg + MO Center= 6.4D-16, 2.8D-17, 3.8D-19, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.417993 1 C pz 10 -0.417993 2 C pz + 51 0.358184 15 C pz 56 -0.358184 16 C pz + 15 0.231889 3 C pz 20 -0.231889 4 C pz + 25 -0.232000 5 C pz 30 0.232000 6 C pz + 39 0.218349 11 C pz 44 -0.218349 12 C pz + + Vector 36 Occ=0.000000D+00 E= 1.989924D-01 Symmetry=au + MO Center= 3.8D-17, 6.7D-17, -1.8D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.471534 1 C pz 10 0.471534 2 C pz + 51 -0.414928 15 C pz 56 -0.414928 16 C pz + 25 -0.278569 5 C pz 30 -0.278569 6 C pz + 15 -0.249973 3 C pz 20 -0.249973 4 C pz + 39 0.246934 11 C pz 44 0.246934 12 C pz + + Vector 37 Occ=0.000000D+00 E= 2.685138D-01 Symmetry=au + MO Center= -5.3D-16, 5.1D-17, -3.9D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.578558 3 C pz 20 0.578558 4 C pz + 25 -0.558106 5 C pz 30 -0.558106 6 C pz + + Vector 38 Occ=0.000000D+00 E= 3.088252D-01 Symmetry=bg + MO Center= -3.0D-17, -8.7D-16, 1.2D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.531237 15 C pz 56 0.531237 16 C pz + 39 0.524391 11 C pz 44 -0.524391 12 C pz + 15 0.225543 3 C pz 20 -0.225543 4 C pz + 25 -0.220434 5 C pz 30 0.220434 6 C pz + + Vector 39 Occ=0.000000D+00 E= 3.970770D-01 Symmetry=au + MO Center= 7.9D-17, 4.6D-16, -1.5D-16, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.535070 11 C pz 44 0.535070 12 C pz + 5 -0.473494 1 C pz 10 -0.473494 2 C pz + 51 -0.407351 15 C pz 56 -0.407351 16 C pz + 25 0.186775 5 C pz 30 0.186775 6 C pz + 15 0.161862 3 C pz 20 0.161862 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.217566D-01 Symmetry=bg + MO Center= 7.8D-17, 8.1D-17, 5.3D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.538711 1 C pz 10 -0.538711 2 C pz + 15 -0.469482 3 C pz 20 0.469482 4 C pz + 25 0.471487 5 C pz 30 -0.471487 6 C pz + 39 0.278750 11 C pz 44 -0.278750 12 C pz + 51 -0.158475 15 C pz 56 0.158475 16 C pz + + Vector 41 Occ=0.000000D+00 E= 5.650160D-01 Symmetry=ag + MO Center= 1.3D-15, -5.9D-15, 2.3D-19, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.434798 9 H s 34 0.434798 10 H s + 31 0.420942 7 H s 32 0.420942 8 H s + 2 -0.380055 1 C s 7 -0.380055 2 C s + 59 0.353828 19 H s 60 0.353828 20 H s + 38 0.323940 11 C py 43 -0.323940 12 C py + + Vector 42 Occ=0.000000D+00 E= 5.755620D-01 Symmetry=bu + MO Center= 7.3D-18, -1.2D-16, 8.4D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.448702 13 H s 46 -0.448702 14 H s + 13 0.355546 3 C px 18 0.355546 4 C px + 37 0.350909 11 C px 42 0.350909 12 C px + 57 -0.321562 17 H s 58 0.321562 18 H s + 31 -0.318904 7 H s 32 0.318904 8 H s + + Vector 43 Occ=0.000000D+00 E= 6.215596D-01 Symmetry=ag + MO Center= 1.4D-14, -1.9D-14, 6.6D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.589566 13 H s 46 0.589566 14 H s + 12 0.397886 3 C s 17 0.397886 4 C s + 36 -0.394579 11 C s 41 -0.394579 12 C s + 57 -0.381363 17 H s 58 -0.381363 18 H s + 37 0.350692 11 C px 42 -0.350692 12 C px + + Vector 44 Occ=0.000000D+00 E= 6.258003D-01 Symmetry=bu + MO Center= -4.3D-14, -5.9D-16, -1.2D-19, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.529760 11 C s 41 -0.529760 12 C s + 4 0.453566 1 C py 9 0.453566 2 C py + 33 0.408895 9 H s 34 -0.408895 10 H s + 59 0.389457 19 H s 60 -0.389457 20 H s + 48 -0.337620 15 C s 53 0.337620 16 C s + + Vector 45 Occ=0.000000D+00 E= 6.582325D-01 Symmetry=ag + MO Center= 4.9D-15, -2.6D-14, 1.5D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.683576 15 C s 53 0.683576 16 C s + 22 0.582877 5 C s 27 0.582877 6 C s + 57 -0.541814 17 H s 58 -0.541814 18 H s + 12 -0.457382 3 C s 17 -0.457382 4 C s + 59 -0.330810 19 H s 60 -0.330810 20 H s + + Vector 46 Occ=0.000000D+00 E= 6.593956D-01 Symmetry=bu + MO Center= 1.3D-14, -6.6D-15, -7.8D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.611116 5 C s 27 -0.611116 6 C s + 48 0.533506 15 C s 53 -0.533506 16 C s + 2 0.492301 1 C s 7 -0.492301 2 C s + 12 -0.461393 3 C s 17 0.461393 4 C s + 57 -0.460445 17 H s 58 0.460445 18 H s + + Vector 47 Occ=0.000000D+00 E= 6.771779D-01 Symmetry=bu + MO Center= 2.0D-14, 3.0D-14, 3.0D-18, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.598268 7 H s 32 -0.598268 8 H s + 36 -0.467282 11 C s 41 0.467282 12 C s + 45 0.438025 13 H s 46 -0.438025 14 H s + 12 -0.361066 3 C s 17 0.361066 4 C s + 59 0.328681 19 H s 60 -0.328681 20 H s + + Vector 48 Occ=0.000000D+00 E= 6.941860D-01 Symmetry=ag + MO Center= -1.5D-15, -4.9D-15, 2.6D-20, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.796664 1 C s 7 0.796664 2 C s + 36 -0.570541 11 C s 41 -0.570541 12 C s + 22 -0.469182 5 C s 27 -0.469182 6 C s + 12 -0.444286 3 C s 17 -0.444286 4 C s + 48 0.390409 15 C s 53 0.390409 16 C s + + Vector 49 Occ=0.000000D+00 E= 7.067096D-01 Symmetry=bu + MO Center= -8.6D-16, 3.7D-14, 9.7D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.702329 15 C s 53 -0.702329 16 C s + 57 -0.514860 17 H s 58 0.514860 18 H s + 33 0.488194 9 H s 34 -0.488194 10 H s + 36 -0.430466 11 C s 41 0.430466 12 C s + 22 -0.425207 5 C s 27 0.425207 6 C s + + Vector 50 Occ=0.000000D+00 E= 7.401371D-01 Symmetry=ag + MO Center= 1.9D-16, 1.2D-16, -6.6D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.727765 3 C s 17 0.727765 4 C s + 22 -0.614468 5 C s 27 -0.614468 6 C s + 59 -0.456852 19 H s 60 -0.456852 20 H s + 48 0.397621 15 C s 53 0.397621 16 C s + 50 -0.372517 15 C py 55 0.372517 16 C py + + Vector 51 Occ=0.000000D+00 E= 8.022252D-01 Symmetry=ag + MO Center= -3.5D-15, -1.1D-14, -1.6D-19, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.586839 1 C py 9 -0.586839 2 C py + 36 -0.485996 11 C s 41 -0.485996 12 C s + 2 -0.462721 1 C s 7 -0.462721 2 C s + 13 -0.446670 3 C px 18 0.446670 4 C px + 49 -0.358149 15 C px 54 0.358149 16 C px + + Vector 52 Occ=0.000000D+00 E= 8.256549D-01 Symmetry=bu + MO Center= -1.1D-15, 2.3D-15, -2.3D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.642782 3 C s 17 -0.642782 4 C s + 3 -0.555346 1 C px 8 -0.555346 2 C px + 50 0.490164 15 C py 55 0.490164 16 C py + 24 -0.479529 5 C py 29 -0.479529 6 C py + 59 0.356459 19 H s 60 -0.356459 20 H s + + Vector 53 Occ=0.000000D+00 E= 8.606143D-01 Symmetry=ag + MO Center= -7.6D-15, 6.4D-15, -2.5D-20, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.531368 3 C px 18 -0.531368 4 C px + 23 -0.518376 5 C px 28 0.518376 6 C px + 33 0.509444 9 H s 34 0.509444 10 H s + 31 -0.441690 7 H s 32 -0.441690 8 H s + 24 0.395281 5 C py 29 -0.395281 6 C py + + Vector 54 Occ=0.000000D+00 E= 8.877568D-01 Symmetry=bu + MO Center= 1.0D-14, 1.3D-15, 1.3D-18, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.716776 3 C py 19 0.716776 4 C py + 22 0.610590 5 C s 27 -0.610590 6 C s + 36 -0.434047 11 C s 41 0.434047 12 C s + 24 0.382161 5 C py 29 0.382161 6 C py + 2 -0.361718 1 C s 7 0.361718 2 C s + + Vector 55 Occ=0.000000D+00 E= 9.210085D-01 Symmetry=bu + MO Center= -2.4D-16, 8.6D-15, 5.9D-19, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.648636 1 C s 7 -0.648636 2 C s + 49 -0.507370 15 C px 54 -0.507370 16 C px + 38 0.482570 11 C py 43 0.482570 12 C py + 23 -0.393564 5 C px 28 -0.393564 6 C px + 57 0.345389 17 H s 58 -0.345389 18 H s + + Vector 56 Occ=0.000000D+00 E= 9.399496D-01 Symmetry=ag + MO Center= -8.5D-15, -1.1D-14, -2.6D-19, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.556681 11 C px 42 -0.556681 12 C px + 50 -0.539847 15 C py 55 0.539847 16 C py + 14 0.392199 3 C py 19 -0.392199 4 C py + 4 -0.359948 1 C py 9 0.359948 2 C py + 24 0.326779 5 C py 29 -0.326779 6 C py + + Vector 57 Occ=0.000000D+00 E= 9.902851D-01 Symmetry=ag + MO Center= 4.7D-16, 5.0D-15, 1.1D-19, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.680160 11 C py 43 -0.680160 12 C py + 49 -0.583682 15 C px 54 0.583682 16 C px + 24 -0.429950 5 C py 29 0.429950 6 C py + 4 -0.411894 1 C py 9 0.411894 2 C py + 14 -0.365147 3 C py 19 0.365147 4 C py + + Vector 58 Occ=0.000000D+00 E= 1.027265D+00 Symmetry=bu + MO Center= 2.9D-15, -7.4D-15, -9.5D-19, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608350 11 C px 42 0.608350 12 C px + 50 -0.536814 15 C py 55 -0.536814 16 C py + 48 -0.526962 15 C s 53 0.526962 16 C s + 3 -0.468612 1 C px 8 -0.468612 2 C px + 38 -0.458225 11 C py 43 -0.458225 12 C py + + Vector 59 Occ=0.000000D+00 E= 1.107700D+00 Symmetry=ag + MO Center= -1.7D-15, 9.2D-16, 5.4D-21, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.712025 1 C px 8 -0.712025 2 C px + 14 -0.548009 3 C py 19 0.548009 4 C py + 23 -0.444243 5 C px 28 0.444243 6 C px + 24 -0.423224 5 C py 29 0.423224 6 C py + 37 0.414788 11 C px 42 -0.414788 12 C px + + Vector 60 Occ=0.000000D+00 E= 1.124935D+00 Symmetry=bu + MO Center= 1.4D-15, -8.6D-16, -1.6D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.662430 1 C py 9 0.662430 2 C py + 13 -0.566300 3 C px 18 -0.566300 4 C px + 23 0.494107 5 C px 28 0.494107 6 C px + 22 -0.411545 5 C s 27 0.411545 6 C s + 24 -0.394345 5 C py 29 -0.394345 6 C py + + + Final MO vectors + ---------------- + + + global array: scf_init: MOs[1:60,1:60], handle: -1000 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 0.70148 0.70154 -0.00965 0.00998 0.00164 -0.00338 + 2 0.02526 0.02518 0.00379 -0.00374 0.00165 -0.00632 + 3 -0.00000 0.00004 0.00047 -0.00047 -0.00361 0.00164 + 4 -0.00066 -0.00045 0.00294 -0.00293 0.00008 0.00193 + 5 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 + 6 -0.70148 0.70154 0.00965 0.00998 -0.00164 -0.00338 + 7 -0.02526 0.02518 -0.00379 -0.00374 -0.00165 -0.00632 + 8 -0.00000 -0.00004 0.00047 0.00047 -0.00361 -0.00164 + 9 -0.00066 0.00045 0.00294 0.00293 0.00008 -0.00193 + 10 0.00000 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= 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2631.731379210398 -0.000000000000 0.000000000000 + -0.000000000000 390.819001468288 0.000000000000 + 0.000000000000 0.000000000000 3022.550380678686 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.00 1.99 1.14 2.87 + 2 C 6 6.00 1.99 1.14 2.87 + 3 C 6 6.06 1.99 1.15 2.92 + 4 C 6 6.06 1.99 1.15 2.92 + 5 C 6 6.06 1.99 1.15 2.92 + 6 C 6 6.06 1.99 1.15 2.92 + 7 H 1 0.94 0.94 + 8 H 1 0.94 0.94 + 9 H 1 0.94 0.94 + 10 H 1 0.94 0.94 + 11 C 6 6.06 1.99 1.15 2.91 + 12 C 6 6.06 1.99 1.15 2.91 + 13 H 1 0.94 0.94 + 14 H 1 0.94 0.94 + 15 C 6 6.12 1.99 1.16 2.97 + 16 C 6 6.12 1.99 1.16 2.97 + 17 H 1 0.94 0.94 + 18 H 1 0.94 0.94 + 19 H 1 0.94 0.94 + 20 H 1 0.94 0.94 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 70.000000 + + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 + + 2 2 0 0 -38.360869 0.000000 244.795872 + 2 1 1 0 0.065434 0.000000 -5.631027 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -39.006221 0.000000 1496.963300 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -43.564269 0.000000 0.000000 + + + Parallel integral file used 10 records with 0 large values + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Dipole moment 0.0000000000 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0000000000 A.U. + + Dipole moment 0.0000000000 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0000000000 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------- + Quadrupole Moment + ----------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + < R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) + ( also called diamagnetic susceptibility ) + + Second moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -38.3608685339 0.0000000000 -38.3608685339 + YY -39.0062210270 0.0000000000 -39.0062210270 + ZZ -43.5642691494 0.0000000000 -43.5642691494 + XY 0.0654337039 0.0000000000 0.0654337039 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Second moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -51.5919540608 0.0000000000 -51.5919540608 + YY -52.4598957276 0.0000000000 -52.4598957276 + ZZ -58.5900647860 0.0000000000 -58.5900647860 + XY 0.0880025081 0.0000000000 0.0880025081 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 2.9243765543 0.0000000000 2.9243765543 + YY 1.9563478146 0.0000000000 1.9563478146 + ZZ -4.8807243690 0.0000000000 -4.8807243690 + XY 0.0981505558 0.0000000000 0.0981505558 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 3.9330261961 0.0000000000 3.9330261961 + YY 2.6311136957 0.0000000000 2.6311136957 + ZZ -6.5641398918 0.0000000000 -6.5641398918 + XY 0.1320037622 0.0000000000 0.1320037622 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 + + --------------- + Octupole Moment + --------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Third moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY 0.0000000000 0.0000000000 0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + Third moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY 0.0000000000 0.0000000000 0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + Octupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + Octupole moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ -0.0000000000 0.0000000000 -0.0000000000 + + 1 a.u. = 0.711688 10**(-34) esu*cm**3 + + + ---------------------------- + Mulliken population analysis + ---------------------------- + + Total S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 3.13046 2.86772 + 2 C 3.13046 2.86772 + 3 C 3.14136 2.91829 + 4 C 3.14136 2.91829 + 5 C 3.13936 2.92108 + 6 C 3.13936 2.92108 + 7 H 0.94130 0.00000 + 8 H 0.94130 0.00000 + 9 H 0.93940 0.00000 + 10 H 0.93940 0.00000 + 11 C 3.14423 2.91102 + 12 C 3.14423 2.91102 + 13 H 0.94236 0.00000 + 14 H 0.94236 0.00000 + 15 C 3.15536 2.96852 + 16 C 3.15536 2.96852 + 17 H 0.94099 0.00000 + 18 H 0.94099 0.00000 + 19 H 0.93855 0.00000 + 20 H 0.93855 0.00000 + + ----- Total gross population on atoms ---- + + 1 C 6.0 5.99819 + 2 C 6.0 5.99819 + 3 C 6.0 6.05964 + 4 C 6.0 6.05964 + 5 C 6.0 6.06044 + 6 C 6.0 6.06044 + 7 H 1.0 0.94130 + 8 H 1.0 0.94130 + 9 H 1.0 0.93940 + 10 H 1.0 0.93940 + 11 C 6.0 6.05525 + 12 C 6.0 6.05525 + 13 H 1.0 0.94236 + 14 H 1.0 0.94236 + 15 C 6.0 6.12388 + 16 C 6.0 6.12388 + 17 H 1.0 0.94099 + 18 H 1.0 0.94099 + 19 H 1.0 0.93855 + 20 H 1.0 0.93855 + + ----- Bond indices ----- + 1- 1 0.00000 1- 2 0.10626 1- 3 1.38193 1- 4 0.00279 1- 5 0.00275 1- 6 1.38295 1- 7 0.00424 1- 8 0.00578 + 2- 1 0.10626 2- 2 0.00000 2- 3 0.00279 2- 4 1.38193 2- 5 1.38295 2- 6 0.00275 2- 7 0.00578 2- 8 0.00424 + 3- 1 1.38193 3- 2 0.00279 3- 3 0.00000 3- 4 0.10295 3- 5 1.45716 3- 6 0.00319 3- 7 0.96964 3- 8 0.00013 + 4- 1 0.00279 4- 2 1.38193 4- 3 0.10295 4- 4 0.00000 4- 5 0.00319 4- 6 1.45716 4- 7 0.00013 4- 8 0.96964 + 5- 1 0.00275 5- 2 1.38295 5- 3 1.45716 5- 4 0.00319 5- 5 0.00000 5- 6 0.10403 5- 7 0.00361 5- 8 0.00552 + 6- 1 1.38295 6- 2 0.00275 6- 3 0.00319 6- 4 1.45716 6- 5 0.10403 6- 6 0.00000 6- 7 0.00552 6- 8 0.00361 + 7- 1 0.00424 7- 2 0.00578 7- 3 0.96964 7- 4 0.00013 7- 5 0.00361 7- 6 0.00552 7- 7 0.00000 7- 8 0.00004 + 8- 1 0.00578 8- 2 0.00424 8- 3 0.00013 8- 4 0.96964 8- 5 0.00552 8- 6 0.00361 8- 7 0.00004 8- 8 0.00000 + 9- 1 0.00576 9- 2 0.00399 9- 3 0.00355 9- 4 0.00556 9- 5 0.96856 9- 6 0.00012 9- 7 0.00242 9- 8 0.00090 + 10- 1 0.00399 10- 2 0.00576 10- 3 0.00556 10- 4 0.00355 10- 5 0.00012 10- 6 0.96856 10- 7 0.00090 10- 8 0.00242 + 11- 1 0.00009 11- 2 1.04125 11- 3 0.00604 11- 4 0.00482 11- 5 0.00419 11- 6 0.00560 11- 7 0.00073 11- 8 0.00219 + 12- 1 1.04125 12- 2 0.00009 12- 3 0.00482 12- 4 0.00604 12- 5 0.00560 12- 6 0.00419 12- 7 0.00219 12- 8 0.00073 + 13- 1 0.00002 13- 2 0.00530 13- 3 0.00056 13- 4 0.00153 13- 5 0.00486 13- 6 0.00004 13- 7 0.00019 13- 8 0.00103 + 14- 1 0.00530 14- 2 0.00002 14- 3 0.00153 14- 4 0.00056 14- 5 0.00004 14- 6 0.00486 14- 7 0.00103 14- 8 0.00019 + 15- 1 0.01730 15- 2 0.00290 15- 3 0.00022 15- 4 0.03251 15- 5 0.03040 15- 6 0.00057 15- 7 0.00001 15- 8 0.00006 + 16- 1 0.00290 16- 2 0.01730 16- 3 0.03251 16- 4 0.00022 16- 5 0.00057 16- 6 0.03040 16- 7 0.00006 16- 8 0.00001 + 17- 1 0.00000 17- 2 0.00360 17- 3 0.00007 17- 4 0.00009 17- 5 0.00012 17- 6 0.00001 17- 7 0.00001 17- 8 0.00001 + 18- 1 0.00360 18- 2 0.00000 18- 3 0.00009 18- 4 0.00007 18- 5 0.00001 18- 6 0.00012 18- 7 0.00001 18- 8 0.00001 + 19- 1 0.00002 19- 2 0.00807 19- 3 0.00000 19- 4 0.00060 19- 5 0.00028 19- 6 0.00015 19- 7 0.00001 19- 8 0.00004 + 20- 1 0.00807 20- 2 0.00002 20- 3 0.00060 20- 4 0.00000 20- 5 0.00015 20- 6 0.00028 20- 7 0.00004 20- 8 0.00001 + 1- 9 0.00576 1-10 0.00399 1-11 0.00009 1-12 1.04125 1-13 0.00002 1-14 0.00530 1-15 0.01730 1-16 0.00290 + 2- 9 0.00399 2-10 0.00576 2-11 1.04125 2-12 0.00009 2-13 0.00530 2-14 0.00002 2-15 0.00290 2-16 0.01730 + 3- 9 0.00355 3-10 0.00556 3-11 0.00604 3-12 0.00482 3-13 0.00056 3-14 0.00153 3-15 0.00022 3-16 0.03251 + 4- 9 0.00556 4-10 0.00355 4-11 0.00482 4-12 0.00604 4-13 0.00153 4-14 0.00056 4-15 0.03251 4-16 0.00022 + 5- 9 0.96856 5-10 0.00012 5-11 0.00419 5-12 0.00560 5-13 0.00486 5-14 0.00004 5-15 0.03040 5-16 0.00057 + 6- 9 0.00012 6-10 0.96856 6-11 0.00560 6-12 0.00419 6-13 0.00004 6-14 0.00486 6-15 0.00057 6-16 0.03040 + 7- 9 0.00242 7-10 0.00090 7-11 0.00073 7-12 0.00219 7-13 0.00019 7-14 0.00103 7-15 0.00001 7-16 0.00006 + 8- 9 0.00090 8-10 0.00242 8-11 0.00219 8-12 0.00073 8-13 0.00103 8-14 0.00019 8-15 0.00006 8-16 0.00001 + 9- 9 0.00000 9-10 0.00005 9-11 0.00246 9-12 0.00071 9-13 0.00006 9-14 0.00002 9-15 0.00014 9-16 0.00011 + 10- 9 0.00005 10-10 0.00000 10-11 0.00071 10-12 0.00246 10-13 0.00002 10-14 0.00006 10-15 0.00011 10-16 0.00014 + 11- 9 0.00246 11-10 0.00071 11-11 0.00000 11-12 0.00016 11-13 0.96770 11-14 0.00000 11-15 1.93049 11-16 0.00000 + 12- 9 0.00071 12-10 0.00246 12-11 0.00016 12-12 0.00000 12-13 0.00000 12-14 0.96770 12-15 0.00000 12-16 1.93049 + 13- 9 0.00006 13-10 0.00002 13-11 0.96770 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00271 13-16 0.00000 + 14- 9 0.00002 14-10 0.00006 14-11 0.00000 14-12 0.96770 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00271 + 15- 9 0.00014 15-10 0.00011 15-11 1.93049 15-12 0.00000 15-13 0.00271 15-14 0.00000 15-15 0.00000 15-16 0.00361 + 16- 9 0.00011 16-10 0.00014 16-11 0.00000 16-12 1.93049 16-13 0.00000 16-14 0.00271 16-15 0.00361 16-16 0.00000 + 17- 9 0.00181 17-10 0.00001 17-11 0.00302 17-12 0.00000 17-13 0.00911 17-14 -0.00000 17-15 0.97382 17-16 0.00000 + 18- 9 0.00001 18-10 0.00181 18-11 0.00000 18-12 0.00302 18-13 -0.00000 18-14 0.00911 18-15 0.00000 18-16 0.97382 + 19- 9 0.00007 19-10 0.00004 19-11 0.00273 19-12 0.00000 19-13 0.00355 19-14 0.00000 19-15 0.97585 19-16 0.00000 + 20- 9 0.00004 20-10 0.00007 20-11 0.00000 20-12 0.00273 20-13 0.00000 20-14 0.00355 20-15 0.00000 20-16 0.97585 + 1-17 0.00000 1-18 0.00360 1-19 0.00002 1-20 0.00807 + 2-17 0.00360 2-18 0.00000 2-19 0.00807 2-20 0.00002 + 3-17 0.00007 3-18 0.00009 3-19 0.00000 3-20 0.00060 + 4-17 0.00009 4-18 0.00007 4-19 0.00060 4-20 0.00000 + 5-17 0.00012 5-18 0.00001 5-19 0.00028 5-20 0.00015 + 6-17 0.00001 6-18 0.00012 6-19 0.00015 6-20 0.00028 + 7-17 0.00001 7-18 0.00001 7-19 0.00001 7-20 0.00004 + 8-17 0.00001 8-18 0.00001 8-19 0.00004 8-20 0.00001 + 9-17 0.00181 9-18 0.00001 9-19 0.00007 9-20 0.00004 + 10-17 0.00001 10-18 0.00181 10-19 0.00004 10-20 0.00007 + 11-17 0.00302 11-18 0.00000 11-19 0.00273 11-20 0.00000 + 12-17 0.00000 12-18 0.00302 12-19 0.00000 12-20 0.00273 + 13-17 0.00911 13-18 -0.00000 13-19 0.00355 13-20 0.00000 + 14-17 -0.00000 14-18 0.00911 14-19 0.00000 14-20 0.00355 + 15-17 0.97382 15-18 0.00000 15-19 0.97585 15-20 0.00000 + 16-17 0.00000 16-18 0.97382 16-19 0.00000 16-20 0.97585 + 17-17 0.00000 17-18 0.00000 17-19 0.00483 17-20 -0.00000 + 18-17 0.00000 18-18 0.00000 18-19 -0.00000 18-20 0.00483 + 19-17 0.00483 19-18 -0.00000 19-19 0.00000 19-20 0.00000 + 20-17 -0.00000 20-18 0.00483 20-19 0.00000 20-20 0.00000 + + Large bond indices + ------------------ + 1 C - 2 C 0.10626 + 1 C - 3 C 1.38193 + 1 C - 6 C 1.38295 + 1 C - 12 C 1.04125 + 2 C - 4 C 1.38193 + 2 C - 5 C 1.38295 + 2 C - 11 C 1.04125 + 3 C - 4 C 0.10295 + 3 C - 5 C 1.45716 + 3 C - 7 H 0.96964 + 4 C - 6 C 1.45716 + 4 C - 8 H 0.96964 + 5 C - 6 C 0.10403 + 5 C - 9 H 0.96856 + 6 C - 10 H 0.96856 + 11 C - 13 H 0.96770 + 11 C - 15 C 1.93049 + 12 C - 14 H 0.96770 + 12 C - 16 C 1.93049 + 15 C - 17 H 0.97382 + 15 C - 19 H 0.97585 + 16 C - 18 H 0.97382 + 16 C - 20 H 0.97585 + + Free electrons Valency + Number of Sum of + Bond indices - Bond indices + Valency Free electrons Bond indices =Mulliken charge = Net spin population + 1 C 3.97499 2.02320 3.97499 5.99819 -0.00000 + 2 C 3.97499 2.02320 3.97499 5.99819 -0.00000 + 3 C 3.97333 2.08632 3.97333 6.05964 0.00000 + 4 C 3.97333 2.08632 3.97333 6.05964 -0.00000 + 5 C 3.97410 2.08634 3.97410 6.06044 -0.00000 + 6 C 3.97410 2.08634 3.97410 6.06044 -0.00000 + 7 H 0.99655 -0.05526 0.99655 0.94130 -0.00000 + 8 H 0.99655 -0.05526 0.99655 0.94130 -0.00000 + 9 H 0.99633 -0.05693 0.99633 0.93940 0.00000 + 10 H 0.99633 -0.05693 0.99633 0.93940 -0.00000 + 11 C 3.97218 2.08307 3.97218 6.05525 -0.00000 + 12 C 3.97218 2.08307 3.97218 6.05525 0.00000 + 13 H 0.99668 -0.05431 0.99668 0.94236 -0.00000 + 14 H 0.99668 -0.05431 0.99668 0.94236 -0.00000 + 15 C 3.97069 2.15320 3.97069 6.12388 -0.00000 + 16 C 3.97069 2.15320 3.97069 6.12388 -0.00000 + 17 H 0.99652 -0.05553 0.99652 0.94099 -0.00000 + 18 H 0.99652 -0.05553 0.99652 0.94099 -0.00000 + 19 H 0.99622 -0.05768 0.99622 0.93855 -0.00000 + 20 H 0.99622 -0.05768 0.99622 0.93855 -0.00000 + + Task times cpu: 0.8s wall: 0.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 749 749 8359 2005 8171 42 0 1987 +number of processes/call 3.42e+14 2.81e+13 1.40e+12 0.00e+00 0.00e+00 +bytes total: 7.16e+06 2.34e+06 2.23e+06 2.00e+02 0.00e+00 1.59e+04 +bytes remote: 4.46e+06 6.82e+05 1.63e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 108832 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 14 + current total bytes 0 0 + maximum total bytes 3170760 22510824 + maximum total K-bytes 3171 22511 + maximum total M-bytes 4 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 0.8s wall: 1.0s diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_ks.in b/data/NWChem/basicNWChem7.0/dvb_sp_ks.in new file mode 100644 index 000000000..932b3724f --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_ks.in @@ -0,0 +1,40 @@ + start dvb + title "Divinylbenzene in STO-3G basis set" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 + end + basis + * library sto-3g + end + dft + xc b3lyp + grid xfine + print "final vectors" "final vectors analysis" "ao overlap" + end + property + mulliken + dipole + quadrupole + octupole + end + task dft property diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_ks.out b/data/NWChem/basicNWChem7.0/dvb_sp_ks.out new file mode 100644 index 000000000..0aa06a2d6 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_ks.out @@ -0,0 +1,3477 @@ + argument 1 = dvb_sp_ks.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:25:07 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_sp_ks.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Divinylbenzene in STO-3G basis set + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 100 13.0 1454 + H 0.35 100 13.0 1202 + Grid pruning is: on + Number of quadrature shells: 1000 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + global array: Temp 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0.00000 -0.00000 -0.07655 -0.00000 0.44525 + 56 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 + 57 -0.00000 0.00000 1.00000 0.00000 0.14897 0.00000 + 58 -0.07655 0.00000 0.00000 1.00000 0.00000 0.14897 + 59 -0.00000 0.00000 0.14897 0.00000 1.00000 0.00000 + 60 0.44525 0.00000 0.00000 0.14897 0.00000 1.00000 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 132 Max. recs in file = 2708430 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.09 11088324 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.2544336214 -8.28D+02 1.42D-02 3.78D-01 1.4 + d= 0,ls=0.0,diis 2 -382.3017302191 -4.73D-02 6.99D-03 3.82D-02 1.9 + d= 0,ls=0.0,diis 3 -382.2954335879 6.30D-03 4.21D-03 7.95D-02 2.5 + d= 0,ls=0.0,diis 4 -382.3080990419 -1.27D-02 5.17D-04 8.80D-04 3.1 + d= 0,ls=0.0,diis 5 -382.3082353955 -1.36D-04 1.18D-04 4.46D-05 3.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -382.3082415336 -6.14D-06 3.18D-05 3.09D-06 4.3 + d= 0,ls=0.0,diis 7 -382.3082420104 -4.77D-07 1.42D-05 1.61D-07 5.0 + d= 0,ls=0.0,diis 8 -382.3082420079 2.54D-09 7.54D-06 1.77D-07 5.6 + + + Total DFT energy = -382.308242007863 + One electron energy = -1400.645114742865 + Coulomb energy = 630.242754519037 + Exchange-Corr. energy = -57.842893951481 + Nuclear repulsion energy = 445.937012167446 + + Numeric. integr. density = 70.000000239452 + + Total iterative time = 5.4s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.002024D+01 Symmetry=bu + MO Center= -2.1D-17, -1.0D-16, 3.8D-51, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699304 1 C s 6 -0.699304 2 C s + 2 0.031560 1 C s 7 -0.031560 2 C s + 35 0.026965 11 C s 40 -0.026965 12 C s + + Vector 2 Occ=2.000000D+00 E=-1.002019D+01 Symmetry=ag + MO Center= 1.4D-15, 1.8D-14, -1.9D-24, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699301 1 C s 6 0.699301 2 C s + 2 0.031352 1 C s 7 0.031352 2 C s + 35 -0.027329 11 C s 40 -0.027329 12 C s + + Vector 3 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=bu + MO Center= -2.8D-09, -1.5D-08, 6.0D-30, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699780 11 C s 40 -0.699780 12 C s + 36 0.030781 11 C s 41 -0.030781 12 C s + 1 -0.027419 1 C s 6 0.027419 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=ag + MO Center= 2.8D-09, 1.5D-08, -2.9D-35, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699695 11 C s 40 0.699695 12 C s + 36 0.030762 11 C s 41 0.030762 12 C s + 1 0.027651 1 C s 6 0.027651 2 C s + + Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag + MO Center= -1.5D-09, 4.9D-10, -8.6D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.546412 5 C s 26 0.546412 6 C s + 11 -0.437513 3 C s 16 -0.437513 4 C s + 22 0.028151 5 C s 27 0.028151 6 C s + + Vector 6 Occ=2.000000D+00 E=-1.000688D+01 Symmetry=bu + MO Center= 1.5D-09, -4.8D-10, 5.5D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.555878 5 C s 26 -0.555878 6 C s + 11 -0.424322 3 C s 16 0.424322 4 C s + 1 -0.028677 1 C s 6 0.028677 2 C s + 22 0.028651 5 C s 27 -0.028651 6 C s + + Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu + MO Center= -6.9D-12, -6.5D-12, 2.1D-30, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.556850 3 C s 16 -0.556850 4 C s + 21 0.425632 5 C s 26 -0.425632 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=ag + MO Center= 5.3D-12, -1.9D-12, -1.3D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.546522 3 C s 16 0.546522 4 C s + 21 0.437747 5 C s 26 0.437747 6 C s + 1 0.029441 1 C s 6 0.029441 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=bu + MO Center= 6.0D-18, 8.2D-16, 3.6D-34, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700479 15 C s 52 -0.700479 16 C s + 48 0.030860 15 C s 53 -0.030860 16 C s + + Vector 10 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=ag + MO Center= 1.6D-15, -2.3D-15, 2.4D-34, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 0.700478 16 C s + 48 0.030860 15 C s 53 0.030860 16 C s + + Vector 11 Occ=2.000000D+00 E=-8.094667D-01 Symmetry=ag + MO Center= 3.0D-18, -5.0D-17, 9.5D-33, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.274702 1 C s 7 0.274702 2 C s + 12 0.247017 3 C s 17 0.247017 4 C s + 22 0.246689 5 C s 27 0.246689 6 C s + 36 0.127806 11 C s 41 0.127806 12 C s + 1 -0.107859 1 C s 6 -0.107859 2 C s + + Vector 12 Occ=2.000000D+00 E=-7.539347D-01 Symmetry=bu + MO Center= 1.4D-15, -1.5D-14, -1.4D-25, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.297169 11 C s 41 0.297169 12 C s + 2 0.273786 1 C s 7 -0.273786 2 C s + 48 -0.209313 15 C s 53 0.209313 16 C s + 35 0.113817 11 C s 40 -0.113817 12 C s + 22 -0.112555 5 C s 27 0.112555 6 C s + + Vector 13 Occ=2.000000D+00 E=-7.178616D-01 Symmetry=ag + MO Center= 6.2D-16, 1.5D-14, -1.2D-32, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314817 11 C s 41 0.314817 12 C s + 48 0.309767 15 C s 53 0.309767 16 C s + 12 -0.121455 3 C s 17 -0.121455 4 C s + 35 -0.119239 11 C s 40 -0.119239 12 C s + 47 -0.117464 15 C s 52 -0.117464 16 C s + + Vector 14 Occ=2.000000D+00 E=-6.999224D-01 Symmetry=bu + MO Center= 1.0D-15, -1.6D-15, 5.7D-27, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.357134 3 C s 17 -0.357134 4 C s + 22 0.323905 5 C s 27 -0.323905 6 C s + 11 -0.132324 3 C s 16 0.132324 4 C s + 3 0.124986 1 C px 8 0.124986 2 C px + 21 -0.120093 5 C s 26 0.120093 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.673150D-01 Symmetry=bu + MO Center= -3.7D-16, 3.3D-15, -3.2D-26, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299508 15 C s 53 -0.299508 16 C s + 2 0.274066 1 C s 7 -0.274066 2 C s + 22 -0.202279 5 C s 27 0.202279 6 C s + 36 0.136845 11 C s 41 -0.136845 12 C s + 38 -0.129054 11 C py 43 -0.129054 12 C py + + Vector 16 Occ=2.000000D+00 E=-5.885094D-01 Symmetry=ag + MO Center= -3.7D-15, -2.0D-16, -1.1D-32, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.241406 15 C s 53 0.241406 16 C s + 22 0.233815 5 C s 27 0.233815 6 C s + 2 -0.206378 1 C s 7 -0.206378 2 C s + 14 -0.160007 3 C py 19 0.160007 4 C py + 36 -0.159613 11 C s 41 -0.159613 12 C s + + Vector 17 Occ=2.000000D+00 E=-5.591516D-01 Symmetry=ag + MO Center= 8.2D-16, -5.3D-15, -5.6D-17, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.326033 3 C s 17 0.326033 4 C s + 3 0.184864 1 C px 8 -0.184864 2 C px + 22 -0.170744 5 C s 24 0.170444 5 C py + 27 -0.170744 6 C s 29 -0.170444 6 C py + 31 0.169234 7 H s 32 0.169234 8 H s + + Vector 18 Occ=2.000000D+00 E=-5.314208D-01 Symmetry=bu + MO Center= -2.7D-15, 5.1D-15, 3.9D-27, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.302767 11 C s 41 -0.302767 12 C s + 48 -0.249165 15 C s 53 0.249165 16 C s + 45 0.170519 13 H s 46 -0.170519 14 H s + 57 -0.160626 17 H s 58 0.160626 18 H s + 12 0.154466 3 C s 17 -0.154466 4 C s + + Vector 19 Occ=2.000000D+00 E=-5.099375D-01 Symmetry=ag + MO Center= -2.2D-15, -5.0D-15, -7.3D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.201895 5 C px 28 -0.201895 6 C px + 13 0.184492 3 C px 18 -0.184492 4 C px + 36 0.180759 11 C s 41 0.180759 12 C s + 33 0.169279 9 H s 34 0.169279 10 H s + 22 0.166024 5 C s 27 0.166024 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.575996D-01 Symmetry=ag + MO Center= -2.0D-14, 4.2D-14, -9.6D-18, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.212730 15 C px 54 -0.212730 16 C px + 38 0.184649 11 C py 43 -0.184649 12 C py + 57 0.179111 17 H s 58 0.179111 18 H s + 45 -0.153094 13 H s 46 -0.153094 14 H s + 14 0.141385 3 C py 19 -0.141385 4 C py + + Vector 21 Occ=2.000000D+00 E=-4.391971D-01 Symmetry=bu + MO Center= 5.9D-15, -4.1D-14, -1.8D-31, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.219233 11 C px 42 0.219233 12 C px + 50 0.210291 15 C py 55 0.210291 16 C py + 14 0.184960 3 C py 19 0.184960 4 C py + 59 -0.178127 19 H s 60 0.178127 20 H s + 45 -0.155495 13 H s 46 0.155495 14 H s + + Vector 22 Occ=2.000000D+00 E=-4.110182D-01 Symmetry=bu + MO Center= 1.3D-14, 2.2D-14, -2.9D-23, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.235310 1 C s 7 -0.235310 2 C s + 33 0.230467 9 H s 34 -0.230467 10 H s + 31 -0.226658 7 H s 32 0.226658 8 H s + 13 -0.222261 3 C px 18 -0.222261 4 C px + 24 -0.177972 5 C py 29 -0.177972 6 C py + + Vector 23 Occ=2.000000D+00 E=-3.976933D-01 Symmetry=bu + MO Center= 8.7D-15, -6.1D-14, 3.4D-23, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.251236 5 C px 28 0.251236 6 C px + 49 0.250511 15 C px 54 0.250511 16 C px + 3 -0.220827 1 C px 8 -0.220827 2 C px + 57 0.215415 17 H s 58 -0.215415 18 H s + 38 0.181486 11 C py 43 0.181486 12 C py + + Vector 24 Occ=2.000000D+00 E=-3.959385D-01 Symmetry=ag + MO Center= -1.7D-14, 3.6D-14, 9.6D-31, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338998 15 C py 55 -0.338998 16 C py + 59 -0.262596 19 H s 60 -0.262596 20 H s + 37 0.251492 11 C px 42 -0.251492 12 C px + 45 -0.145063 13 H s 46 -0.145063 14 H s + 24 0.136713 5 C py 29 -0.136713 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.744297D-01 Symmetry=bu + MO Center= 1.2D-14, 6.1D-15, -1.0D-25, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.307585 3 C px 18 0.307585 4 C px + 31 0.252268 7 H s 32 -0.252268 8 H s + 24 -0.226088 5 C py 29 -0.226088 6 C py + 33 0.218183 9 H s 34 -0.218183 10 H s + 23 0.188062 5 C px 28 0.188062 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.509367D-01 Symmetry=bu + MO Center= 2.3D-15, -1.2D-16, 1.0D-24, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.245677 15 C py 55 -0.245677 16 C py + 14 0.224344 3 C py 19 0.224344 4 C py + 37 -0.201678 11 C px 42 -0.201678 12 C px + 24 -0.193257 5 C py 29 -0.193257 6 C py + 38 0.187745 11 C py 43 0.187745 12 C py + + Vector 27 Occ=2.000000D+00 E=-3.470152D-01 Symmetry=ag + MO Center= 4.9D-17, 9.0D-16, 1.9D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295189 15 C px 54 -0.295189 16 C px + 57 0.268012 17 H s 58 0.268012 18 H s + 37 -0.208878 11 C px 42 0.208878 12 C px + 45 0.200233 13 H s 46 0.200233 14 H s + 31 -0.156471 7 H s 32 -0.156471 8 H s + + Vector 28 Occ=2.000000D+00 E=-3.244706D-01 Symmetry=au + MO Center= -3.0D-16, 1.4D-15, -2.4D-17, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.337608 1 C pz 10 0.337608 2 C pz + 15 0.297979 3 C pz 20 0.297979 4 C pz + 25 0.297170 5 C pz 30 0.297170 6 C pz + 39 0.173946 11 C pz 44 0.173946 12 C pz + 51 0.092442 15 C pz 56 0.092442 16 C pz + + Vector 29 Occ=2.000000D+00 E=-3.110645D-01 Symmetry=bu + MO Center= 1.2D-15, -3.7D-16, 1.0D-32, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.259102 13 H s 46 -0.259102 14 H s + 4 0.241973 1 C py 9 0.241973 2 C py + 57 0.231029 17 H s 58 -0.231029 18 H s + 37 -0.217251 11 C px 42 -0.217251 12 C px + 59 -0.212334 19 H s 60 0.212334 20 H s + + Vector 30 Occ=2.000000D+00 E=-2.929833D-01 Symmetry=ag + MO Center= 4.8D-16, 8.2D-16, -2.1D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.278184 3 C py 19 0.278184 4 C py + 4 0.268398 1 C py 9 -0.268398 2 C py + 38 0.248142 11 C py 43 -0.248142 12 C py + 33 -0.240411 9 H s 34 -0.240411 10 H s + 24 0.234450 5 C py 29 -0.234450 6 C py + + Vector 31 Occ=2.000000D+00 E=-2.874966D-01 Symmetry=ag + MO Center= 2.0D-17, -1.9D-16, 4.5D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.295855 1 C px 8 -0.295855 2 C px + 23 0.280599 5 C px 28 -0.280599 6 C px + 31 -0.258071 7 H s 32 -0.258071 8 H s + 13 -0.222116 3 C px 18 0.222116 4 C px + 45 -0.182739 13 H s 46 -0.182739 14 H s + + Vector 32 Occ=2.000000D+00 E=-2.634557D-01 Symmetry=bg + MO Center= -1.8D-16, -1.6D-15, -4.4D-25, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.376480 11 C pz 44 0.376480 12 C pz + 5 0.348964 1 C pz 10 -0.348964 2 C pz + 51 -0.271399 15 C pz 56 0.271399 16 C pz + 15 0.131646 3 C pz 20 -0.131646 4 C pz + 25 -0.132107 5 C pz 30 0.132107 6 C pz + + Vector 33 Occ=2.000000D+00 E=-2.123365D-01 Symmetry=au + MO Center= 2.1D-15, 3.0D-15, 1.1D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417961 15 C pz 56 0.417961 16 C pz + 39 0.413781 11 C pz 44 0.413781 12 C pz + 15 -0.179204 3 C pz 20 -0.179204 4 C pz + 25 -0.176633 5 C pz 30 -0.176633 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.951682D-01 Symmetry=bg + MO Center= -1.5D-15, 9.8D-17, 3.6D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463626 3 C pz 20 -0.463626 4 C pz + 25 0.457537 5 C pz 30 -0.457537 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.529965D-01 Symmetry=bg + MO Center= -1.5D-16, -3.7D-15, -9.7D-19, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.397371 15 C pz 56 -0.397371 16 C pz + 5 0.387554 1 C pz 10 -0.387554 2 C pz + 25 -0.230743 5 C pz 30 0.230743 6 C pz + 39 0.223675 11 C pz 44 -0.223675 12 C pz + 15 0.215069 3 C pz 20 -0.215069 4 C pz + + Vector 36 Occ=0.000000D+00 E= 3.750920D-02 Symmetry=au + MO Center= -6.9D-17, 2.0D-15, -4.1D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.449614 15 C pz 56 -0.449614 16 C pz + 5 0.442670 1 C pz 10 0.442670 2 C pz + 25 -0.277553 5 C pz 30 -0.277553 6 C pz + 39 0.256133 11 C pz 44 0.256133 12 C pz + 15 -0.232265 3 C pz 20 -0.232265 4 C pz + + Vector 37 Occ=0.000000D+00 E= 9.011734D-02 Symmetry=au + MO Center= -6.8D-16, 2.5D-16, -5.3D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.582692 3 C pz 20 0.582692 4 C pz + 25 -0.553237 5 C pz 30 -0.553237 6 C pz + 5 -0.031922 1 C pz 10 -0.031922 2 C pz + + Vector 38 Occ=0.000000D+00 E= 1.107280D-01 Symmetry=bg + MO Center= 2.6D-16, -3.8D-16, -1.3D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.522167 11 C pz 44 -0.522167 12 C pz + 51 -0.523103 15 C pz 56 0.523103 16 C pz + 15 0.240693 3 C pz 20 -0.240693 4 C pz + 25 -0.232246 5 C pz 30 0.232246 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.822016D-01 Symmetry=au + MO Center= -2.2D-16, -4.6D-15, 5.9D-18, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.529134 11 C pz 44 -0.529134 12 C pz + 5 0.497218 1 C pz 10 0.497218 2 C pz + 51 0.379694 15 C pz 56 0.379694 16 C pz + 25 -0.199198 5 C pz 30 -0.199198 6 C pz + 15 -0.166739 3 C pz 20 -0.166739 4 C pz + + Vector 40 Occ=0.000000D+00 E= 2.723015D-01 Symmetry=bg + MO Center= 9.7D-16, 3.0D-15, 1.9D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543477 1 C pz 10 -0.543477 2 C pz + 25 0.466878 5 C pz 30 -0.466878 6 C pz + 15 -0.464184 3 C pz 20 0.464184 4 C pz + 39 0.287731 11 C pz 44 -0.287731 12 C pz + 51 -0.156154 15 C pz 56 0.156154 16 C pz + + Vector 41 Occ=0.000000D+00 E= 3.324847D-01 Symmetry=ag + MO Center= 3.4D-14, 6.8D-14, -3.5D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.423790 9 H s 34 -0.423790 10 H s + 31 -0.413781 7 H s 32 -0.413781 8 H s + 2 0.401569 1 C s 7 0.401569 2 C s + 59 -0.358542 19 H s 60 -0.358542 20 H s + 38 -0.338105 11 C py 43 0.338105 12 C py + + Vector 42 Occ=0.000000D+00 E= 3.406450D-01 Symmetry=bu + MO Center= -3.4D-14, -5.6D-14, 8.4D-20, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.433827 13 H s 46 -0.433827 14 H s + 13 0.355437 3 C px 18 0.355437 4 C px + 37 0.344559 11 C px 42 0.344559 12 C px + 31 -0.321888 7 H s 32 0.321888 8 H s + 57 -0.323133 17 H s 58 0.323133 18 H s + + Vector 43 Occ=0.000000D+00 E= 3.795219D-01 Symmetry=bu + MO Center= -6.2D-15, -1.0D-14, -5.0D-19, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.546115 11 C s 41 -0.546115 12 C s + 4 0.461529 1 C py 9 0.461529 2 C py + 33 0.405572 9 H s 34 -0.405572 10 H s + 59 0.351697 19 H s 60 -0.351697 20 H s + 2 0.338376 1 C s 7 -0.338376 2 C s + + Vector 44 Occ=0.000000D+00 E= 3.812902D-01 Symmetry=ag + MO Center= 6.2D-15, -8.1D-15, -1.5D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.579606 13 H s 46 0.579606 14 H s + 12 0.393525 3 C s 17 0.393525 4 C s + 57 -0.391441 17 H s 58 -0.391441 18 H s + 36 -0.382166 11 C s 41 -0.382166 12 C s + 37 0.338369 11 C px 42 -0.338369 12 C px + + Vector 45 Occ=0.000000D+00 E= 4.103420D-01 Symmetry=ag + MO Center= -2.6D-13, 7.2D-13, -1.7D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.647348 15 C s 53 0.647348 16 C s + 22 0.620079 5 C s 27 0.620079 6 C s + 57 -0.513314 17 H s 58 -0.513314 18 H s + 12 -0.443652 3 C s 17 -0.443652 4 C s + 59 -0.320794 19 H s 60 -0.320794 20 H s + + Vector 46 Occ=0.000000D+00 E= 4.112339D-01 Symmetry=bu + MO Center= 2.6D-13, -7.2D-13, -6.7D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.613158 5 C s 27 -0.613158 6 C s + 48 0.539738 15 C s 53 -0.539738 16 C s + 2 0.476220 1 C s 7 -0.476220 2 C s + 57 -0.447816 17 H s 58 0.447816 18 H s + 12 -0.440665 3 C s 17 0.440665 4 C s + + Vector 47 Occ=0.000000D+00 E= 4.258026D-01 Symmetry=bu + MO Center= 2.7D-15, 1.7D-15, 6.5D-19, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.603108 7 H s 32 -0.603108 8 H s + 36 -0.446800 11 C s 41 0.446800 12 C s + 45 0.437140 13 H s 46 -0.437140 14 H s + 12 -0.368677 3 C s 17 0.368677 4 C s + 59 0.337702 19 H s 60 -0.337702 20 H s + + Vector 48 Occ=0.000000D+00 E= 4.393595D-01 Symmetry=ag + MO Center= -5.5D-16, -3.0D-15, 5.5D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.782305 1 C s 7 0.782305 2 C s + 36 -0.556792 11 C s 41 -0.556792 12 C s + 12 -0.499660 3 C s 17 -0.499660 4 C s + 22 -0.411568 5 C s 27 -0.411568 6 C s + 48 0.409886 15 C s 53 0.409886 16 C s + + Vector 49 Occ=0.000000D+00 E= 4.537212D-01 Symmetry=bu + MO Center= -7.6D-16, 6.6D-15, 3.4D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.706721 15 C s 53 -0.706721 16 C s + 57 -0.525555 17 H s 58 0.525555 18 H s + 33 0.477113 9 H s 34 -0.477113 10 H s + 36 -0.429001 11 C s 41 0.429001 12 C s + 22 -0.407169 5 C s 27 0.407169 6 C s + + Vector 50 Occ=0.000000D+00 E= 4.783353D-01 Symmetry=ag + MO Center= -1.3D-15, 3.2D-15, 2.3D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.706217 3 C s 17 0.706217 4 C s + 22 -0.619402 5 C s 27 -0.619402 6 C s + 59 -0.475187 19 H s 60 -0.475187 20 H s + 48 0.415042 15 C s 53 0.415042 16 C s + 50 -0.382621 15 C py 55 0.382621 16 C py + + Vector 51 Occ=0.000000D+00 E= 5.255619D-01 Symmetry=ag + MO Center= -9.8D-16, -2.2D-15, 5.3D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.601873 1 C py 9 -0.601873 2 C py + 36 -0.491669 11 C s 41 -0.491669 12 C s + 13 -0.452502 3 C px 18 0.452502 4 C px + 2 -0.448702 1 C s 7 -0.448702 2 C s + 49 -0.342028 15 C px 54 0.342028 16 C px + + Vector 52 Occ=0.000000D+00 E= 5.463507D-01 Symmetry=bu + MO Center= 2.2D-15, -1.1D-15, -1.1D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.647801 3 C s 17 -0.647801 4 C s + 3 -0.560732 1 C px 8 -0.560732 2 C px + 50 0.483439 15 C py 55 0.483439 16 C py + 24 -0.478220 5 C py 29 -0.478220 6 C py + 59 0.356004 19 H s 60 -0.356004 20 H s + + Vector 53 Occ=0.000000D+00 E= 5.764358D-01 Symmetry=ag + MO Center= -1.7D-15, -7.8D-16, 1.2D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.537125 3 C px 18 -0.537125 4 C px + 23 -0.522141 5 C px 28 0.522141 6 C px + 33 0.519104 9 H s 34 0.519104 10 H s + 31 -0.448313 7 H s 32 -0.448313 8 H s + 24 0.400194 5 C py 29 -0.400194 6 C py + + Vector 54 Occ=0.000000D+00 E= 5.984380D-01 Symmetry=bu + MO Center= 2.9D-15, -5.5D-16, 1.5D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.723029 3 C py 19 0.723029 4 C py + 22 0.599919 5 C s 27 -0.599919 6 C s + 36 -0.415408 11 C s 41 0.415408 12 C s + 2 -0.405912 1 C s 7 0.405912 2 C s + 24 0.394227 5 C py 29 0.394227 6 C py + + Vector 55 Occ=0.000000D+00 E= 6.248973D-01 Symmetry=bu + MO Center= 7.5D-17, -2.1D-14, -4.8D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.608534 1 C s 7 -0.608534 2 C s + 49 -0.528892 15 C px 54 -0.528892 16 C px + 38 0.480661 11 C py 43 0.480661 12 C py + 23 -0.365994 5 C px 28 -0.365994 6 C px + 57 0.363289 17 H s 58 -0.363289 18 H s + + Vector 56 Occ=0.000000D+00 E= 6.398334D-01 Symmetry=ag + MO Center= 1.2D-15, 2.3D-14, 1.3D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.549269 11 C px 42 -0.549269 12 C px + 50 -0.534300 15 C py 55 0.534300 16 C py + 14 0.383477 3 C py 19 -0.383477 4 C py + 4 -0.364576 1 C py 9 0.364576 2 C py + 59 -0.330751 19 H s 60 -0.330751 20 H s + + Vector 57 Occ=0.000000D+00 E= 6.828368D-01 Symmetry=ag + MO Center= 6.7D-16, -1.2D-15, 1.4D-17, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.663093 11 C py 43 -0.663093 12 C py + 49 -0.580412 15 C px 54 0.580412 16 C px + 24 -0.449231 5 C py 29 0.449231 6 C py + 14 -0.392088 3 C py 19 0.392088 4 C py + 4 -0.381669 1 C py 9 0.381669 2 C py + + Vector 58 Occ=0.000000D+00 E= 7.173570D-01 Symmetry=bu + MO Center= -1.0D-15, -1.7D-14, 3.1D-20, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608025 11 C px 42 0.608025 12 C px + 48 -0.538017 15 C s 50 -0.540484 15 C py + 53 0.538017 16 C s 55 -0.540484 16 C py + 36 0.466540 11 C s 38 -0.464867 11 C py + 41 -0.466540 12 C s 43 -0.464867 12 C py + + Vector 59 Occ=0.000000D+00 E= 7.790413D-01 Symmetry=ag + MO Center= -6.0D-16, 1.7D-14, -1.9D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.702431 1 C px 8 -0.702431 2 C px + 14 -0.534059 3 C py 19 0.534059 4 C py + 23 -0.435986 5 C px 28 0.435986 6 C px + 37 0.429836 11 C px 42 -0.429836 12 C px + 24 -0.411037 5 C py 29 0.411037 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.942624D-01 Symmetry=bu + MO Center= -3.5D-16, -3.4D-16, 8.0D-23, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657693 1 C py 9 0.657693 2 C py + 13 -0.568325 3 C px 18 -0.568325 4 C px + 23 0.496519 5 C px 28 0.496519 6 C px + 22 -0.413797 5 C s 27 0.413797 6 C s + 24 -0.395895 5 C py 29 -0.395895 6 C py + + Final MO vectors + ---------------- + + + global array: alpha evecs[1:60,1:60], handle: -995 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 0.69930 0.69930 -0.02742 0.02765 0.00327 -0.02868 + 2 0.03156 0.03135 0.00410 -0.00406 -0.00081 0.00816 + 3 -0.00002 0.00003 0.00067 -0.00065 0.00525 -0.00123 + 4 -0.00091 -0.00063 0.00416 -0.00413 -0.00054 -0.00308 + 5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 + 6 -0.69930 0.69930 0.02742 0.02765 0.00327 0.02868 + 7 -0.03156 0.03135 -0.00410 -0.00406 -0.00081 -0.00816 + 8 -0.00002 -0.00003 0.00067 0.00065 -0.00525 -0.00123 + 9 -0.00091 0.00063 0.00416 0.00413 0.00054 -0.00308 + 10 -0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + 45 0.35066 0.31504 0.14736 0.17100 0.15757 0.04812 + 46 -0.35066 0.31504 0.14736 -0.17100 0.15757 -0.04812 + 47 -0.01851 0.03133 -0.04902 0.07130 0.04167 -0.00960 + 48 0.13135 -0.22709 0.36667 -0.53802 -0.32571 0.08189 + 49 -0.52889 -0.17006 -0.58041 0.39452 0.25502 -0.21909 + 50 -0.23694 -0.53430 0.19950 -0.54048 -0.31984 0.00187 + 51 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 + 52 0.01851 0.03133 -0.04902 -0.07130 0.04167 0.00960 + 53 -0.13135 -0.22709 0.36667 0.53802 -0.32571 -0.08189 + 54 -0.52889 0.17006 0.58041 0.39452 -0.25502 -0.21909 + 55 -0.23694 0.53430 -0.19950 -0.54048 0.31984 0.00187 + 56 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 + 57 0.36329 0.28938 0.26297 -0.01006 -0.03248 0.13722 + 58 -0.36329 0.28938 0.26297 0.01006 -0.03248 -0.13722 + 59 -0.33886 -0.33075 -0.11581 -0.09330 -0.04790 -0.06477 + 60 0.33886 -0.33075 -0.11581 0.09330 -0.04790 0.06477 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2631.731379210398 -0.000000000000 0.000000000000 + -0.000000000000 390.819001468288 0.000000000000 + 0.000000000000 0.000000000000 3022.550380678686 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.347168 -141.071520 -141.071520 244.795872 + 2 1 1 0 0.066521 2.848774 2.848774 -5.631027 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.714760 -767.339030 -767.339030 1496.963300 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.587345 -21.793672 -21.793672 0.000000 + + + Parallel integral file used 9 records with 0 large values + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Dipole moment 0.0000000000 A.U. + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0000000000 A.U. + + Dipole moment 0.0000000000 Debye(s) + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0000000000 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------- + Quadrupole Moment + ----------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + < R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) + ( also called diamagnetic susceptibility ) + + Second moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -37.3471683758 0.0000000000 -37.3471683758 + YY -37.7147598437 0.0000000000 -37.7147598437 + ZZ -43.5873445793 0.0000000000 -43.5873445793 + XY 0.0665209395 0.0000000000 0.0665209395 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Second moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -50.2286175675 0.0000000000 -50.2286175675 + YY -50.7229953761 0.0000000000 -50.7229953761 + ZZ -58.6210991855 0.0000000000 -58.6210991855 + XY 0.0894647432 0.0000000000 0.0894647432 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 3.3038838356 0.0000000000 3.3038838356 + YY 2.7524966339 0.0000000000 2.7524966339 + ZZ -6.0563804695 0.0000000000 -6.0563804695 + XY 0.0997814092 0.0000000000 0.0997814092 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 4.4434297133 0.0000000000 4.4434297133 + YY 3.7018630004 0.0000000000 3.7018630004 + ZZ -8.1452927137 0.0000000000 -8.1452927137 + XY 0.1341971148 0.0000000000 0.1341971148 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 + + --------------- + Octupole Moment + --------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Third moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ 0.0000000000 0.0000000000 0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Third moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ 0.0000000000 0.0000000000 0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Octupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ 0.0000000000 0.0000000000 0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Octupole moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX -0.0000000000 0.0000000000 -0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ 0.0000000000 0.0000000000 0.0000000000 + YYX 0.0000000000 0.0000000000 0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + 1 a.u. = 0.711688 10**(-34) esu*cm**3 + + + ---------------------------- + Mulliken population analysis + ---------------------------- + + Total S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 3.13683 2.86758 + 2 C 3.13683 2.86758 + 3 C 3.15099 2.92571 + 4 C 3.15099 2.92571 + 5 C 3.14877 2.92836 + 6 C 3.14877 2.92836 + 7 H 0.92201 0.00000 + 8 H 0.92201 0.00000 + 9 H 0.92068 0.00000 + 10 H 0.92068 0.00000 + 11 C 3.15391 2.92242 + 12 C 3.15391 2.92242 + 13 H 0.92331 0.00000 + 14 H 0.92331 0.00000 + 15 C 3.16903 2.98580 + 16 C 3.16903 2.98580 + 17 H 0.92389 0.00000 + 18 H 0.92389 0.00000 + 19 H 0.92070 0.00000 + 20 H 0.92070 0.00000 + + ----- Total gross population on atoms ---- + + 1 C 6.0 6.00441 + 2 C 6.0 6.00441 + 3 C 6.0 6.07670 + 4 C 6.0 6.07670 + 5 C 6.0 6.07713 + 6 C 6.0 6.07713 + 7 H 1.0 0.92201 + 8 H 1.0 0.92201 + 9 H 1.0 0.92068 + 10 H 1.0 0.92068 + 11 C 6.0 6.07634 + 12 C 6.0 6.07634 + 13 H 1.0 0.92331 + 14 H 1.0 0.92331 + 15 C 6.0 6.15483 + 16 C 6.0 6.15483 + 17 H 1.0 0.92389 + 18 H 1.0 0.92389 + 19 H 1.0 0.92070 + 20 H 1.0 0.92070 + + ----- Bond indices ----- + 1- 1 0.00000 1- 2 0.09858 1- 3 1.36307 1- 4 0.00313 1- 5 0.00305 1- 6 1.36519 1- 7 0.00447 1- 8 0.00733 + 2- 1 0.09858 2- 2 0.00000 2- 3 0.00313 2- 4 1.36307 2- 5 1.36519 2- 6 0.00305 2- 7 0.00733 2- 8 0.00447 + 3- 1 1.36307 3- 2 0.00313 3- 3 0.00000 3- 4 0.09865 3- 5 1.46517 3- 6 0.00361 3- 7 0.96133 3- 8 0.00021 + 4- 1 0.00313 4- 2 1.36307 4- 3 0.09865 4- 4 0.00000 4- 5 0.00361 4- 6 1.46517 4- 7 0.00021 4- 8 0.96133 + 5- 1 0.00305 5- 2 1.36519 5- 3 1.46517 5- 4 0.00361 5- 5 0.00000 5- 6 0.10218 5- 7 0.00381 5- 8 0.00699 + 6- 1 1.36519 6- 2 0.00305 6- 3 0.00361 6- 4 1.46517 6- 5 0.10218 6- 6 0.00000 6- 7 0.00699 6- 8 0.00381 + 7- 1 0.00447 7- 2 0.00733 7- 3 0.96133 7- 4 0.00021 7- 5 0.00381 7- 6 0.00699 7- 7 0.00000 7- 8 0.00007 + 8- 1 0.00733 8- 2 0.00447 8- 3 0.00021 8- 4 0.96133 8- 5 0.00699 8- 6 0.00381 8- 7 0.00007 8- 8 0.00000 + 9- 1 0.00729 9- 2 0.00424 9- 3 0.00373 9- 4 0.00702 9- 5 0.95945 9- 6 0.00019 9- 7 0.00292 9- 8 0.00118 + 10- 1 0.00424 10- 2 0.00729 10- 3 0.00702 10- 4 0.00373 10- 5 0.00019 10- 6 0.95945 10- 7 0.00118 10- 8 0.00292 + 11- 1 0.00023 11- 2 1.06640 11- 3 0.00888 11- 4 0.00560 11- 5 0.00473 11- 6 0.00771 11- 7 0.00097 11- 8 0.00271 + 12- 1 1.06640 12- 2 0.00023 12- 3 0.00560 12- 4 0.00888 12- 5 0.00771 12- 6 0.00473 12- 7 0.00271 12- 8 0.00097 + 13- 1 0.00004 13- 2 0.00563 13- 3 0.00073 13- 4 0.00197 13- 5 0.00605 13- 6 0.00007 13- 7 0.00029 13- 8 0.00141 + 14- 1 0.00563 14- 2 0.00004 14- 3 0.00197 14- 4 0.00073 14- 5 0.00007 14- 6 0.00605 14- 7 0.00141 14- 8 0.00029 + 15- 1 0.02591 15- 2 0.00353 15- 3 0.00033 15- 4 0.04473 15- 5 0.04010 15- 6 0.00077 15- 7 0.00002 15- 8 0.00009 + 16- 1 0.00353 16- 2 0.02591 16- 3 0.04473 16- 4 0.00033 16- 5 0.00077 16- 6 0.04010 16- 7 0.00009 16- 8 0.00002 + 17- 1 0.00001 17- 2 0.00446 17- 3 0.00011 17- 4 0.00015 17- 5 0.00034 17- 6 0.00002 17- 7 0.00002 17- 8 0.00002 + 18- 1 0.00446 18- 2 0.00001 18- 3 0.00015 18- 4 0.00011 18- 5 0.00002 18- 6 0.00034 18- 7 0.00002 18- 8 0.00002 + 19- 1 0.00003 19- 2 0.01046 19- 3 0.00000 19- 4 0.00080 19- 5 0.00042 19- 6 0.00023 19- 7 0.00002 19- 8 0.00006 + 20- 1 0.01046 20- 2 0.00003 20- 3 0.00080 20- 4 0.00000 20- 5 0.00023 20- 6 0.00042 20- 7 0.00006 20- 8 0.00002 + 1- 9 0.00729 1-10 0.00424 1-11 0.00023 1-12 1.06640 1-13 0.00004 1-14 0.00563 1-15 0.02591 1-16 0.00353 + 2- 9 0.00424 2-10 0.00729 2-11 1.06640 2-12 0.00023 2-13 0.00563 2-14 0.00004 2-15 0.00353 2-16 0.02591 + 3- 9 0.00373 3-10 0.00702 3-11 0.00888 3-12 0.00560 3-13 0.00073 3-14 0.00197 3-15 0.00033 3-16 0.04473 + 4- 9 0.00702 4-10 0.00373 4-11 0.00560 4-12 0.00888 4-13 0.00197 4-14 0.00073 4-15 0.04473 4-16 0.00033 + 5- 9 0.95945 5-10 0.00019 5-11 0.00473 5-12 0.00771 5-13 0.00605 5-14 0.00007 5-15 0.04010 5-16 0.00077 + 6- 9 0.00019 6-10 0.95945 6-11 0.00771 6-12 0.00473 6-13 0.00007 6-14 0.00605 6-15 0.00077 6-16 0.04010 + 7- 9 0.00292 7-10 0.00118 7-11 0.00097 7-12 0.00271 7-13 0.00029 7-14 0.00141 7-15 0.00002 7-16 0.00009 + 8- 9 0.00118 8-10 0.00292 8-11 0.00271 8-12 0.00097 8-13 0.00141 8-14 0.00029 8-15 0.00009 8-16 0.00002 + 9- 9 0.00000 9-10 0.00008 9-11 0.00301 9-12 0.00095 9-13 0.00010 9-14 0.00004 9-15 0.00040 9-16 0.00016 + 10- 9 0.00008 10-10 0.00000 10-11 0.00095 10-12 0.00301 10-13 0.00004 10-14 0.00010 10-15 0.00016 10-16 0.00040 + 11- 9 0.00301 11-10 0.00095 11-11 0.00000 11-12 0.00044 11-13 0.95915 11-14 0.00000 11-15 1.90133 11-16 0.00003 + 12- 9 0.00095 12-10 0.00301 12-11 0.00044 12-12 0.00000 12-13 0.00000 12-14 0.95915 12-15 0.00003 12-16 1.90133 + 13- 9 0.00010 13-10 0.00004 13-11 0.95915 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00281 13-16 0.00000 + 14- 9 0.00004 14-10 0.00010 14-11 0.00000 14-12 0.95915 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00281 + 15- 9 0.00040 15-10 0.00016 15-11 1.90133 15-12 0.00003 15-13 0.00281 15-14 0.00000 15-15 0.00000 15-16 0.00895 + 16- 9 0.00016 16-10 0.00040 16-11 0.00003 16-12 1.90133 16-13 0.00000 16-14 0.00281 16-15 0.00895 16-16 0.00000 + 17- 9 0.00273 17-10 0.00002 17-11 0.00313 17-12 0.00000 17-13 0.01161 17-14 0.00000 17-15 0.96639 17-16 0.00000 + 18- 9 0.00002 18-10 0.00273 18-11 0.00000 18-12 0.00313 18-13 0.00000 18-14 0.01161 18-15 0.00000 18-16 0.96639 + 19- 9 0.00012 19-10 0.00007 19-11 0.00283 19-12 0.00000 19-13 0.00423 19-14 0.00000 19-15 0.96924 19-16 0.00000 + 20- 9 0.00007 20-10 0.00012 20-11 0.00000 20-12 0.00283 20-13 0.00000 20-14 0.00423 20-15 0.00000 20-16 0.96924 + 1-17 0.00001 1-18 0.00446 1-19 0.00003 1-20 0.01046 + 2-17 0.00446 2-18 0.00001 2-19 0.01046 2-20 0.00003 + 3-17 0.00011 3-18 0.00015 3-19 0.00000 3-20 0.00080 + 4-17 0.00015 4-18 0.00011 4-19 0.00080 4-20 0.00000 + 5-17 0.00034 5-18 0.00002 5-19 0.00042 5-20 0.00023 + 6-17 0.00002 6-18 0.00034 6-19 0.00023 6-20 0.00042 + 7-17 0.00002 7-18 0.00002 7-19 0.00002 7-20 0.00006 + 8-17 0.00002 8-18 0.00002 8-19 0.00006 8-20 0.00002 + 9-17 0.00273 9-18 0.00002 9-19 0.00012 9-20 0.00007 + 10-17 0.00002 10-18 0.00273 10-19 0.00007 10-20 0.00012 + 11-17 0.00313 11-18 0.00000 11-19 0.00283 11-20 0.00000 + 12-17 0.00000 12-18 0.00313 12-19 0.00000 12-20 0.00283 + 13-17 0.01161 13-18 0.00000 13-19 0.00423 13-20 0.00000 + 14-17 0.00000 14-18 0.01161 14-19 0.00000 14-20 0.00423 + 15-17 0.96639 15-18 0.00000 15-19 0.96924 15-20 0.00000 + 16-17 0.00000 16-18 0.96639 16-19 0.00000 16-20 0.96924 + 17-17 0.00000 17-18 0.00000 17-19 0.00520 17-20 0.00000 + 18-17 0.00000 18-18 0.00000 18-19 0.00000 18-20 0.00520 + 19-17 0.00520 19-18 0.00000 19-19 0.00000 19-20 0.00000 + 20-17 0.00000 20-18 0.00520 20-19 0.00000 20-20 0.00000 + + Large bond indices + ------------------ + 1 C - 3 C 1.36307 + 1 C - 6 C 1.36519 + 1 C - 12 C 1.06640 + 2 C - 4 C 1.36307 + 2 C - 5 C 1.36519 + 2 C - 11 C 1.06640 + 3 C - 5 C 1.46517 + 3 C - 7 H 0.96133 + 4 C - 6 C 1.46517 + 4 C - 8 H 0.96133 + 5 C - 6 C 0.10218 + 5 C - 9 H 0.95945 + 6 C - 10 H 0.95945 + 11 C - 13 H 0.95915 + 11 C - 15 C 1.90133 + 12 C - 14 H 0.95915 + 12 C - 16 C 1.90133 + 15 C - 17 H 0.96639 + 15 C - 19 H 0.96924 + 16 C - 18 H 0.96639 + 16 C - 20 H 0.96924 + + Free electrons Valency + Number of Sum of + Bond indices - Bond indices + Valency Free electrons Bond indices =Mulliken charge = Net spin population + 1 C 3.97306 2.03135 3.97306 6.00441 0.00000 + 2 C 3.97306 2.03135 3.97306 6.00441 0.00000 + 3 C 3.96923 2.10747 3.96923 6.07670 -0.00000 + 4 C 3.96923 2.10747 3.96923 6.07670 0.00000 + 5 C 3.97007 2.10706 3.97007 6.07713 0.00000 + 6 C 3.97007 2.10706 3.97007 6.07713 -0.00000 + 7 H 0.99392 -0.07191 0.99392 0.92201 0.00000 + 8 H 0.99392 -0.07191 0.99392 0.92201 0.00000 + 9 H 0.99371 -0.07303 0.99371 0.92068 0.00000 + 10 H 0.99371 -0.07303 0.99371 0.92068 0.00000 + 11 C 3.96810 2.10823 3.96810 6.07634 0.00000 + 12 C 3.96810 2.10823 3.96810 6.07634 0.00000 + 13 H 0.99412 -0.07081 0.99412 0.92331 -0.00000 + 14 H 0.99412 -0.07081 0.99412 0.92331 -0.00000 + 15 C 3.96478 2.19006 3.96478 6.15483 0.00000 + 16 C 3.96478 2.19006 3.96478 6.15483 0.00000 + 17 H 0.99421 -0.07032 0.99421 0.92389 0.00000 + 18 H 0.99421 -0.07032 0.99421 0.92389 -0.00000 + 19 H 0.99371 -0.07301 0.99371 0.92070 -0.00000 + 20 H 0.99371 -0.07301 0.99371 0.92070 -0.00000 + + Task times cpu: 5.4s wall: 5.8s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 684 684 4.57e+04 1678 3.79e+04 42 0 2410 +number of processes/call -1.94e+14 3.51e+13 4.79e+11 0.00e+00 0.00e+00 +bytes total: 1.32e+07 2.46e+06 6.71e+06 2.00e+02 0.00e+00 1.93e+04 +bytes remote: 9.13e+06 1.09e+06 4.82e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 288736 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 57 + current total bytes 0 0 + maximum total bytes 16151016 22516392 + maximum total K-bytes 16152 22517 + maximum total M-bytes 17 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 5.4s wall: 5.8s diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_ks_overlaps.in b/data/NWChem/basicNWChem7.0/dvb_sp_ks_overlaps.in new file mode 100644 index 000000000..a68f29933 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_ks_overlaps.in @@ -0,0 +1,40 @@ + start dvb + title "Divinylbenzene in STO-3G basis set" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 + end + basis + * library sto-3g + end + dft + xc b3lyp + grid xfine + print "final vectors" "final vectors analysis" "overlap" + end + property + mulliken + dipole + quadrupole + octupole + end + task dft property diff --git a/data/NWChem/basicNWChem7.0/dvb_sp_ks_overlaps.out b/data/NWChem/basicNWChem7.0/dvb_sp_ks_overlaps.out new file mode 100644 index 000000000..090084cb6 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_sp_ks_overlaps.out @@ -0,0 +1,4401 @@ + argument 1 = dvb_sp_ks_overlaps.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:25:13 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_sp_ks_overlaps.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Divinylbenzene in STO-3G basis set + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + ==================================== + Begin overlap 1-e integrals + ==================================== +1eov 1 C s 1 C s 1.00000000 +1eov 2 C s 1 C s 0.24836239 +1eov 7 C s 1 C s 0.00030276 +1eov 8 C p 1 C s 0.00013634 +1eov 9 C p 1 C s 0.00081417 +1eov 11 C s 1 C s 0.00000058 +1eov 12 C s 1 C s 0.03557117 +1eov 13 C p 1 C s -0.04481702 +1eov 14 C p 1 C s 0.03839337 +1eov 17 C s 1 C s 0.00158642 +1eov 18 C p 1 C s 0.00234748 +1eov 19 C p 1 C s 0.00287577 +1eov 22 C s 1 C s 0.00156648 +1eov 23 C p 1 C s -0.00126819 +1eov 24 C p 1 C s 0.00344449 +1eov 26 C s 1 C s 0.00000058 +1eov 27 C s 1 C s 0.03557692 +1eov 28 C p 1 C s 0.05494002 +1eov 29 C p 1 C s 0.02157125 +1eov 31 H s 1 C s 0.00509264 +1eov 32 H s 1 C s 0.00007985 +1eov 33 H s 1 C s 0.00007948 +1eov 34 H s 1 C s 0.00508021 +1eov 36 C s 1 C s 0.00000008 +1eov 37 C p 1 C s 0.00000006 +1eov 38 C p 1 C s 0.00000035 +1eov 40 C s 1 C s 0.00000014 +1eov 41 C s 1 C s 0.02955008 +1eov 42 C p 1 C s -0.00979645 +1eov 43 C p 1 C s -0.04830601 +1eov 45 H s 1 C s 0.00000007 +1eov 46 H s 1 C s 0.00486942 +1eov 53 C s 1 C s 0.00115883 +1eov 54 C p 1 C s 0.00066296 +1eov 55 C p 1 C s -0.00272201 +1eov 58 H s 1 C s 0.00074066 +1eov 60 H s 1 C s 0.00005752 +1eov 1 C s 2 C s 0.24836239 +1eov 2 C s 2 C s 1.00000000 +1eov 6 C s 2 C s 0.00030276 +1eov 7 C s 2 C s 0.02186954 +1eov 8 C p 2 C s 0.00590170 +1eov 9 C p 2 C s 0.03524407 +1eov 11 C s 2 C s 0.03557117 +1eov 12 C s 2 C s 0.35371041 +1eov 13 C p 2 C s -0.28849089 +1eov 14 C p 2 C s 0.24714128 +1eov 16 C s 2 C s 0.00158642 +1eov 17 C s 2 C s 0.05618847 +1eov 18 C p 2 C s 0.05279983 +1eov 19 C p 2 C s 0.06468219 +1eov 21 C s 2 C s 0.00156648 +1eov 22 C s 2 C s 0.05577904 +1eov 23 C p 2 C s -0.02866212 +1eov 24 C p 2 C s 0.07784841 +1eov 26 C s 2 C s 0.03557692 +1eov 27 C s 2 C s 0.35374328 +1eov 28 C p 2 C s 0.35361990 +1eov 29 C p 2 C s 0.13884273 +1eov 31 H s 2 C s 0.09300775 +1eov 32 H s 2 C s 0.00590154 +1eov 33 H s 2 C s 0.00588416 +1eov 34 H s 2 C s 0.09284483 +1eov 35 C s 2 C s 0.00000008 +1eov 36 C s 2 C s 0.00025963 +1eov 37 C p 2 C s 0.00010165 +1eov 38 C p 2 C s 0.00056623 +1eov 40 C s 2 C s 0.02955008 +1eov 41 C s 2 C s 0.31760627 +1eov 42 C p 2 C s -0.06995906 +1eov 43 C p 2 C s -0.34496609 +1eov 45 H s 2 C s 0.00008155 +1eov 46 H s 2 C s 0.09006704 +1eov 48 C s 2 C s 0.00000715 +1eov 49 C p 2 C s -0.00000046 +1eov 50 C p 2 C s 0.00001894 +1eov 52 C s 2 C s 0.00115883 +1eov 53 C s 2 C s 0.04688356 +1eov 54 C p 2 C s 0.01682232 +1eov 55 C p 2 C s -0.06907006 +1eov 57 H s 2 C s 0.00002394 +1eov 58 H s 2 C s 0.02467969 +1eov 59 H s 2 C s 0.00000031 +1eov 60 H s 2 C s 0.00480795 +1eov 3 C p 3 C p 1.00000000 +1eov 4 C p 4 C p 1.00000000 +1eov 5 C p 5 C p 1.00000000 +1eov 6 C s 3 C p -0.00013634 +1eov 6 C s 4 C p -0.00081417 +1eov 7 C s 3 C p -0.00590170 +1eov 7 C s 4 C p -0.03524407 +1eov 8 C p 3 C p 0.00660737 +1eov 9 C p 3 C p -0.01021452 +1eov 8 C p 4 C p -0.01021452 +1eov 9 C p 4 C p -0.05268175 +1eov 10 C p 5 C p 0.00831781 +1eov 11 C s 3 C p 0.04481702 +1eov 11 C s 4 C p -0.03839337 +1eov 12 C s 3 C p 0.28849089 +1eov 12 C s 4 C p -0.24714128 +1eov 13 C p 3 C p -0.10189816 +1eov 14 C p 3 C p 0.26261039 +1eov 13 C p 4 C p 0.26261039 +1eov 14 C p 4 C p -0.02032026 +1eov 15 C p 5 C p 0.20464999 +1eov 16 C s 3 C p -0.00234748 +1eov 16 C s 4 C p -0.00287577 +1eov 17 C s 3 C p -0.05279983 +1eov 17 C s 4 C p -0.06468219 +1eov 18 C p 3 C p -0.03131094 +1eov 19 C p 3 C p -0.06690995 +1eov 18 C p 4 C p -0.06690995 +1eov 19 C p 4 C p -0.05866033 +1eov 20 C p 5 C p 0.02330740 +1eov 21 C s 3 C p 0.00126819 +1eov 21 C s 4 C p -0.00344449 +1eov 22 C s 3 C p 0.02866212 +1eov 22 C s 4 C p -0.07784841 +1eov 23 C p 3 C p 0.00691013 +1eov 24 C p 3 C p 0.04402519 +1eov 23 C p 4 C p 0.04402519 +1eov 24 C p 4 C p -0.09645639 +1eov 25 C p 5 C p 0.02311926 +1eov 26 C s 3 C p -0.05494002 +1eov 26 C s 4 C p -0.02157125 +1eov 27 C s 3 C p -0.35361990 +1eov 27 C s 4 C p -0.13884273 +1eov 28 C p 3 C p -0.25587393 +1eov 29 C p 3 C p -0.18082655 +1eov 28 C p 4 C p -0.18082655 +1eov 29 C p 4 C p 0.13367656 +1eov 30 C p 5 C p 0.20467497 +1eov 31 H s 3 C p 0.11684634 +1eov 31 H s 4 C p -0.03019589 +1eov 32 H s 3 C p -0.00737838 +1eov 32 H s 4 C p -0.00651680 +1eov 33 H s 3 C p 0.00484048 +1eov 33 H s 4 C p -0.00854096 +1eov 34 H s 3 C p -0.12012197 +1eov 34 H s 4 C p 0.00954436 +1eov 35 C s 3 C p -0.00000006 +1eov 35 C s 4 C p -0.00000035 +1eov 36 C s 3 C p -0.00010165 +1eov 36 C s 4 C p -0.00056623 +1eov 37 C p 3 C p 0.00004318 +1eov 38 C p 3 C p -0.00022448 +1eov 37 C p 4 C p -0.00022448 +1eov 38 C p 4 C p -0.00116687 +1eov 39 C p 5 C p 0.00008348 +1eov 40 C s 3 C p 0.00979645 +1eov 40 C s 4 C p 0.04830601 +1eov 41 C s 3 C p 0.06995906 +1eov 41 C s 4 C p 0.34496609 +1eov 42 C p 3 C p 0.15824148 +1eov 43 C p 3 C p -0.09696631 +1eov 42 C p 4 C p -0.09696631 +1eov 43 C p 4 C p -0.30023182 +1eov 44 C p 5 C p 0.17790623 +1eov 45 H s 3 C p -0.00006594 +1eov 45 H s 4 C p -0.00016267 +1eov 46 H s 3 C p 0.07313632 +1eov 46 H s 4 C p 0.09176940 +1eov 48 C s 3 C p 0.00000046 +1eov 48 C s 4 C p -0.00001894 +1eov 49 C p 3 C p 0.00000222 +1eov 50 C p 3 C p 0.00000121 +1eov 49 C p 4 C p 0.00000121 +1eov 50 C p 4 C p -0.00004804 +1eov 51 C p 5 C p 0.00000225 +1eov 52 C s 3 C p -0.00066296 +1eov 52 C s 4 C p 0.00272201 +1eov 53 C s 3 C p -0.01682232 +1eov 53 C s 4 C p 0.06907006 +1eov 54 C p 3 C p 0.01247550 +1eov 55 C p 3 C p 0.02712642 +1eov 54 C p 4 C p 0.02712642 +1eov 55 C p 4 C p -0.09229496 +1eov 56 C p 5 C p 0.01908226 +1eov 57 H s 3 C p 0.00001260 +1eov 57 H s 4 C p -0.00005332 +1eov 58 H s 3 C p -0.02185510 +1eov 58 H s 4 C p 0.02971915 +1eov 59 H s 3 C p -0.00000003 +1eov 59 H s 4 C p -0.00000084 +1eov 60 H s 3 C p -0.00065662 +1eov 60 H s 4 C p 0.00810581 +1eov 2 C s 6 C s 0.00030276 +1eov 3 C p 6 C s -0.00013634 +1eov 4 C p 6 C s -0.00081417 +1eov 6 C s 6 C s 1.00000000 +1eov 7 C s 6 C s 0.24836239 +1eov 12 C s 6 C s 0.00158642 +1eov 13 C p 6 C s -0.00234748 +1eov 14 C p 6 C s -0.00287577 +1eov 16 C s 6 C s 0.00000058 +1eov 17 C s 6 C s 0.03557117 +1eov 18 C p 6 C s 0.04481702 +1eov 19 C p 6 C s -0.03839337 +1eov 21 C s 6 C s 0.00000058 +1eov 22 C s 6 C s 0.03557692 +1eov 23 C p 6 C s -0.05494002 +1eov 24 C p 6 C s -0.02157125 +1eov 27 C s 6 C s 0.00156648 +1eov 28 C p 6 C s 0.00126819 +1eov 29 C p 6 C s -0.00344449 +1eov 31 H s 6 C s 0.00007985 +1eov 32 H s 6 C s 0.00509264 +1eov 33 H s 6 C s 0.00508021 +1eov 34 H s 6 C s 0.00007948 +1eov 35 C s 6 C s 0.00000014 +1eov 36 C s 6 C s 0.02955008 +1eov 37 C p 6 C s 0.00979645 +1eov 38 C p 6 C s 0.04830601 +1eov 41 C s 6 C s 0.00000008 +1eov 42 C p 6 C s -0.00000006 +1eov 43 C p 6 C s -0.00000035 +1eov 45 H s 6 C s 0.00486942 +1eov 46 H s 6 C s 0.00000007 +1eov 48 C s 6 C s 0.00115883 +1eov 49 C p 6 C s -0.00066296 +1eov 50 C p 6 C s 0.00272201 +1eov 57 H s 6 C s 0.00074066 +1eov 59 H s 6 C s 0.00005752 +1eov 1 C s 7 C s 0.00030276 +1eov 2 C s 7 C s 0.02186954 +1eov 3 C p 7 C s -0.00590170 +1eov 4 C p 7 C s -0.03524407 +1eov 6 C s 7 C s 0.24836239 +1eov 7 C s 7 C s 1.00000000 +1eov 11 C s 7 C s 0.00158642 +1eov 12 C s 7 C s 0.05618847 +1eov 13 C p 7 C s -0.05279983 +1eov 14 C p 7 C s -0.06468219 +1eov 16 C s 7 C s 0.03557117 +1eov 17 C s 7 C s 0.35371041 +1eov 18 C p 7 C s 0.28849089 +1eov 19 C p 7 C s -0.24714128 +1eov 21 C s 7 C s 0.03557692 +1eov 22 C s 7 C s 0.35374328 +1eov 23 C p 7 C s -0.35361990 +1eov 24 C p 7 C s -0.13884273 +1eov 26 C s 7 C s 0.00156648 +1eov 27 C s 7 C s 0.05577904 +1eov 28 C p 7 C s 0.02866212 +1eov 29 C p 7 C s -0.07784841 +1eov 31 H s 7 C s 0.00590154 +1eov 32 H s 7 C s 0.09300775 +1eov 33 H s 7 C s 0.09284483 +1eov 34 H s 7 C s 0.00588416 +1eov 35 C s 7 C s 0.02955008 +1eov 36 C s 7 C s 0.31760627 +1eov 37 C p 7 C s 0.06995906 +1eov 38 C p 7 C s 0.34496609 +1eov 40 C s 7 C s 0.00000008 +1eov 41 C s 7 C s 0.00025963 +1eov 42 C p 7 C s -0.00010165 +1eov 43 C p 7 C s -0.00056623 +1eov 45 H s 7 C s 0.09006704 +1eov 46 H s 7 C s 0.00008155 +1eov 47 C s 7 C s 0.00115883 +1eov 48 C s 7 C s 0.04688356 +1eov 49 C p 7 C s -0.01682232 +1eov 50 C p 7 C s 0.06907006 +1eov 53 C s 7 C s 0.00000715 +1eov 54 C p 7 C s 0.00000046 +1eov 55 C p 7 C s -0.00001894 +1eov 57 H s 7 C s 0.02467969 +1eov 58 H s 7 C s 0.00002394 +1eov 59 H s 7 C s 0.00480795 +1eov 60 H s 7 C s 0.00000031 +1eov 1 C s 8 C p 0.00013634 +1eov 1 C s 9 C p 0.00081417 +1eov 2 C s 8 C p 0.00590170 +1eov 2 C s 9 C p 0.03524407 +1eov 3 C p 8 C p 0.00660737 +1eov 4 C p 8 C p -0.01021452 +1eov 3 C p 9 C p -0.01021452 +1eov 4 C p 9 C p -0.05268175 +1eov 5 C p 10 C p 0.00831781 +1eov 8 C p 8 C p 1.00000000 +1eov 9 C p 9 C p 1.00000000 +1eov 10 C p 10 C p 1.00000000 +1eov 11 C s 8 C p 0.00234748 +1eov 11 C s 9 C p 0.00287577 +1eov 12 C s 8 C p 0.05279983 +1eov 12 C s 9 C p 0.06468219 +1eov 13 C p 8 C p -0.03131094 +1eov 14 C p 8 C p -0.06690995 +1eov 13 C p 9 C p -0.06690995 +1eov 14 C p 9 C p -0.05866033 +1eov 15 C p 10 C p 0.02330740 +1eov 16 C s 8 C p -0.04481702 +1eov 16 C s 9 C p 0.03839337 +1eov 17 C s 8 C p -0.28849089 +1eov 17 C s 9 C p 0.24714128 +1eov 18 C p 8 C p -0.10189816 +1eov 19 C p 8 C p 0.26261039 +1eov 18 C p 9 C p 0.26261039 +1eov 19 C p 9 C p -0.02032026 +1eov 20 C p 10 C p 0.20464999 +1eov 21 C s 8 C p 0.05494002 +1eov 21 C s 9 C p 0.02157125 +1eov 22 C s 8 C p 0.35361990 +1eov 22 C s 9 C p 0.13884273 +1eov 23 C p 8 C p -0.25587393 +1eov 24 C p 8 C p -0.18082655 +1eov 23 C p 9 C p -0.18082655 +1eov 24 C p 9 C p 0.13367656 +1eov 25 C p 10 C p 0.20467497 +1eov 26 C s 8 C p -0.00126819 +1eov 26 C s 9 C p 0.00344449 +1eov 27 C s 8 C p -0.02866212 +1eov 27 C s 9 C p 0.07784841 +1eov 28 C p 8 C p 0.00691013 +1eov 29 C p 8 C p 0.04402519 +1eov 28 C p 9 C p 0.04402519 +1eov 29 C p 9 C p -0.09645639 +1eov 30 C p 10 C p 0.02311926 +1eov 31 H s 8 C p 0.00737838 +1eov 31 H s 9 C p 0.00651680 +1eov 32 H s 8 C p -0.11684634 +1eov 32 H s 9 C p 0.03019589 +1eov 33 H s 8 C p 0.12012197 +1eov 33 H s 9 C p -0.00954436 +1eov 34 H s 8 C p -0.00484048 +1eov 34 H s 9 C p 0.00854096 +1eov 35 C s 8 C p -0.00979645 +1eov 35 C s 9 C p -0.04830601 +1eov 36 C s 8 C p -0.06995906 +1eov 36 C s 9 C p -0.34496609 +1eov 37 C p 8 C p 0.15824148 +1eov 38 C p 8 C p -0.09696631 +1eov 37 C p 9 C p -0.09696631 +1eov 38 C p 9 C p -0.30023182 +1eov 39 C p 10 C p 0.17790623 +1eov 40 C s 8 C p 0.00000006 +1eov 40 C s 9 C p 0.00000035 +1eov 41 C s 8 C p 0.00010165 +1eov 41 C s 9 C p 0.00056623 +1eov 42 C p 8 C p 0.00004318 +1eov 43 C p 8 C p -0.00022448 +1eov 42 C p 9 C p -0.00022448 +1eov 43 C p 9 C p -0.00116687 +1eov 44 C p 10 C p 0.00008348 +1eov 45 H s 8 C p -0.07313632 +1eov 45 H s 9 C p -0.09176940 +1eov 46 H s 8 C p 0.00006594 +1eov 46 H s 9 C p 0.00016267 +1eov 47 C s 8 C p 0.00066296 +1eov 47 C s 9 C p -0.00272201 +1eov 48 C s 8 C p 0.01682232 +1eov 48 C s 9 C p -0.06907006 +1eov 49 C p 8 C p 0.01247550 +1eov 50 C p 8 C p 0.02712642 +1eov 49 C p 9 C p 0.02712642 +1eov 50 C p 9 C p -0.09229496 +1eov 51 C p 10 C p 0.01908226 +1eov 53 C s 8 C p -0.00000046 +1eov 53 C s 9 C p 0.00001894 +1eov 54 C p 8 C p 0.00000222 +1eov 55 C p 8 C p 0.00000121 +1eov 54 C p 9 C p 0.00000121 +1eov 55 C p 9 C p -0.00004804 +1eov 56 C p 10 C p 0.00000225 +1eov 57 H s 8 C p 0.02185510 +1eov 57 H s 9 C p -0.02971915 +1eov 58 H s 8 C p -0.00001260 +1eov 58 H s 9 C p 0.00005332 +1eov 59 H s 8 C p 0.00065662 +1eov 59 H s 9 C p -0.00810581 +1eov 60 H s 8 C p 0.00000003 +1eov 60 H s 9 C p 0.00000084 +1eov 1 C s 11 C s 0.00000058 +1eov 2 C s 11 C s 0.03557117 +1eov 3 C p 11 C s 0.04481702 +1eov 4 C p 11 C s -0.03839337 +1eov 7 C s 11 C s 0.00158642 +1eov 8 C p 11 C s 0.00234748 +1eov 9 C p 11 C s 0.00287577 +1eov 11 C s 11 C s 1.00000000 +1eov 12 C s 11 C s 0.24836239 +1eov 17 C s 11 C s 0.00038919 +1eov 18 C p 11 C s 0.00097464 +1eov 19 C p 11 C s 0.00036196 +1eov 21 C s 11 C s 0.00000082 +1eov 22 C s 11 C s 0.03728874 +1eov 23 C p 11 C s 0.01013759 +1eov 24 C p 11 C s 0.06099186 +1eov 27 C s 11 C s 0.00170373 +1eov 28 C p 11 C s 0.00390110 +1eov 29 C p 11 C s -0.00065809 +1eov 31 H s 11 C s 0.06102076 +1eov 32 H s 11 C s 0.00001119 +1eov 33 H s 11 C s 0.00527184 +1eov 34 H s 11 C s 0.00008438 +1eov 36 C s 11 C s 0.00000212 +1eov 37 C p 11 C s 0.00000372 +1eov 38 C p 11 C s 0.00000677 +1eov 41 C s 11 C s 0.00126083 +1eov 42 C p 11 C s 0.00093897 +1eov 43 C p 11 C s -0.00287258 +1eov 45 H s 11 C s 0.00000027 +1eov 46 H s 11 C s 0.00131509 +1eov 48 C s 11 C s 0.00000004 +1eov 49 C p 11 C s 0.00000004 +1eov 50 C p 11 C s 0.00000017 +1eov 53 C s 11 C s 0.00000298 +1eov 54 C p 11 C s 0.00000476 +1eov 55 C p 11 C s -0.00000960 +1eov 57 H s 11 C s 0.00000294 +1eov 58 H s 11 C s 0.00000237 +1eov 60 H s 11 C s 0.00000028 +1eov 1 C s 12 C s 0.03557117 +1eov 2 C s 12 C s 0.35371041 +1eov 3 C p 12 C s 0.28849089 +1eov 4 C p 12 C s -0.24714128 +1eov 6 C s 12 C s 0.00158642 +1eov 7 C s 12 C s 0.05618847 +1eov 8 C p 12 C s 0.05279983 +1eov 9 C p 12 C s 0.06468219 +1eov 11 C s 12 C s 0.24836239 +1eov 12 C s 12 C s 1.00000000 +1eov 16 C s 12 C s 0.00038919 +1eov 17 C s 12 C s 0.02519187 +1eov 18 C p 12 C s 0.03809642 +1eov 19 C p 12 C s 0.01414813 +1eov 21 C s 12 C s 0.03728874 +1eov 22 C s 12 C s 0.36341085 +1eov 23 C p 12 C s 0.06345323 +1eov 24 C p 12 C s 0.38176044 +1eov 26 C s 12 C s 0.00170373 +1eov 27 C s 12 C s 0.05855627 +1eov 28 C p 12 C s 0.08539477 +1eov 29 C p 12 C s -0.01440564 +1eov 31 H s 12 C s 0.48574945 +1eov 32 H s 12 C s 0.00175463 +1eov 33 H s 12 C s 0.09534612 +1eov 34 H s 12 C s 0.00610906 +1eov 35 C s 12 C s 0.00000212 +1eov 36 C s 12 C s 0.00144485 +1eov 37 C p 12 C s 0.00138894 +1eov 38 C p 12 C s 0.00252926 +1eov 40 C s 12 C s 0.00126083 +1eov 41 C s 12 C s 0.04921444 +1eov 42 C p 12 C s 0.02306259 +1eov 43 C p 12 C s -0.07055543 +1eov 45 H s 12 C s 0.00018766 +1eov 46 H s 12 C s 0.03623781 +1eov 47 C s 12 C s 0.00000004 +1eov 48 C s 12 C s 0.00017692 +1eov 49 C p 12 C s 0.00008529 +1eov 50 C p 12 C s 0.00039134 +1eov 52 C s 12 C s 0.00000298 +1eov 53 C s 12 C s 0.00173815 +1eov 54 C p 12 C s 0.00152273 +1eov 55 C p 12 C s -0.00307343 +1eov 57 H s 12 C s 0.00077915 +1eov 58 H s 12 C s 0.00068401 +1eov 59 H s 12 C s 0.00000753 +1eov 60 H s 12 C s 0.00019170 +1eov 1 C s 13 C p -0.04481702 +1eov 1 C s 14 C p 0.03839337 +1eov 2 C s 13 C p -0.28849089 +1eov 2 C s 14 C p 0.24714128 +1eov 3 C p 13 C p -0.10189816 +1eov 4 C p 13 C p 0.26261039 +1eov 3 C p 14 C p 0.26261039 +1eov 4 C p 14 C p -0.02032026 +1eov 5 C p 15 C p 0.20464999 +1eov 6 C s 13 C p -0.00234748 +1eov 6 C s 14 C p -0.00287577 +1eov 7 C s 13 C p -0.05279983 +1eov 7 C s 14 C p -0.06468219 +1eov 8 C p 13 C p -0.03131094 +1eov 9 C p 13 C p -0.06690995 +1eov 8 C p 14 C p -0.06690995 +1eov 9 C p 14 C p -0.05866033 +1eov 10 C p 15 C p 0.02330740 +1eov 13 C p 13 C p 1.00000000 +1eov 14 C p 14 C p 1.00000000 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23 C p 47 C s -0.00008248 +1eov 24 C p 47 C s -0.00034098 +1eov 31 H s 47 C s 0.00000002 +1eov 32 H s 47 C s 0.00000570 +1eov 33 H s 47 C s 0.00089160 +1eov 35 C s 47 C s 0.00000224 +1eov 36 C s 47 C s 0.04283572 +1eov 37 C p 47 C s 0.04749158 +1eov 38 C p 47 C s -0.05282630 +1eov 45 H s 47 C s 0.00610975 +1eov 47 C s 47 C s 1.00000000 +1eov 48 C s 47 C s 0.24836239 +1eov 57 H s 47 C s 0.06141276 +1eov 59 H s 47 C s 0.06131344 +1eov 2 C s 48 C s 0.00000715 +1eov 3 C p 48 C s 0.00000046 +1eov 4 C p 48 C s -0.00001894 +1eov 6 C s 48 C s 0.00115883 +1eov 7 C s 48 C s 0.04688356 +1eov 8 C p 48 C s 0.01682232 +1eov 9 C p 48 C s -0.06907006 +1eov 11 C s 48 C s 0.00000004 +1eov 12 C s 48 C s 0.00017692 +1eov 13 C p 48 C s -0.00008529 +1eov 14 C p 48 C s -0.00039134 +1eov 16 C s 48 C s 0.00000298 +1eov 17 C s 48 C s 0.00173815 +1eov 18 C p 48 C s 0.00152273 +1eov 19 C p 48 C s -0.00307343 +1eov 21 C s 48 C s 0.00012010 +1eov 22 C s 48 C s 0.01304826 +1eov 23 C p 48 C s -0.00523759 +1eov 24 C p 48 C s -0.02165256 +1eov 27 C s 48 C s 0.00002499 +1eov 28 C p 48 C s 0.00001818 +1eov 29 C p 48 C s -0.00005985 +1eov 31 H s 48 C s 0.00003531 +1eov 32 H s 48 C s 0.00116395 +1eov 33 H s 48 C s 0.02791634 +1eov 34 H s 48 C s 0.00000177 +1eov 35 C s 48 C s 0.04283572 +1eov 36 C s 48 C s 0.39315379 +1eov 37 C p 48 C s 0.27265559 +1eov 38 C p 48 C s -0.30328297 +1eov 43 C p 48 C s -0.00000002 +1eov 45 H s 48 C s 0.10603987 +1eov 47 C s 48 C s 0.24836239 +1eov 48 C s 48 C s 1.00000000 +1eov 57 H s 48 C s 0.48732173 +1eov 59 H s 48 C s 0.48692411 +1eov 2 C s 49 C p -0.00000046 +1eov 2 C s 50 C p 0.00001894 +1eov 3 C p 49 C p 0.00000222 +1eov 4 C p 49 C p 0.00000121 +1eov 3 C p 50 C p 0.00000121 +1eov 4 C p 50 C p -0.00004804 +1eov 5 C p 51 C p 0.00000225 +1eov 6 C s 49 C p -0.00066296 +1eov 6 C s 50 C p 0.00272201 +1eov 7 C s 49 C p -0.01682232 +1eov 7 C s 50 C p 0.06907006 +1eov 8 C p 49 C p 0.01247550 +1eov 9 C p 49 C p 0.02712642 +1eov 8 C p 50 C p 0.02712642 +1eov 9 C p 50 C p -0.09229496 +1eov 10 C p 51 C p 0.01908226 +1eov 11 C s 49 C p 0.00000004 +1eov 11 C s 50 C p 0.00000017 +1eov 12 C s 49 C p 0.00008529 +1eov 12 C s 50 C p 0.00039134 +1eov 13 C p 49 C p 0.00001509 +1eov 14 C p 49 C p -0.00019062 +1eov 13 C p 50 C p -0.00019062 +1eov 14 C p 50 C p -0.00081804 +1eov 15 C p 51 C p 0.00005663 +1eov 16 C s 49 C p -0.00000476 +1eov 16 C s 50 C p 0.00000960 +1eov 17 C s 49 C p -0.00152273 +1eov 17 C s 50 C p 0.00307343 +1eov 18 C p 49 C p -0.00079266 +1eov 19 C p 49 C p 0.00277198 +1eov 18 C p 50 C p 0.00277198 +1eov 19 C p 50 C p -0.00501418 +1eov 20 C p 51 C p 0.00058071 +1eov 21 C s 49 C p 0.00008248 +1eov 21 C s 50 C p 0.00034098 +1eov 22 C s 49 C p 0.00523759 +1eov 22 C s 50 C p 0.02165256 +1eov 23 C p 49 C p 0.00254866 +1eov 24 C p 49 C p -0.00923685 +1eov 23 C p 50 C p -0.00923685 +1eov 24 C p 50 C p -0.03340281 +1eov 25 C p 51 C p 0.00478298 +1eov 27 C s 49 C p -0.00001818 +1eov 27 C s 50 C p 0.00005985 +1eov 28 C p 49 C p -0.00000539 +1eov 29 C p 49 C p 0.00004373 +1eov 28 C p 50 C p 0.00004373 +1eov 29 C p 50 C p -0.00013604 +1eov 30 C p 51 C p 0.00000789 +1eov 31 H s 49 C p 0.00003055 +1eov 31 H s 50 C p 0.00007317 +1eov 32 H s 49 C p -0.00144175 +1eov 32 H s 50 C p 0.00160185 +1eov 33 H s 49 C p 0.02333733 +1eov 33 H s 50 C p 0.03403698 +1eov 34 H s 49 C p -0.00000176 +1eov 34 H s 50 C p 0.00000419 +1eov 35 C s 49 C p -0.04749158 +1eov 35 C s 50 C p 0.05282630 +1eov 36 C s 49 C p -0.27265559 +1eov 36 C s 50 C p 0.30328297 +1eov 37 C p 49 C p -0.01649701 +1eov 38 C p 49 C p 0.28028940 +1eov 37 C p 50 C p 0.28028940 +1eov 38 C p 50 C p -0.07628724 +1eov 39 C p 51 C p 0.23548705 +1eov 41 C s 50 C p 0.00000002 +1eov 43 C p 50 C p -0.00000007 +1eov 45 H s 49 C p -0.12644547 +1eov 45 H s 50 C p 0.04804938 +1eov 46 H s 50 C p 0.00000003 +1eov 49 C p 49 C p 1.00000000 +1eov 50 C p 50 C p 1.00000000 +1eov 51 C p 51 C p 1.00000000 +1eov 57 H s 49 C p 0.45887461 +1eov 57 H s 50 C p 0.07654896 +1eov 59 H s 49 C p -0.13399724 +1eov 59 H s 50 C p -0.44524958 +1eov 2 C s 52 C s 0.00115883 +1eov 3 C p 52 C s -0.00066296 +1eov 4 C p 52 C s 0.00272201 +1eov 12 C s 52 C s 0.00000298 +1eov 13 C p 52 C s -0.00000476 +1eov 14 C p 52 C s 0.00000960 +1eov 17 C s 52 C s 0.00000004 +1eov 18 C p 52 C s 0.00000004 +1eov 19 C p 52 C s 0.00000017 +1eov 27 C s 52 C s 0.00012010 +1eov 28 C p 52 C s 0.00008248 +1eov 29 C p 52 C s 0.00034098 +1eov 31 H s 52 C s 0.00000570 +1eov 32 H s 52 C s 0.00000002 +1eov 34 H s 52 C s 0.00089160 +1eov 40 C s 52 C s 0.00000224 +1eov 41 C s 52 C s 0.04283572 +1eov 42 C p 52 C s -0.04749158 +1eov 43 C p 52 C s 0.05282630 +1eov 46 H s 52 C s 0.00610975 +1eov 52 C s 52 C s 1.00000000 +1eov 53 C s 52 C s 0.24836239 +1eov 58 H s 52 C s 0.06141276 +1eov 60 H s 52 C s 0.06131344 +1eov 1 C s 53 C s 0.00115883 +1eov 2 C s 53 C s 0.04688356 +1eov 3 C p 53 C s -0.01682232 +1eov 4 C p 53 C s 0.06907006 +1eov 7 C s 53 C s 0.00000715 +1eov 8 C p 53 C s -0.00000046 +1eov 9 C p 53 C s 0.00001894 +1eov 11 C s 53 C s 0.00000298 +1eov 12 C s 53 C s 0.00173815 +1eov 13 C p 53 C s -0.00152273 +1eov 14 C p 53 C s 0.00307343 +1eov 16 C s 53 C s 0.00000004 +1eov 17 C s 53 C s 0.00017692 +1eov 18 C p 53 C s 0.00008529 +1eov 19 C p 53 C s 0.00039134 +1eov 22 C s 53 C s 0.00002499 +1eov 23 C p 53 C s -0.00001818 +1eov 24 C p 53 C s 0.00005985 +1eov 26 C s 53 C s 0.00012010 +1eov 27 C s 53 C s 0.01304826 +1eov 28 C p 53 C s 0.00523759 +1eov 29 C p 53 C s 0.02165256 +1eov 31 H s 53 C s 0.00116395 +1eov 32 H s 53 C s 0.00003531 +1eov 33 H s 53 C s 0.00000177 +1eov 34 H s 53 C s 0.02791634 +1eov 38 C p 53 C s 0.00000002 +1eov 40 C s 53 C s 0.04283572 +1eov 41 C s 53 C s 0.39315379 +1eov 42 C p 53 C s -0.27265559 +1eov 43 C p 53 C s 0.30328297 +1eov 46 H s 53 C s 0.10603987 +1eov 52 C s 53 C s 0.24836239 +1eov 53 C s 53 C s 1.00000000 +1eov 58 H s 53 C s 0.48732173 +1eov 60 H s 53 C s 0.48692411 +1eov 1 C s 54 C p 0.00066296 +1eov 1 C s 55 C p -0.00272201 +1eov 2 C s 54 C p 0.01682232 +1eov 2 C s 55 C p -0.06907006 +1eov 3 C p 54 C p 0.01247550 +1eov 4 C p 54 C p 0.02712642 +1eov 3 C p 55 C p 0.02712642 +1eov 4 C p 55 C p -0.09229496 +1eov 5 C p 56 C p 0.01908226 +1eov 7 C s 54 C p 0.00000046 +1eov 7 C s 55 C p -0.00001894 +1eov 8 C p 54 C p 0.00000222 +1eov 9 C p 54 C p 0.00000121 +1eov 8 C p 55 C p 0.00000121 +1eov 9 C p 55 C p -0.00004804 +1eov 10 C p 56 C p 0.00000225 +1eov 11 C s 54 C p 0.00000476 +1eov 11 C s 55 C p -0.00000960 +1eov 12 C s 54 C p 0.00152273 +1eov 12 C s 55 C p -0.00307343 +1eov 13 C p 54 C p -0.00079266 +1eov 14 C p 54 C p 0.00277198 +1eov 13 C p 55 C p 0.00277198 +1eov 14 C p 55 C p -0.00501418 +1eov 15 C p 56 C p 0.00058071 +1eov 16 C s 54 C p -0.00000004 +1eov 16 C s 55 C p -0.00000017 +1eov 17 C s 54 C p -0.00008529 +1eov 17 C s 55 C p -0.00039134 +1eov 18 C p 54 C p 0.00001509 +1eov 19 C p 54 C p -0.00019062 +1eov 18 C p 55 C p -0.00019062 +1eov 19 C p 55 C p -0.00081804 +1eov 20 C p 56 C p 0.00005663 +1eov 22 C s 54 C p 0.00001818 +1eov 22 C s 55 C p -0.00005985 +1eov 23 C p 54 C p -0.00000539 +1eov 24 C p 54 C p 0.00004373 +1eov 23 C p 55 C p 0.00004373 +1eov 24 C p 55 C p -0.00013604 +1eov 25 C p 56 C p 0.00000789 +1eov 26 C s 54 C p -0.00008248 +1eov 26 C s 55 C p -0.00034098 +1eov 27 C s 54 C p -0.00523759 +1eov 27 C s 55 C p -0.02165256 +1eov 28 C p 54 C p 0.00254866 +1eov 29 C p 54 C p -0.00923685 +1eov 28 C p 55 C p -0.00923685 +1eov 29 C p 55 C p -0.03340281 +1eov 30 C p 56 C p 0.00478298 +1eov 31 H s 54 C p 0.00144175 +1eov 31 H s 55 C p -0.00160185 +1eov 32 H s 54 C p -0.00003055 +1eov 32 H s 55 C p -0.00007317 +1eov 33 H s 54 C p 0.00000176 +1eov 33 H s 55 C p -0.00000419 +1eov 34 H s 54 C p -0.02333733 +1eov 34 H s 55 C p -0.03403698 +1eov 36 C s 55 C p -0.00000002 +1eov 38 C p 55 C p -0.00000007 +1eov 40 C s 54 C p 0.04749158 +1eov 40 C s 55 C p -0.05282630 +1eov 41 C s 54 C p 0.27265559 +1eov 41 C s 55 C p -0.30328297 +1eov 42 C p 54 C p -0.01649701 +1eov 43 C p 54 C p 0.28028940 +1eov 42 C p 55 C p 0.28028940 +1eov 43 C p 55 C p -0.07628724 +1eov 44 C p 56 C p 0.23548705 +1eov 45 H s 55 C p -0.00000003 +1eov 46 H s 54 C p 0.12644547 +1eov 46 H s 55 C p -0.04804938 +1eov 54 C p 54 C p 1.00000000 +1eov 55 C p 55 C p 1.00000000 +1eov 56 C p 56 C p 1.00000000 +1eov 58 H s 54 C p -0.45887461 +1eov 58 H s 55 C p -0.07654896 +1eov 60 H s 54 C p 0.13399724 +1eov 60 H s 55 C p 0.44524958 +1eov 2 C s 57 H s 0.00002394 +1eov 3 C p 57 H s 0.00001260 +1eov 4 C p 57 H s -0.00005332 +1eov 6 C s 57 H s 0.00074066 +1eov 7 C s 57 H s 0.02467969 +1eov 8 C p 57 H s 0.02185510 +1eov 9 C p 57 H s -0.02971915 +1eov 11 C s 57 H s 0.00000294 +1eov 12 C s 57 H s 0.00077915 +1eov 13 C p 57 H s 0.00004529 +1eov 14 C p 57 H s -0.00147734 +1eov 16 C s 57 H s 0.00000237 +1eov 17 C s 57 H s 0.00068401 +1eov 18 C p 57 H s 0.00085251 +1eov 19 C p 57 H s -0.00099155 +1eov 21 C s 57 H s 0.00076401 +1eov 22 C s 57 H s 0.02519238 +1eov 23 C p 57 H s 0.00476106 +1eov 24 C p 57 H s -0.03728513 +1eov 27 C s 57 H s 0.00002475 +1eov 28 C p 57 H s 0.00002728 +1eov 29 C p 57 H s -0.00004952 +1eov 31 H s 57 H s 0.00029688 +1eov 32 H s 57 H s 0.00023842 +1eov 33 H s 57 H s 0.08943587 +1eov 34 H s 57 H s 0.00000137 +1eov 35 C s 57 H s 0.00560597 +1eov 36 C s 57 H s 0.09965606 +1eov 37 C p 57 H s 0.11842404 +1eov 38 C p 57 H s -0.04900979 +1eov 41 C s 57 H s 0.00000008 +1eov 42 C p 57 H s 0.00000003 +1eov 43 C p 57 H s -0.00000023 +1eov 45 H s 57 H s 0.01461637 +1eov 46 H s 57 H s 0.00000015 +1eov 47 C s 57 H s 0.06141276 +1eov 48 C s 57 H s 0.48732173 +1eov 49 C p 57 H s 0.45887461 +1eov 50 C p 57 H s 0.07654896 +1eov 57 H s 57 H s 1.00000000 +1eov 59 H s 57 H s 0.14896581 +1eov 1 C s 58 H s 0.00074066 +1eov 2 C s 58 H s 0.02467969 +1eov 3 C p 58 H s -0.02185510 +1eov 4 C p 58 H s 0.02971915 +1eov 7 C s 58 H s 0.00002394 +1eov 8 C p 58 H s -0.00001260 +1eov 9 C p 58 H s 0.00005332 +1eov 11 C s 58 H s 0.00000237 +1eov 12 C s 58 H s 0.00068401 +1eov 13 C p 58 H s -0.00085251 +1eov 14 C p 58 H s 0.00099155 +1eov 16 C s 58 H s 0.00000294 +1eov 17 C s 58 H s 0.00077915 +1eov 18 C p 58 H s -0.00004529 +1eov 19 C p 58 H s 0.00147734 +1eov 22 C s 58 H s 0.00002475 +1eov 23 C p 58 H s -0.00002728 +1eov 24 C p 58 H s 0.00004952 +1eov 26 C s 58 H s 0.00076401 +1eov 27 C s 58 H s 0.02519238 +1eov 28 C p 58 H s -0.00476106 +1eov 29 C p 58 H s 0.03728513 +1eov 31 H s 58 H s 0.00023842 +1eov 32 H s 58 H s 0.00029688 +1eov 33 H s 58 H s 0.00000137 +1eov 34 H s 58 H s 0.08943587 +1eov 36 C s 58 H s 0.00000008 +1eov 37 C p 58 H s -0.00000003 +1eov 38 C p 58 H s 0.00000023 +1eov 40 C s 58 H s 0.00560597 +1eov 41 C s 58 H s 0.09965606 +1eov 42 C p 58 H s -0.11842404 +1eov 43 C p 58 H s 0.04900979 +1eov 45 H s 58 H s 0.00000015 +1eov 46 H s 58 H s 0.01461637 +1eov 52 C s 58 H s 0.06141276 +1eov 53 C s 58 H s 0.48732173 +1eov 54 C p 58 H s -0.45887461 +1eov 55 C p 58 H s -0.07654896 +1eov 58 H s 58 H s 1.00000000 +1eov 60 H s 58 H s 0.14896581 +1eov 2 C s 59 H s 0.00000031 +1eov 3 C p 59 H s -0.00000003 +1eov 4 C p 59 H s -0.00000084 +1eov 6 C s 59 H s 0.00005752 +1eov 7 C s 59 H s 0.00480795 +1eov 8 C p 59 H s 0.00065662 +1eov 9 C p 59 H s -0.00810581 +1eov 12 C s 59 H s 0.00000753 +1eov 13 C p 59 H s -0.00000414 +1eov 14 C p 59 H s -0.00001769 +1eov 16 C s 59 H s 0.00000028 +1eov 17 C s 59 H s 0.00019170 +1eov 18 C p 59 H s 0.00011575 +1eov 19 C p 59 H s -0.00037677 +1eov 21 C s 59 H s 0.00000329 +1eov 22 C s 59 H s 0.00083477 +1eov 23 C p 59 H s -0.00039290 +1eov 24 C p 59 H s -0.00152729 +1eov 27 C s 59 H s 0.00000176 +1eov 28 C p 59 H s 0.00000086 +1eov 29 C p 59 H s -0.00000442 +1eov 31 H s 59 H s 0.00000158 +1eov 32 H s 59 H s 0.00025053 +1eov 33 H s 59 H s 0.00263748 +1eov 34 H s 59 H s 0.00000016 +1eov 35 C s 59 H s 0.00577180 +1eov 36 C s 59 H s 0.10177202 +1eov 37 C p 59 H s 0.03568903 +1eov 38 C p 59 H s -0.12555351 +1eov 45 H s 59 H s 0.05493265 +1eov 47 C s 59 H s 0.06131344 +1eov 48 C s 59 H s 0.48692411 +1eov 49 C p 59 H s -0.13399724 +1eov 50 C p 59 H s -0.44524958 +1eov 57 H s 59 H s 0.14896581 +1eov 59 H s 59 H s 1.00000000 +1eov 1 C s 60 H s 0.00005752 +1eov 2 C s 60 H s 0.00480795 +1eov 3 C p 60 H s -0.00065662 +1eov 4 C p 60 H s 0.00810581 +1eov 7 C s 60 H s 0.00000031 +1eov 8 C p 60 H s 0.00000003 +1eov 9 C p 60 H s 0.00000084 +1eov 11 C s 60 H s 0.00000028 +1eov 12 C s 60 H s 0.00019170 +1eov 13 C p 60 H s -0.00011575 +1eov 14 C p 60 H s 0.00037677 +1eov 17 C s 60 H s 0.00000753 +1eov 18 C p 60 H s 0.00000414 +1eov 19 C p 60 H s 0.00001769 +1eov 22 C s 60 H s 0.00000176 +1eov 23 C p 60 H s -0.00000086 +1eov 24 C p 60 H s 0.00000442 +1eov 26 C s 60 H s 0.00000329 +1eov 27 C s 60 H s 0.00083477 +1eov 28 C p 60 H s 0.00039290 +1eov 29 C p 60 H s 0.00152729 +1eov 31 H s 60 H s 0.00025053 +1eov 32 H s 60 H s 0.00000158 +1eov 33 H s 60 H s 0.00000016 +1eov 34 H s 60 H s 0.00263748 +1eov 40 C s 60 H s 0.00577180 +1eov 41 C s 60 H s 0.10177202 +1eov 42 C p 60 H s -0.03568903 +1eov 43 C p 60 H s 0.12555351 +1eov 46 H s 60 H s 0.05493265 +1eov 52 C s 60 H s 0.06131344 +1eov 53 C s 60 H s 0.48692411 +1eov 54 C p 60 H s 0.13399724 +1eov 55 C p 60 H s 0.44524958 +1eov 58 H s 60 H s 0.14896581 +1eov 60 H s 60 H s 1.00000000 + ==================================== + End overlap 1-e integrals + ==================================== + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 20 + No. of electrons : 70 + Alpha electrons : 35 + Beta electrons : 35 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 100 13.0 1454 + H 0.35 100 13.0 1202 + Grid pruning is: on + Number of quadrature shells: 1000 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -376.44825176 + + Non-variational initial energy + ------------------------------ + + Total energy = -379.429467 + 1-e energy = -1401.451096 + 2-e energy = 576.084617 + HOMO = -0.037645 + LUMO = 0.163723 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 ag 4 bu 5 bu + 6 ag 7 bu 8 ag 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 ag 24 bu 25 bu + 26 ag 27 bu 28 au 29 bu 30 ag + 31 ag 32 bg 33 au 34 bg 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 bu + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.167D+05 #integrals = 3.473D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 132 Max. recs in file = 2708430 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.09 11088324 + Stack Space remaining (MW): 13.11 13106284 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.2544334915 -8.28D+02 1.42D-02 3.78D-01 1.5 + d= 0,ls=0.0,diis 2 -382.3017300675 -4.73D-02 6.99D-03 3.82D-02 1.9 + d= 0,ls=0.0,diis 3 -382.2954335899 6.30D-03 4.21D-03 7.95D-02 2.5 + d= 0,ls=0.0,diis 4 -382.3080990417 -1.27D-02 5.17D-04 8.80D-04 3.1 + d= 0,ls=0.0,diis 5 -382.3082353945 -1.36D-04 1.18D-04 4.46D-05 3.7 + Resetting Diis + d= 0,ls=0.0,diis 6 -382.3082415325 -6.14D-06 3.18D-05 3.09D-06 4.3 + d= 0,ls=0.0,diis 7 -382.3082420093 -4.77D-07 1.42D-05 1.61D-07 4.9 + d= 0,ls=0.0,diis 8 -382.3082420068 2.54D-09 7.54D-06 1.77D-07 5.5 + + + Total DFT energy = -382.308242006751 + One electron energy = -1400.645115007806 + Coulomb energy = 630.242754784208 + Exchange-Corr. energy = -57.842893950599 + Nuclear repulsion energy = 445.937012167446 + + Numeric. integr. density = 70.000000237252 + + Total iterative time = 5.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 3.0 + bu 15.0 15.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.002024D+01 Symmetry=bu + MO Center= -2.1D-17, -6.8D-17, 6.7D-53, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699304 1 C s 6 -0.699304 2 C s + 2 0.031560 1 C s 7 -0.031560 2 C s + 35 0.026965 11 C s 40 -0.026965 12 C s + + Vector 2 Occ=2.000000D+00 E=-1.002019D+01 Symmetry=ag + MO Center= 5.6D-15, 8.4D-15, 7.1D-24, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.699301 1 C s 6 0.699301 2 C s + 2 0.031352 1 C s 7 0.031352 2 C s + 35 -0.027329 11 C s 40 -0.027329 12 C s + + Vector 3 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=bu + MO Center= -3.7D-09, -2.0D-08, -5.2D-28, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699780 11 C s 40 -0.699780 12 C s + 36 0.030781 11 C s 41 -0.030781 12 C s + 1 -0.027419 1 C s 6 0.027419 2 C s + + Vector 4 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=ag + MO Center= 3.7D-09, 2.0D-08, -4.0D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699695 11 C s 40 0.699695 12 C s + 36 0.030762 11 C s 41 0.030762 12 C s + 1 0.027651 1 C s 6 0.027651 2 C s + + Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag + MO Center= 2.1D-09, -6.4D-10, -2.6D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.546412 5 C s 26 0.546412 6 C s + 11 -0.437513 3 C s 16 -0.437513 4 C s + 22 0.028151 5 C s 27 0.028151 6 C s + + Vector 6 Occ=2.000000D+00 E=-1.000688D+01 Symmetry=bu + MO Center= -2.1D-09, 6.5D-10, -1.3D-27, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.555878 5 C s 26 -0.555878 6 C s + 11 -0.424322 3 C s 16 0.424322 4 C s + 1 -0.028677 1 C s 6 0.028677 2 C s + 22 0.028651 5 C s 27 -0.028651 6 C s + + Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu + MO Center= -5.2D-13, -2.5D-12, -4.5D-30, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.556850 3 C s 16 -0.556850 4 C s + 21 0.425633 5 C s 26 -0.425633 6 C s + + Vector 8 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=ag + MO Center= 1.0D-13, 8.3D-13, 6.8D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.546522 3 C s 16 0.546522 4 C s + 21 0.437747 5 C s 26 0.437747 6 C s + 1 0.029441 1 C s 6 0.029441 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=bu + MO Center= -2.8D-16, 4.8D-16, 6.2D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700479 15 C s 52 -0.700479 16 C s + 48 0.030860 15 C s 53 -0.030860 16 C s + + Vector 10 Occ=2.000000D+00 E=-9.992163D+00 Symmetry=ag + MO Center= 1.3D-15, -6.9D-16, -1.2D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700478 15 C s 52 0.700478 16 C s + 48 0.030860 15 C s 53 0.030860 16 C s + + Vector 11 Occ=2.000000D+00 E=-8.094667D-01 Symmetry=ag + MO Center= 4.1D-15, -3.1D-15, 1.2D-15, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.274702 1 C s 7 0.274702 2 C s + 12 0.247017 3 C s 17 0.247017 4 C s + 22 0.246689 5 C s 27 0.246689 6 C s + 36 0.127806 11 C s 41 0.127806 12 C s + 1 -0.107859 1 C s 6 -0.107859 2 C s + + Vector 12 Occ=2.000000D+00 E=-7.539347D-01 Symmetry=bu + MO Center= -1.8D-15, -1.5D-14, 1.6D-25, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.297169 11 C s 41 0.297169 12 C s + 2 0.273786 1 C s 7 -0.273786 2 C s + 48 -0.209313 15 C s 53 0.209313 16 C s + 35 0.113817 11 C s 40 -0.113817 12 C s + 22 -0.112555 5 C s 27 0.112555 6 C s + + Vector 13 Occ=2.000000D+00 E=-7.178616D-01 Symmetry=ag + MO Center= -8.8D-15, 4.4D-14, 7.5D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.314817 11 C s 41 0.314817 12 C s + 48 0.309767 15 C s 53 0.309767 16 C s + 12 -0.121455 3 C s 17 -0.121455 4 C s + 35 -0.119239 11 C s 40 -0.119239 12 C s + 47 -0.117464 15 C s 52 -0.117464 16 C s + + Vector 14 Occ=2.000000D+00 E=-6.999224D-01 Symmetry=bu + MO Center= 2.5D-15, 4.5D-15, 8.7D-26, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.357134 3 C s 17 -0.357134 4 C s + 22 0.323905 5 C s 27 -0.323905 6 C s + 11 -0.132324 3 C s 16 0.132324 4 C s + 3 0.124986 1 C px 8 0.124986 2 C px + 21 -0.120093 5 C s 26 0.120093 6 C s + + Vector 15 Occ=2.000000D+00 E=-6.673150D-01 Symmetry=bu + MO Center= -1.1D-16, -3.1D-14, -1.0D-26, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299508 15 C s 53 -0.299508 16 C s + 2 0.274066 1 C s 7 -0.274066 2 C s + 22 -0.202279 5 C s 27 0.202279 6 C s + 36 0.136845 11 C s 41 -0.136845 12 C s + 38 -0.129054 11 C py 43 -0.129054 12 C py + + Vector 16 Occ=2.000000D+00 E=-5.885094D-01 Symmetry=ag + MO Center= -1.6D-15, -4.4D-15, -1.8D-17, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.241406 15 C s 53 0.241406 16 C s + 22 0.233815 5 C s 27 0.233815 6 C s + 2 -0.206378 1 C s 7 -0.206378 2 C s + 14 -0.160007 3 C py 19 0.160007 4 C py + 36 -0.159613 11 C s 41 -0.159613 12 C s + + Vector 17 Occ=2.000000D+00 E=-5.591516D-01 Symmetry=ag + MO Center= 3.3D-15, -2.5D-15, 9.4D-18, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.326033 3 C s 17 0.326033 4 C s + 3 0.184864 1 C px 8 -0.184864 2 C px + 22 -0.170744 5 C s 24 0.170444 5 C py + 27 -0.170744 6 C s 29 -0.170444 6 C py + 31 0.169234 7 H s 32 0.169234 8 H s + + Vector 18 Occ=2.000000D+00 E=-5.314208D-01 Symmetry=bu + MO Center= 1.0D-15, 9.5D-15, -8.1D-27, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.302767 11 C s 41 -0.302767 12 C s + 48 -0.249165 15 C s 53 0.249165 16 C s + 45 0.170519 13 H s 46 -0.170519 14 H s + 57 -0.160626 17 H s 58 0.160626 18 H s + 12 0.154466 3 C s 17 -0.154466 4 C s + + Vector 19 Occ=2.000000D+00 E=-5.099375D-01 Symmetry=ag + MO Center= -8.9D-16, 1.4D-16, -1.6D-16, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.201895 5 C px 28 -0.201895 6 C px + 13 0.184492 3 C px 18 -0.184492 4 C px + 36 0.180759 11 C s 41 0.180759 12 C s + 33 0.169279 9 H s 34 0.169279 10 H s + 22 0.166024 5 C s 27 0.166024 6 C s + + Vector 20 Occ=2.000000D+00 E=-4.575996D-01 Symmetry=ag + MO Center= 9.8D-15, -4.0D-14, 1.4D-16, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.212730 15 C px 54 -0.212730 16 C px + 38 0.184649 11 C py 43 -0.184649 12 C py + 57 0.179111 17 H s 58 0.179111 18 H s + 45 -0.153094 13 H s 46 -0.153094 14 H s + 14 0.141385 3 C py 19 -0.141385 4 C py + + Vector 21 Occ=2.000000D+00 E=-4.391971D-01 Symmetry=bu + MO Center= -1.6D-15, 3.8D-14, 5.2D-25, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.219233 11 C px 42 0.219233 12 C px + 50 0.210291 15 C py 55 0.210291 16 C py + 14 0.184960 3 C py 19 0.184960 4 C py + 59 -0.178127 19 H s 60 0.178127 20 H s + 45 -0.155495 13 H s 46 0.155495 14 H s + + Vector 22 Occ=2.000000D+00 E=-4.110182D-01 Symmetry=bu + MO Center= 1.3D-16, 1.7D-14, 7.6D-24, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.235310 1 C s 7 -0.235310 2 C s + 33 0.230467 9 H s 34 -0.230467 10 H s + 31 -0.226658 7 H s 32 0.226658 8 H s + 13 -0.222261 3 C px 18 -0.222261 4 C px + 24 -0.177972 5 C py 29 -0.177972 6 C py + + Vector 23 Occ=2.000000D+00 E=-3.976933D-01 Symmetry=bu + MO Center= 1.4D-14, -8.3D-14, 1.0D-24, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.251236 5 C px 28 0.251236 6 C px + 49 0.250511 15 C px 54 0.250511 16 C px + 3 -0.220827 1 C px 8 -0.220827 2 C px + 57 0.215415 17 H s 58 -0.215415 18 H s + 38 0.181486 11 C py 43 0.181486 12 C py + + Vector 24 Occ=2.000000D+00 E=-3.959385D-01 Symmetry=ag + MO Center= -1.4D-14, 5.3D-14, 2.4D-30, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.338998 15 C py 55 -0.338998 16 C py + 59 -0.262596 19 H s 60 -0.262596 20 H s + 37 0.251492 11 C px 42 -0.251492 12 C px + 45 -0.145063 13 H s 46 -0.145063 14 H s + 24 0.136713 5 C py 29 -0.136713 6 C py + + Vector 25 Occ=2.000000D+00 E=-3.744297D-01 Symmetry=bu + MO Center= -3.5D-15, -1.8D-15, 2.9D-32, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.307585 3 C px 18 0.307585 4 C px + 31 0.252268 7 H s 32 -0.252268 8 H s + 24 -0.226088 5 C py 29 -0.226088 6 C py + 33 0.218183 9 H s 34 -0.218183 10 H s + 23 0.188062 5 C px 28 0.188062 6 C px + + Vector 26 Occ=2.000000D+00 E=-3.509367D-01 Symmetry=bu + MO Center= 6.5D-16, 1.1D-15, -1.2D-24, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 -0.245677 15 C py 55 -0.245677 16 C py + 14 0.224344 3 C py 19 0.224344 4 C py + 37 -0.201678 11 C px 42 -0.201678 12 C px + 24 -0.193257 5 C py 29 -0.193257 6 C py + 38 0.187745 11 C py 43 0.187745 12 C py + + Vector 27 Occ=2.000000D+00 E=-3.470152D-01 Symmetry=ag + MO Center= -3.2D-15, 1.8D-14, 1.1D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.295189 15 C px 54 -0.295189 16 C px + 57 0.268012 17 H s 58 0.268012 18 H s + 37 -0.208878 11 C px 42 0.208878 12 C px + 45 0.200233 13 H s 46 0.200233 14 H s + 31 -0.156471 7 H s 32 -0.156471 8 H s + + Vector 28 Occ=2.000000D+00 E=-3.244706D-01 Symmetry=au + MO Center= 2.2D-16, 3.1D-15, -5.4D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.337608 1 C pz 10 0.337608 2 C pz + 15 0.297979 3 C pz 20 0.297979 4 C pz + 25 0.297170 5 C pz 30 0.297170 6 C pz + 39 0.173946 11 C pz 44 0.173946 12 C pz + 51 0.092442 15 C pz 56 0.092442 16 C pz + + Vector 29 Occ=2.000000D+00 E=-3.110645D-01 Symmetry=bu + MO Center= 8.7D-17, -3.5D-15, -9.7D-32, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.259102 13 H s 46 -0.259102 14 H s + 4 0.241973 1 C py 9 0.241973 2 C py + 57 0.231029 17 H s 58 -0.231029 18 H s + 37 -0.217251 11 C px 42 -0.217251 12 C px + 59 -0.212334 19 H s 60 0.212334 20 H s + + Vector 30 Occ=2.000000D+00 E=-2.929833D-01 Symmetry=ag + MO Center= 3.0D-16, -1.3D-16, -6.6D-16, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 -0.278184 3 C py 19 0.278184 4 C py + 4 0.268398 1 C py 9 -0.268398 2 C py + 38 0.248142 11 C py 43 -0.248142 12 C py + 33 -0.240411 9 H s 34 -0.240411 10 H s + 24 0.234450 5 C py 29 -0.234450 6 C py + + Vector 31 Occ=2.000000D+00 E=-2.874966D-01 Symmetry=ag + MO Center= -2.7D-16, 1.4D-16, 9.1D-18, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.295855 1 C px 8 -0.295855 2 C px + 23 0.280599 5 C px 28 -0.280599 6 C px + 31 -0.258071 7 H s 32 -0.258071 8 H s + 13 -0.222116 3 C px 18 0.222116 4 C px + 45 -0.182739 13 H s 46 -0.182739 14 H s + + Vector 32 Occ=2.000000D+00 E=-2.634557D-01 Symmetry=bg + MO Center= -4.0D-16, -4.9D-15, -6.7D-18, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.376480 11 C pz 44 0.376480 12 C pz + 5 0.348964 1 C pz 10 -0.348964 2 C pz + 51 -0.271399 15 C pz 56 0.271399 16 C pz + 15 0.131646 3 C pz 20 -0.131646 4 C pz + 25 -0.132107 5 C pz 30 0.132107 6 C pz + + Vector 33 Occ=2.000000D+00 E=-2.123365D-01 Symmetry=au + MO Center= 5.2D-18, 1.9D-15, -1.7D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417961 15 C pz 56 0.417961 16 C pz + 39 0.413781 11 C pz 44 0.413781 12 C pz + 15 -0.179204 3 C pz 20 -0.179204 4 C pz + 25 -0.176633 5 C pz 30 -0.176633 6 C pz + + Vector 34 Occ=2.000000D+00 E=-1.951682D-01 Symmetry=bg + MO Center= 2.0D-16, -5.4D-16, 9.5D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.463626 3 C pz 20 -0.463626 4 C pz + 25 0.457537 5 C pz 30 -0.457537 6 C pz + + Vector 35 Occ=2.000000D+00 E=-1.529965D-01 Symmetry=bg + MO Center= -4.5D-17, -3.7D-16, -3.6D-20, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.397371 15 C pz 56 -0.397371 16 C pz + 5 0.387554 1 C pz 10 -0.387554 2 C pz + 25 -0.230743 5 C pz 30 0.230743 6 C pz + 39 0.223675 11 C pz 44 -0.223675 12 C pz + 15 0.215069 3 C pz 20 -0.215069 4 C pz + + Vector 36 Occ=0.000000D+00 E= 3.750920D-02 Symmetry=au + MO Center= -1.7D-16, -2.8D-15, 7.6D-17, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.449614 15 C pz 56 -0.449614 16 C pz + 5 0.442670 1 C pz 10 0.442670 2 C pz + 25 -0.277553 5 C pz 30 -0.277553 6 C pz + 39 0.256133 11 C pz 44 0.256133 12 C pz + 15 -0.232265 3 C pz 20 -0.232265 4 C pz + + Vector 37 Occ=0.000000D+00 E= 9.011734D-02 Symmetry=au + MO Center= -8.8D-16, 3.3D-16, -5.7D-17, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.582692 3 C pz 20 0.582692 4 C pz + 25 -0.553237 5 C pz 30 -0.553237 6 C pz + 5 -0.031922 1 C pz 10 -0.031922 2 C pz + + Vector 38 Occ=0.000000D+00 E= 1.107280D-01 Symmetry=bg + MO Center= 6.0D-16, 1.7D-15, 3.4D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.522167 11 C pz 44 -0.522167 12 C pz + 51 -0.523103 15 C pz 56 0.523103 16 C pz + 15 0.240693 3 C pz 20 -0.240693 4 C pz + 25 -0.232246 5 C pz 30 0.232246 6 C pz + + Vector 39 Occ=0.000000D+00 E= 1.822016D-01 Symmetry=au + MO Center= 9.2D-18, 1.6D-15, 3.0D-17, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.529134 11 C pz 44 -0.529134 12 C pz + 5 0.497218 1 C pz 10 0.497218 2 C pz + 51 0.379694 15 C pz 56 0.379694 16 C pz + 25 -0.199198 5 C pz 30 -0.199198 6 C pz + 15 -0.166739 3 C pz 20 -0.166739 4 C pz + + Vector 40 Occ=0.000000D+00 E= 2.723015D-01 Symmetry=bg + MO Center= 6.0D-16, -5.9D-16, -2.9D-19, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.543477 1 C pz 10 -0.543477 2 C pz + 25 0.466878 5 C pz 30 -0.466878 6 C pz + 15 -0.464184 3 C pz 20 0.464184 4 C pz + 39 0.287731 11 C pz 44 -0.287731 12 C pz + 51 -0.156154 15 C pz 56 0.156154 16 C pz + + Vector 41 Occ=0.000000D+00 E= 3.324847D-01 Symmetry=ag + MO Center= -2.8D-14, -4.1D-14, -6.0D-17, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.423790 9 H s 34 -0.423790 10 H s + 31 -0.413781 7 H s 32 -0.413781 8 H s + 2 0.401569 1 C s 7 0.401569 2 C s + 59 -0.358542 19 H s 60 -0.358542 20 H s + 38 -0.338105 11 C py 43 0.338105 12 C py + + Vector 42 Occ=0.000000D+00 E= 3.406450D-01 Symmetry=bu + MO Center= 2.6D-14, 4.5D-14, -2.0D-18, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.433827 13 H s 46 -0.433827 14 H s + 13 0.355437 3 C px 18 0.355437 4 C px + 37 0.344559 11 C px 42 0.344559 12 C px + 31 -0.321888 7 H s 32 0.321888 8 H s + 57 -0.323133 17 H s 58 0.323133 18 H s + + Vector 43 Occ=0.000000D+00 E= 3.795219D-01 Symmetry=bu + MO Center= 1.3D-16, -9.0D-16, -3.9D-19, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.546115 11 C s 41 -0.546115 12 C s + 4 0.461529 1 C py 9 0.461529 2 C py + 33 0.405572 9 H s 34 -0.405572 10 H s + 59 0.351697 19 H s 60 -0.351697 20 H s + 2 0.338376 1 C s 7 -0.338376 2 C s + + Vector 44 Occ=0.000000D+00 E= 3.812902D-01 Symmetry=ag + MO Center= 2.0D-16, -1.5D-15, 5.1D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.579606 13 H s 46 0.579606 14 H s + 12 0.393525 3 C s 17 0.393525 4 C s + 57 -0.391441 17 H s 58 -0.391441 18 H s + 36 -0.382166 11 C s 41 -0.382166 12 C s + 37 0.338369 11 C px 42 -0.338369 12 C px + + Vector 45 Occ=0.000000D+00 E= 4.103420D-01 Symmetry=ag + MO Center= -1.1D-13, 2.8D-13, -2.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.647348 15 C s 53 0.647348 16 C s + 22 0.620079 5 C s 27 0.620079 6 C s + 57 -0.513314 17 H s 58 -0.513314 18 H s + 12 -0.443652 3 C s 17 -0.443652 4 C s + 59 -0.320794 19 H s 60 -0.320794 20 H s + + Vector 46 Occ=0.000000D+00 E= 4.112339D-01 Symmetry=bu + MO Center= 1.0D-13, -3.0D-13, 1.7D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.613158 5 C s 27 -0.613158 6 C s + 48 0.539738 15 C s 53 -0.539738 16 C s + 2 0.476220 1 C s 7 -0.476220 2 C s + 57 -0.447816 17 H s 58 0.447816 18 H s + 12 -0.440665 3 C s 17 0.440665 4 C s + + Vector 47 Occ=0.000000D+00 E= 4.258026D-01 Symmetry=bu + MO Center= 4.3D-15, 4.8D-15, -3.1D-18, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.603108 7 H s 32 -0.603108 8 H s + 36 -0.446800 11 C s 41 0.446800 12 C s + 45 0.437140 13 H s 46 -0.437140 14 H s + 12 -0.368677 3 C s 17 0.368677 4 C s + 59 0.337702 19 H s 60 -0.337702 20 H s + + Vector 48 Occ=0.000000D+00 E= 4.393595D-01 Symmetry=ag + MO Center= 3.0D-15, -1.4D-15, -1.5D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.782305 1 C s 7 0.782305 2 C s + 36 -0.556792 11 C s 41 -0.556792 12 C s + 12 -0.499660 3 C s 17 -0.499660 4 C s + 22 -0.411568 5 C s 27 -0.411568 6 C s + 48 0.409886 15 C s 53 0.409886 16 C s + + Vector 49 Occ=0.000000D+00 E= 4.537212D-01 Symmetry=bu + MO Center= 5.6D-15, -5.1D-15, 2.4D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.706721 15 C s 53 -0.706721 16 C s + 57 -0.525555 17 H s 58 0.525555 18 H s + 33 0.477113 9 H s 34 -0.477113 10 H s + 36 -0.429001 11 C s 41 0.429001 12 C s + 22 -0.407169 5 C s 27 0.407169 6 C s + + Vector 50 Occ=0.000000D+00 E= 4.783353D-01 Symmetry=ag + MO Center= -7.7D-15, 1.3D-14, 2.8D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.706217 3 C s 17 0.706217 4 C s + 22 -0.619402 5 C s 27 -0.619402 6 C s + 59 -0.475187 19 H s 60 -0.475187 20 H s + 48 0.415042 15 C s 53 0.415042 16 C s + 50 -0.382621 15 C py 55 0.382621 16 C py + + Vector 51 Occ=0.000000D+00 E= 5.255619D-01 Symmetry=ag + MO Center= -2.1D-16, 5.8D-15, 3.1D-18, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.601873 1 C py 9 -0.601873 2 C py + 36 -0.491669 11 C s 41 -0.491669 12 C s + 13 -0.452502 3 C px 18 0.452502 4 C px + 2 -0.448702 1 C s 7 -0.448702 2 C s + 49 -0.342028 15 C px 54 0.342028 16 C px + + Vector 52 Occ=0.000000D+00 E= 5.463507D-01 Symmetry=bu + MO Center= 8.4D-16, -4.0D-15, 1.1D-18, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.647801 3 C s 17 -0.647801 4 C s + 3 -0.560732 1 C px 8 -0.560732 2 C px + 50 0.483439 15 C py 55 0.483439 16 C py + 24 -0.478220 5 C py 29 -0.478220 6 C py + 59 0.356004 19 H s 60 -0.356004 20 H s + + Vector 53 Occ=0.000000D+00 E= 5.764358D-01 Symmetry=ag + MO Center= 1.1D-15, 3.9D-15, -2.1D-17, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.537125 3 C px 18 -0.537125 4 C px + 23 -0.522141 5 C px 28 0.522141 6 C px + 33 0.519104 9 H s 34 0.519104 10 H s + 31 -0.448313 7 H s 32 -0.448313 8 H s + 24 0.400194 5 C py 29 -0.400194 6 C py + + Vector 54 Occ=0.000000D+00 E= 5.984380D-01 Symmetry=bu + MO Center= -4.9D-15, -4.2D-16, -3.9D-18, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.723029 3 C py 19 0.723029 4 C py + 22 0.599919 5 C s 27 -0.599919 6 C s + 36 -0.415408 11 C s 41 0.415408 12 C s + 2 -0.405912 1 C s 7 0.405912 2 C s + 24 0.394227 5 C py 29 0.394227 6 C py + + Vector 55 Occ=0.000000D+00 E= 6.248973D-01 Symmetry=bu + MO Center= -6.9D-16, -2.9D-14, 7.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.608534 1 C s 7 -0.608534 2 C s + 49 -0.528892 15 C px 54 -0.528892 16 C px + 38 0.480661 11 C py 43 0.480661 12 C py + 23 -0.365994 5 C px 28 -0.365994 6 C px + 57 0.363289 17 H s 58 -0.363289 18 H s + + Vector 56 Occ=0.000000D+00 E= 6.398334D-01 Symmetry=ag + MO Center= 2.8D-15, 3.0D-14, 5.1D-17, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.549269 11 C px 42 -0.549269 12 C px + 50 -0.534300 15 C py 55 0.534300 16 C py + 14 0.383477 3 C py 19 -0.383477 4 C py + 4 -0.364576 1 C py 9 0.364576 2 C py + 59 -0.330751 19 H s 60 -0.330751 20 H s + + Vector 57 Occ=0.000000D+00 E= 6.828368D-01 Symmetry=ag + MO Center= 3.8D-16, 7.6D-15, -3.8D-18, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.663093 11 C py 43 -0.663093 12 C py + 49 -0.580412 15 C px 54 0.580412 16 C px + 24 -0.449231 5 C py 29 0.449231 6 C py + 14 -0.392088 3 C py 19 0.392088 4 C py + 4 -0.381669 1 C py 9 0.381669 2 C py + + Vector 58 Occ=0.000000D+00 E= 7.173570D-01 Symmetry=bu + MO Center= -1.6D-15, -2.3D-14, 1.8D-19, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.608025 11 C px 42 0.608025 12 C px + 48 -0.538017 15 C s 50 -0.540484 15 C py + 53 0.538017 16 C s 55 -0.540484 16 C py + 36 0.466540 11 C s 38 -0.464867 11 C py + 41 -0.466540 12 C s 43 -0.464867 12 C py + + Vector 59 Occ=0.000000D+00 E= 7.790413D-01 Symmetry=ag + MO Center= 2.2D-15, 1.1D-14, 2.0D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.702431 1 C px 8 -0.702431 2 C px + 14 -0.534059 3 C py 19 0.534059 4 C py + 23 -0.435986 5 C px 28 0.435986 6 C px + 37 0.429836 11 C px 42 -0.429836 12 C px + 24 -0.411037 5 C py 29 0.411037 6 C py + + Vector 60 Occ=0.000000D+00 E= 7.942624D-01 Symmetry=bu + MO Center= -6.5D-16, 2.9D-15, -4.4D-21, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.657693 1 C py 9 0.657693 2 C py + 13 -0.568325 3 C px 18 -0.568325 4 C px + 23 0.496519 5 C px 28 0.496519 6 C px + 22 -0.413797 5 C s 27 0.413797 6 C s + 24 -0.395895 5 C py 29 -0.395895 6 C py + + Final MO vectors + ---------------- + + + global array: alpha evecs[1:60,1:60], handle: -995 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 0.69930 0.69930 -0.02742 0.02765 0.00327 -0.02868 + 2 0.03156 0.03135 0.00410 -0.00406 -0.00081 0.00816 + 3 -0.00002 0.00003 0.00067 -0.00065 0.00525 -0.00123 + 4 -0.00091 -0.00063 0.00416 -0.00413 -0.00054 -0.00308 + 5 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 + 6 -0.69930 0.69930 0.02742 0.02765 0.00327 0.02868 + 7 -0.03156 0.03135 -0.00410 -0.00406 -0.00081 -0.00816 + 8 -0.00002 -0.00003 0.00067 0.00065 -0.00525 -0.00123 + 9 -0.00091 0.00063 0.00416 0.00413 0.00054 -0.00308 + 10 -0.00000 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0.00018 -0.10786 -0.10355 + 2 -0.00110 -0.00749 -0.00016 0.00016 0.27470 0.27379 + 3 -0.00500 -0.00006 0.00002 -0.00002 -0.00550 0.00446 + 4 0.00128 0.00308 -0.00005 0.00005 -0.04073 0.03298 + 5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 + 6 -0.00367 0.02944 0.00018 0.00018 -0.10786 0.10355 + 7 0.00110 -0.00749 0.00016 0.00016 0.27470 -0.27379 + 8 -0.00500 0.00006 0.00002 0.00002 0.00550 0.00446 + 9 0.00128 -0.00308 -0.00005 -0.00005 0.04073 0.03298 + 10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + 11 0.55685 0.54652 -0.00028 0.00057 -0.09784 -0.03906 + 12 0.02059 0.01990 0.00000 -0.00006 0.24702 0.10222 + 13 -0.00024 0.00013 -0.00001 0.00002 -0.05337 -0.02738 + 14 0.00222 0.00233 0.00008 -0.00003 -0.01450 0.05896 + 15 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 + 16 -0.55685 0.54652 0.00028 0.00057 -0.09784 0.03906 + 17 -0.02059 0.01990 -0.00000 -0.00006 0.24702 -0.10222 + 18 -0.00024 -0.00013 -0.00001 -0.00002 0.05337 -0.02738 + 19 0.00222 -0.00233 0.00008 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-------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2631.731379210398 -0.000000000000 0.000000000000 + -0.000000000000 390.819001468288 0.000000000000 + 0.000000000000 0.000000000000 3022.550380678686 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -37.347168 -141.071520 -141.071520 244.795872 + 2 1 1 0 0.066521 2.848774 2.848774 -5.631027 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -37.714761 -767.339030 -767.339030 1496.963300 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -43.587345 -21.793672 -21.793672 0.000000 + + + Parallel integral file used 10 records with 0 large values + + + ------------- + Dipole Moment + ------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Dipole moment 0.0000000000 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.0000000000 A.U. + + Dipole moment 0.0000000000 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ 0.0000000000 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 0.0000000000 DEBYE(S) + + 1 a.u. = 2.541766 Debyes + + ----------------- + Quadrupole Moment + ----------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + < R**2 > = ********** a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) + ( also called diamagnetic susceptibility ) + + Second moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -37.3471684096 0.0000000000 -37.3471684096 + YY -37.7147608683 0.0000000000 -37.7147608683 + ZZ -43.5873445799 0.0000000000 -43.5873445799 + XY 0.0665213556 0.0000000000 0.0665213556 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Second moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX -50.2286176129 0.0000000000 -50.2286176129 + YY -50.7229967541 0.0000000000 -50.7229967541 + ZZ -58.6210991862 0.0000000000 -58.6210991862 + XY 0.0894653029 0.0000000000 0.0894653029 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 3.3038843144 0.0000000000 3.3038843144 + YY 2.7524956265 0.0000000000 2.7524956265 + ZZ -6.0563799409 0.0000000000 -6.0563799409 + XY 0.0997820334 0.0000000000 0.0997820334 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + Quadrupole moments in buckingham(s) + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XX 4.4434303572 0.0000000000 4.4434303572 + YY 3.7018616455 0.0000000000 3.7018616455 + ZZ -8.1452920027 0.0000000000 -8.1452920027 + XY 0.1341979543 0.0000000000 0.1341979543 + XZ 0.0000000000 0.0000000000 0.0000000000 + YZ 0.0000000000 0.0000000000 0.0000000000 + + 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 + + --------------- + Octupole Moment + --------------- + + Center of charge (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0000000 + + Third moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY 0.0000000000 0.0000000000 0.0000000000 + XXZ 0.0000000000 0.0000000000 0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Third moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ 0.0000000000 0.0000000000 0.0000000000 + XXY 0.0000000000 0.0000000000 0.0000000000 + XXZ 0.0000000000 0.0000000000 0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX -0.0000000000 0.0000000000 -0.0000000000 + ZZY 0.0000000000 0.0000000000 0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Octupole moments in atomic units + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + Octupole moments in 10**(-34) esu*cm**3 + + Component Electronic+nuclear Point charges Total + -------------------------------------------------------------------------- + XXX 0.0000000000 0.0000000000 0.0000000000 + YYY 0.0000000000 0.0000000000 0.0000000000 + ZZZ -0.0000000000 0.0000000000 -0.0000000000 + XXY -0.0000000000 0.0000000000 -0.0000000000 + XXZ -0.0000000000 0.0000000000 -0.0000000000 + YYX -0.0000000000 0.0000000000 -0.0000000000 + YYZ 0.0000000000 0.0000000000 0.0000000000 + ZZX 0.0000000000 0.0000000000 0.0000000000 + ZZY -0.0000000000 0.0000000000 -0.0000000000 + XYZ 0.0000000000 0.0000000000 0.0000000000 + + 1 a.u. = 0.711688 10**(-34) esu*cm**3 + + + ---------------------------- + Mulliken population analysis + ---------------------------- + + Total S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 3.13683 2.86758 + 2 C 3.13683 2.86758 + 3 C 3.15099 2.92571 + 4 C 3.15099 2.92571 + 5 C 3.14877 2.92836 + 6 C 3.14877 2.92836 + 7 H 0.92201 0.00000 + 8 H 0.92201 0.00000 + 9 H 0.92068 0.00000 + 10 H 0.92068 0.00000 + 11 C 3.15391 2.92242 + 12 C 3.15391 2.92242 + 13 H 0.92331 0.00000 + 14 H 0.92331 0.00000 + 15 C 3.16903 2.98580 + 16 C 3.16903 2.98580 + 17 H 0.92389 0.00000 + 18 H 0.92389 0.00000 + 19 H 0.92070 0.00000 + 20 H 0.92070 0.00000 + + ----- Total gross population on atoms ---- + + 1 C 6.0 6.00441 + 2 C 6.0 6.00441 + 3 C 6.0 6.07670 + 4 C 6.0 6.07670 + 5 C 6.0 6.07713 + 6 C 6.0 6.07713 + 7 H 1.0 0.92201 + 8 H 1.0 0.92201 + 9 H 1.0 0.92068 + 10 H 1.0 0.92068 + 11 C 6.0 6.07634 + 12 C 6.0 6.07634 + 13 H 1.0 0.92331 + 14 H 1.0 0.92331 + 15 C 6.0 6.15483 + 16 C 6.0 6.15483 + 17 H 1.0 0.92389 + 18 H 1.0 0.92389 + 19 H 1.0 0.92070 + 20 H 1.0 0.92070 + + ----- Bond indices ----- + 1- 1 0.00000 1- 2 0.09858 1- 3 1.36307 1- 4 0.00313 1- 5 0.00305 1- 6 1.36519 1- 7 0.00447 1- 8 0.00733 + 2- 1 0.09858 2- 2 0.00000 2- 3 0.00313 2- 4 1.36307 2- 5 1.36519 2- 6 0.00305 2- 7 0.00733 2- 8 0.00447 + 3- 1 1.36307 3- 2 0.00313 3- 3 0.00000 3- 4 0.09865 3- 5 1.46517 3- 6 0.00361 3- 7 0.96133 3- 8 0.00021 + 4- 1 0.00313 4- 2 1.36307 4- 3 0.09865 4- 4 0.00000 4- 5 0.00361 4- 6 1.46517 4- 7 0.00021 4- 8 0.96133 + 5- 1 0.00305 5- 2 1.36519 5- 3 1.46517 5- 4 0.00361 5- 5 0.00000 5- 6 0.10218 5- 7 0.00381 5- 8 0.00699 + 6- 1 1.36519 6- 2 0.00305 6- 3 0.00361 6- 4 1.46517 6- 5 0.10218 6- 6 0.00000 6- 7 0.00699 6- 8 0.00381 + 7- 1 0.00447 7- 2 0.00733 7- 3 0.96133 7- 4 0.00021 7- 5 0.00381 7- 6 0.00699 7- 7 0.00000 7- 8 0.00007 + 8- 1 0.00733 8- 2 0.00447 8- 3 0.00021 8- 4 0.96133 8- 5 0.00699 8- 6 0.00381 8- 7 0.00007 8- 8 0.00000 + 9- 1 0.00729 9- 2 0.00424 9- 3 0.00373 9- 4 0.00702 9- 5 0.95945 9- 6 0.00019 9- 7 0.00292 9- 8 0.00118 + 10- 1 0.00424 10- 2 0.00729 10- 3 0.00702 10- 4 0.00373 10- 5 0.00019 10- 6 0.95945 10- 7 0.00118 10- 8 0.00292 + 11- 1 0.00023 11- 2 1.06640 11- 3 0.00888 11- 4 0.00560 11- 5 0.00473 11- 6 0.00771 11- 7 0.00097 11- 8 0.00271 + 12- 1 1.06640 12- 2 0.00023 12- 3 0.00560 12- 4 0.00888 12- 5 0.00771 12- 6 0.00473 12- 7 0.00271 12- 8 0.00097 + 13- 1 0.00004 13- 2 0.00563 13- 3 0.00073 13- 4 0.00197 13- 5 0.00605 13- 6 0.00007 13- 7 0.00029 13- 8 0.00141 + 14- 1 0.00563 14- 2 0.00004 14- 3 0.00197 14- 4 0.00073 14- 5 0.00007 14- 6 0.00605 14- 7 0.00141 14- 8 0.00029 + 15- 1 0.02591 15- 2 0.00353 15- 3 0.00033 15- 4 0.04473 15- 5 0.04010 15- 6 0.00077 15- 7 0.00002 15- 8 0.00009 + 16- 1 0.00353 16- 2 0.02591 16- 3 0.04473 16- 4 0.00033 16- 5 0.00077 16- 6 0.04010 16- 7 0.00009 16- 8 0.00002 + 17- 1 0.00001 17- 2 0.00446 17- 3 0.00011 17- 4 0.00015 17- 5 0.00034 17- 6 0.00002 17- 7 0.00002 17- 8 0.00002 + 18- 1 0.00446 18- 2 0.00001 18- 3 0.00015 18- 4 0.00011 18- 5 0.00002 18- 6 0.00034 18- 7 0.00002 18- 8 0.00002 + 19- 1 0.00003 19- 2 0.01046 19- 3 0.00000 19- 4 0.00080 19- 5 0.00042 19- 6 0.00023 19- 7 0.00002 19- 8 0.00006 + 20- 1 0.01046 20- 2 0.00003 20- 3 0.00080 20- 4 0.00000 20- 5 0.00023 20- 6 0.00042 20- 7 0.00006 20- 8 0.00002 + 1- 9 0.00729 1-10 0.00424 1-11 0.00023 1-12 1.06640 1-13 0.00004 1-14 0.00563 1-15 0.02591 1-16 0.00353 + 2- 9 0.00424 2-10 0.00729 2-11 1.06640 2-12 0.00023 2-13 0.00563 2-14 0.00004 2-15 0.00353 2-16 0.02591 + 3- 9 0.00373 3-10 0.00702 3-11 0.00888 3-12 0.00560 3-13 0.00073 3-14 0.00197 3-15 0.00033 3-16 0.04473 + 4- 9 0.00702 4-10 0.00373 4-11 0.00560 4-12 0.00888 4-13 0.00197 4-14 0.00073 4-15 0.04473 4-16 0.00033 + 5- 9 0.95945 5-10 0.00019 5-11 0.00473 5-12 0.00771 5-13 0.00605 5-14 0.00007 5-15 0.04010 5-16 0.00077 + 6- 9 0.00019 6-10 0.95945 6-11 0.00771 6-12 0.00473 6-13 0.00007 6-14 0.00605 6-15 0.00077 6-16 0.04010 + 7- 9 0.00292 7-10 0.00118 7-11 0.00097 7-12 0.00271 7-13 0.00029 7-14 0.00141 7-15 0.00002 7-16 0.00009 + 8- 9 0.00118 8-10 0.00292 8-11 0.00271 8-12 0.00097 8-13 0.00141 8-14 0.00029 8-15 0.00009 8-16 0.00002 + 9- 9 0.00000 9-10 0.00008 9-11 0.00301 9-12 0.00095 9-13 0.00010 9-14 0.00004 9-15 0.00040 9-16 0.00016 + 10- 9 0.00008 10-10 0.00000 10-11 0.00095 10-12 0.00301 10-13 0.00004 10-14 0.00010 10-15 0.00016 10-16 0.00040 + 11- 9 0.00301 11-10 0.00095 11-11 0.00000 11-12 0.00044 11-13 0.95915 11-14 0.00000 11-15 1.90133 11-16 0.00003 + 12- 9 0.00095 12-10 0.00301 12-11 0.00044 12-12 0.00000 12-13 0.00000 12-14 0.95915 12-15 0.00003 12-16 1.90133 + 13- 9 0.00010 13-10 0.00004 13-11 0.95915 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00281 13-16 0.00000 + 14- 9 0.00004 14-10 0.00010 14-11 0.00000 14-12 0.95915 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00281 + 15- 9 0.00040 15-10 0.00016 15-11 1.90133 15-12 0.00003 15-13 0.00281 15-14 0.00000 15-15 0.00000 15-16 0.00895 + 16- 9 0.00016 16-10 0.00040 16-11 0.00003 16-12 1.90133 16-13 0.00000 16-14 0.00281 16-15 0.00895 16-16 0.00000 + 17- 9 0.00273 17-10 0.00002 17-11 0.00313 17-12 0.00000 17-13 0.01161 17-14 0.00000 17-15 0.96639 17-16 0.00000 + 18- 9 0.00002 18-10 0.00273 18-11 0.00000 18-12 0.00313 18-13 0.00000 18-14 0.01161 18-15 0.00000 18-16 0.96639 + 19- 9 0.00012 19-10 0.00007 19-11 0.00283 19-12 0.00000 19-13 0.00423 19-14 0.00000 19-15 0.96924 19-16 0.00000 + 20- 9 0.00007 20-10 0.00012 20-11 0.00000 20-12 0.00283 20-13 0.00000 20-14 0.00423 20-15 0.00000 20-16 0.96924 + 1-17 0.00001 1-18 0.00446 1-19 0.00003 1-20 0.01046 + 2-17 0.00446 2-18 0.00001 2-19 0.01046 2-20 0.00003 + 3-17 0.00011 3-18 0.00015 3-19 0.00000 3-20 0.00080 + 4-17 0.00015 4-18 0.00011 4-19 0.00080 4-20 0.00000 + 5-17 0.00034 5-18 0.00002 5-19 0.00042 5-20 0.00023 + 6-17 0.00002 6-18 0.00034 6-19 0.00023 6-20 0.00042 + 7-17 0.00002 7-18 0.00002 7-19 0.00002 7-20 0.00006 + 8-17 0.00002 8-18 0.00002 8-19 0.00006 8-20 0.00002 + 9-17 0.00273 9-18 0.00002 9-19 0.00012 9-20 0.00007 + 10-17 0.00002 10-18 0.00273 10-19 0.00007 10-20 0.00012 + 11-17 0.00313 11-18 0.00000 11-19 0.00283 11-20 0.00000 + 12-17 0.00000 12-18 0.00313 12-19 0.00000 12-20 0.00283 + 13-17 0.01161 13-18 0.00000 13-19 0.00423 13-20 0.00000 + 14-17 0.00000 14-18 0.01161 14-19 0.00000 14-20 0.00423 + 15-17 0.96639 15-18 0.00000 15-19 0.96924 15-20 0.00000 + 16-17 0.00000 16-18 0.96639 16-19 0.00000 16-20 0.96924 + 17-17 0.00000 17-18 0.00000 17-19 0.00520 17-20 0.00000 + 18-17 0.00000 18-18 0.00000 18-19 0.00000 18-20 0.00520 + 19-17 0.00520 19-18 0.00000 19-19 0.00000 19-20 0.00000 + 20-17 0.00000 20-18 0.00520 20-19 0.00000 20-20 0.00000 + + Large bond indices + ------------------ + 1 C - 3 C 1.36307 + 1 C - 6 C 1.36519 + 1 C - 12 C 1.06640 + 2 C - 4 C 1.36307 + 2 C - 5 C 1.36519 + 2 C - 11 C 1.06640 + 3 C - 5 C 1.46517 + 3 C - 7 H 0.96133 + 4 C - 6 C 1.46517 + 4 C - 8 H 0.96133 + 5 C - 6 C 0.10218 + 5 C - 9 H 0.95945 + 6 C - 10 H 0.95945 + 11 C - 13 H 0.95915 + 11 C - 15 C 1.90133 + 12 C - 14 H 0.95915 + 12 C - 16 C 1.90133 + 15 C - 17 H 0.96639 + 15 C - 19 H 0.96924 + 16 C - 18 H 0.96639 + 16 C - 20 H 0.96924 + + Free electrons Valency + Number of Sum of + Bond indices - Bond indices + Valency Free electrons Bond indices =Mulliken charge = Net spin population + 1 C 3.97306 2.03135 3.97306 6.00441 0.00000 + 2 C 3.97306 2.03135 3.97306 6.00441 0.00000 + 3 C 3.96923 2.10747 3.96923 6.07670 -0.00000 + 4 C 3.96923 2.10747 3.96923 6.07670 -0.00000 + 5 C 3.97007 2.10706 3.97007 6.07713 0.00000 + 6 C 3.97007 2.10706 3.97007 6.07713 -0.00000 + 7 H 0.99392 -0.07191 0.99392 0.92201 -0.00000 + 8 H 0.99392 -0.07191 0.99392 0.92201 -0.00000 + 9 H 0.99371 -0.07303 0.99371 0.92068 -0.00000 + 10 H 0.99371 -0.07303 0.99371 0.92068 0.00000 + 11 C 3.96810 2.10823 3.96810 6.07634 0.00000 + 12 C 3.96810 2.10823 3.96810 6.07634 0.00000 + 13 H 0.99412 -0.07081 0.99412 0.92331 0.00000 + 14 H 0.99412 -0.07081 0.99412 0.92331 -0.00000 + 15 C 3.96478 2.19006 3.96478 6.15483 -0.00000 + 16 C 3.96478 2.19006 3.96478 6.15483 -0.00000 + 17 H 0.99421 -0.07032 0.99421 0.92389 -0.00000 + 18 H 0.99421 -0.07032 0.99421 0.92389 -0.00000 + 19 H 0.99371 -0.07301 0.99371 0.92070 -0.00000 + 20 H 0.99371 -0.07301 0.99371 0.92070 -0.00000 + + Task times cpu: 5.4s wall: 5.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 684 684 4.84e+04 1675 3.97e+04 42 0 2444 +number of processes/call -2.54e+12 3.52e+13 4.58e+11 0.00e+00 0.00e+00 +bytes total: 1.34e+07 2.46e+06 6.83e+06 2.00e+02 0.00e+00 1.96e+04 +bytes remote: 9.26e+06 1.09e+06 4.93e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 288736 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 57 + current total bytes 0 0 + maximum total bytes 16151016 22516392 + maximum total K-bytes 16152 22517 + maximum total M-bytes 17 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 5.4s wall: 5.8s diff --git a/data/NWChem/basicNWChem7.0/dvb_td.nw b/data/NWChem/basicNWChem7.0/dvb_td.in similarity index 98% rename from data/NWChem/basicNWChem7.0/dvb_td.nw rename to data/NWChem/basicNWChem7.0/dvb_td.in index 319e3a5e1..f0b046a5c 100644 --- a/data/NWChem/basicNWChem7.0/dvb_td.nw +++ b/data/NWChem/basicNWChem7.0/dvb_td.in @@ -35,6 +35,7 @@ property quadrupole octupole end +memory total 4 gb DFT xc B3LYP grid fine diff --git a/data/NWChem/basicNWChem7.0/dvb_td.out b/data/NWChem/basicNWChem7.0/dvb_td.out index 7632c46d0..a0c308f25 100644 --- a/data/NWChem/basicNWChem7.0/dvb_td.out +++ b/data/NWChem/basicNWChem7.0/dvb_td.out @@ -1,4 +1,4 @@ - argument 1 = dvb_td.nw + argument 1 = dvb_td.in @@ -38,7 +38,7 @@ hostname = smp-n17.sam.pitt.edu program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem - date = Sun Aug 8 13:10:14 2021 + date = Tue Sep 20 18:25:19 2022 compiled = Wed_May_13_13:33:26_2020 source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 @@ -46,7 +46,7 @@ nwchem revision = N/A ga revision = 5.7.1 use scalapack = F - input = dvb_td.nw + input = dvb_td.in prefix = dvb. data base = ./dvb.db status = startup @@ -58,10 +58,10 @@ Memory information ------------------ - heap = 13107196 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428797 doubles = 400.0 Mbytes + heap = 134217722 doubles = 1024.0 Mbytes + stack = 134217727 doubles = 1024.0 Mbytes + global = 268435456 doubles = 2048.0 Mbytes (distinct from heap & stack) + total = 536870905 doubles = 4096.0 Mbytes verify = yes hardfail = no @@ -524,84 +524,77 @@ Grid_pts file = ./dvb.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 70 Max. recs in file = 2708490 + Max. records in memory = 70 Max. recs in file = 2708430 - Grid integrated density: 69.999985662047 + Grid integrated density: 69.999985729485 Requested integration accuracy: 0.10E-06 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.24 12243468 - Stack Space remaining (MW): 13.11 13106284 + Heap Space remaining (MW): 133.35 133353994 + Stack Space remaining (MW): 134.22 134216812 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -382.2544158113 -8.28D+02 1.42D-02 3.78D-01 1.6 - Grid integrated density: 69.999985483763 + d= 0,ls=0.0,diis 1 -382.2544158242 -8.28D+02 1.42D-02 3.78D-01 1.6 + Grid integrated density: 69.999985541775 Requested integration accuracy: 0.10E-06 - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -382.3017143269 -4.73D-02 6.99D-03 3.82D-02 2.4 - Grid integrated density: 69.999985779548 + d= 0,ls=0.0,diis 2 -382.3017143574 -4.73D-02 6.99D-03 3.82D-02 2.4 + Grid integrated density: 69.999985779130 Requested integration accuracy: 0.10E-06 - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 3 -382.2954321328 6.28D-03 4.21D-03 7.96D-02 3.4 - Grid integrated density: 69.999985850857 + d= 0,ls=0.0,diis 3 -382.2954321282 6.28D-03 4.21D-03 7.96D-02 3.4 + Grid integrated density: 69.999985850458 Requested integration accuracy: 0.10E-06 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -382.3080978125 -1.27D-02 5.18D-04 8.80D-04 4.4 - Grid integrated density: 69.999985853216 + d= 0,ls=0.0,diis 4 -382.3080978121 -1.27D-02 5.18D-04 8.80D-04 4.4 + Grid integrated density: 69.999985852820 Requested integration accuracy: 0.10E-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 5 -382.3082341550 -1.36D-04 1.18D-04 4.46D-05 5.4 - Grid integrated density: 69.999985849749 + d= 0,ls=0.0,diis 5 -382.3082341548 -1.36D-04 1.18D-04 4.46D-05 5.4 + Grid integrated density: 69.999985849353 Requested integration accuracy: 0.10E-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging Resetting Diis - d= 0,ls=0.0,diis 6 -382.3082402928 -6.14D-06 3.19D-05 3.09D-06 6.4 - Grid integrated density: 69.999985850170 + d= 0,ls=0.0,diis 6 -382.3082402926 -6.14D-06 3.19D-05 3.10D-06 6.4 + Grid integrated density: 69.999985849774 Requested integration accuracy: 0.10E-06 - !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 7 -382.3082407700 -4.77D-07 1.42D-05 1.61D-07 7.3 - Grid integrated density: 69.999985850270 + d= 0,ls=0.0,diis 7 -382.3082407698 -4.77D-07 1.42D-05 1.61D-07 7.4 + Grid integrated density: 69.999985849875 Requested integration accuracy: 0.10E-06 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 8 -382.3082407674 2.58D-09 7.55D-06 1.77D-07 8.3 + d= 0,ls=0.0,diis 8 -382.3082407672 2.57D-09 7.55D-06 1.77D-07 8.3 - Total DFT energy = -382.308240767378 - One electron energy = -1400.645116377057 - Coulomb energy = 630.242756469571 - Exchange-Corr. energy = -57.842893027338 + Total DFT energy = -382.308240767193 + One electron energy = -1400.645116307314 + Coulomb energy = 630.242756399751 + Exchange-Corr. energy = -57.842893027076 Nuclear repulsion energy = 445.937012167446 - Numeric. integr. density = 69.999985850270 + Numeric. integr. density = 69.999985849875 Total iterative time = 8.1s @@ -622,7 +615,7 @@ ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.002024D+01 Symmetry=bu - MO Center= -9.8D-10, -5.8D-09, -8.7D-16, r^2= 2.1D+00 + MO Center= 1.4D-17, -1.1D-16, 7.6D-35, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.699304 1 C s 6 -0.699304 2 C s @@ -630,7 +623,7 @@ 35 0.026964 11 C s 40 -0.026964 12 C s Vector 2 Occ=2.000000D+00 E=-1.002019D+01 Symmetry=ag - MO Center= 9.8D-10, 5.8D-09, 1.1D-24, r^2= 2.1D+00 + MO Center= 1.6D-17, -3.3D-17, -1.3D-32, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.699301 1 C s 6 0.699301 2 C s @@ -638,7 +631,7 @@ 35 -0.027327 11 C s 40 -0.027327 12 C s Vector 3 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=bu - MO Center= -4.2D-19, 5.4D-17, -3.5D-32, r^2= 8.6D+00 + MO Center= 1.1D-16, 4.6D-16, -1.7D-32, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.699780 11 C s 40 -0.699780 12 C s @@ -646,7 +639,7 @@ 1 -0.027417 1 C s 6 0.027417 2 C s Vector 4 Occ=2.000000D+00 E=-1.000793D+01 Symmetry=ag - MO Center= -9.0D-14, -4.5D-13, -2.2D-28, r^2= 8.6D+00 + MO Center= -2.1D-17, -3.6D-16, 2.5D-32, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.699695 11 C s 40 0.699695 12 C s @@ -654,7 +647,7 @@ 1 0.027650 1 C s 6 0.027650 2 C s Vector 5 Occ=2.000000D+00 E=-1.000689D+01 Symmetry=ag - MO Center= -2.2D-12, 2.1D-13, -5.2D-27, r^2= 2.0D+00 + MO Center= -1.0D-17, 2.0D-17, 6.6D-32, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.546480 5 C s 26 0.546480 6 C s @@ -662,45 +655,45 @@ 22 0.028154 5 C s 27 0.028154 6 C s Vector 6 Occ=2.000000D+00 E=-1.000688D+01 Symmetry=bu - MO Center= -1.1D-16, -5.0D-17, 2.2D-32, r^2= 2.0D+00 + MO Center= -7.0D-17, 1.8D-17, 6.0D-32, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.555962 5 C s 26 -0.555962 6 C s + 21 0.555963 5 C s 26 -0.555963 6 C s 11 -0.424211 3 C s 16 0.424211 4 C s 1 -0.028679 1 C s 6 0.028679 2 C s 22 0.028654 5 C s 27 -0.028654 6 C s Vector 7 Occ=2.000000D+00 E=-1.000624D+01 Symmetry=bu - MO Center= -2.2D-08, 6.3D-10, -5.4D-15, r^2= 2.0D+00 + MO Center= 1.5D-09, -4.4D-11, -6.9D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.556934 3 C s 16 -0.556934 4 C s 21 0.425522 5 C s 26 -0.425522 6 C s Vector 8 Occ=2.000000D+00 E=-1.000609D+01 Symmetry=ag - MO Center= 2.2D-08, -6.3D-10, -3.4D-15, r^2= 2.0D+00 + MO Center= -1.5D-09, 4.4D-11, -4.8D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.546590 3 C s 16 0.546590 4 C s - 21 0.437662 5 C s 26 0.437662 6 C s + 21 0.437661 5 C s 26 0.437661 6 C s 1 0.029445 1 C s 6 0.029445 2 C s Vector 9 Occ=2.000000D+00 E=-9.992164D+00 Symmetry=bu - MO Center= 3.1D-15, -3.5D-14, -1.8D-27, r^2= 1.5D+01 + MO Center= 4.4D-15, -5.2D-14, -5.5D-27, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.700479 15 C s 52 -0.700479 16 C s 48 0.030860 15 C s 53 -0.030860 16 C s Vector 10 Occ=2.000000D+00 E=-9.992164D+00 Symmetry=ag - MO Center= -1.8D-15, -2.4D-15, 1.6D-28, r^2= 1.5D+01 + MO Center= 2.0D-15, 7.9D-16, -3.3D-28, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.700478 15 C s 52 0.700478 16 C s 48 0.030860 15 C s 53 0.030860 16 C s Vector 11 Occ=2.000000D+00 E=-8.094663D-01 Symmetry=ag - MO Center= -1.4D-09, -7.4D-11, -7.4D-10, r^2= 3.0D+00 + MO Center= -1.0D-09, -2.6D-09, -6.5D-10, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.274703 1 C s 7 0.274703 2 C s @@ -710,7 +703,7 @@ 1 -0.107859 1 C s 6 -0.107859 2 C s Vector 12 Occ=2.000000D+00 E=-7.539346D-01 Symmetry=bu - MO Center= 7.0D-11, 6.1D-10, -2.4D-20, r^2= 7.8D+00 + MO Center= 3.6D-10, 3.1D-09, 5.0D-12, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.297168 11 C s 41 0.297168 12 C s @@ -720,7 +713,7 @@ 22 -0.112556 5 C s 27 0.112556 6 C s Vector 13 Occ=2.000000D+00 E=-7.178615D-01 Symmetry=ag - MO Center= 8.8D-11, 4.7D-11, 1.1D-11, r^2= 1.1D+01 + MO Center= 7.1D-11, -2.2D-10, 1.1D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.314817 11 C s 41 0.314817 12 C s @@ -730,7 +723,7 @@ 47 -0.117464 15 C s 52 -0.117464 16 C s Vector 14 Occ=2.000000D+00 E=-6.999225D-01 Symmetry=bu - MO Center= 1.2D-09, -2.3D-10, 7.2D-13, r^2= 3.2D+00 + MO Center= 5.1D-10, -1.4D-10, 6.8D-13, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.357134 3 C s 17 -0.357134 4 C s @@ -740,7 +733,7 @@ 21 -0.120093 5 C s 26 0.120093 6 C s Vector 15 Occ=2.000000D+00 E=-6.673151D-01 Symmetry=bu - MO Center= -2.7D-09, -2.5D-09, -7.7D-10, r^2= 9.1D+00 + MO Center= -2.4D-09, -5.7D-10, -6.3D-10, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.299507 15 C s 53 -0.299507 16 C s @@ -750,7 +743,7 @@ 38 -0.129054 11 C py 43 -0.129054 12 C py Vector 16 Occ=2.000000D+00 E=-5.885092D-01 Symmetry=ag - MO Center= 9.3D-10, 2.6D-08, -4.6D-10, r^2= 8.4D+00 + MO Center= -3.5D-10, 1.4D-08, -4.8D-10, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.241408 15 C s 53 0.241408 16 C s @@ -760,7 +753,7 @@ 36 -0.159613 11 C s 41 -0.159613 12 C s Vector 17 Occ=2.000000D+00 E=-5.591515D-01 Symmetry=ag - MO Center= 1.3D-09, -3.2D-09, -2.5D-12, r^2= 5.1D+00 + MO Center= -2.3D-09, -1.4D-08, -2.5D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.326033 3 C s 17 0.326033 4 C s @@ -770,7 +763,7 @@ 31 0.169234 7 H s 32 0.169234 8 H s Vector 18 Occ=2.000000D+00 E=-5.314211D-01 Symmetry=bu - MO Center= 6.0D-10, -2.1D-08, 2.8D-19, r^2= 1.2D+01 + MO Center= 3.8D-09, -4.4D-09, 9.6D-19, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.302767 11 C s 41 -0.302767 12 C s @@ -780,7 +773,7 @@ 12 0.154466 3 C s 17 -0.154466 4 C s Vector 19 Occ=2.000000D+00 E=-5.099374D-01 Symmetry=ag - MO Center= 1.1D-10, -1.8D-10, 2.5D-12, r^2= 7.5D+00 + MO Center= -4.9D-11, 5.5D-12, 3.1D-12, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.201895 5 C px 28 -0.201895 6 C px @@ -790,7 +783,7 @@ 22 0.166022 5 C s 27 0.166022 6 C s Vector 20 Occ=2.000000D+00 E=-4.575995D-01 Symmetry=ag - MO Center= 3.1D-09, 1.6D-09, 1.6D-12, r^2= 9.5D+00 + MO Center= 4.8D-10, 7.2D-10, -8.6D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.212730 15 C px 54 -0.212730 16 C px @@ -800,7 +793,7 @@ 14 0.141384 3 C py 19 -0.141384 4 C py Vector 21 Occ=2.000000D+00 E=-4.391975D-01 Symmetry=bu - MO Center= 6.6D-10, -3.7D-09, 4.5D-20, r^2= 1.0D+01 + MO Center= 2.2D-09, 3.1D-09, -8.5D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.219233 11 C px 42 0.219233 12 C px @@ -810,7 +803,7 @@ 45 -0.155496 13 H s 46 0.155496 14 H s Vector 22 Occ=2.000000D+00 E=-4.110180D-01 Symmetry=bu - MO Center= -1.4D-10, -6.4D-11, -1.3D-12, r^2= 6.8D+00 + MO Center= -1.3D-09, 2.4D-10, -1.2D-12, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.235308 1 C s 7 -0.235308 2 C s @@ -820,7 +813,7 @@ 24 -0.177973 5 C py 29 -0.177973 6 C py Vector 23 Occ=2.000000D+00 E=-3.976932D-01 Symmetry=bu - MO Center= -1.4D-09, 2.3D-09, -5.4D-13, r^2= 8.7D+00 + MO Center= -3.3D-10, -5.7D-11, -4.0D-21, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.251236 5 C px 28 0.251236 6 C px @@ -830,7 +823,7 @@ 38 0.181486 11 C py 43 0.181486 12 C py Vector 24 Occ=2.000000D+00 E=-3.959386D-01 Symmetry=ag - MO Center= 2.8D-10, 6.7D-10, -8.1D-21, r^2= 1.5D+01 + MO Center= 1.4D-10, 5.1D-10, 3.9D-22, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.338998 15 C py 55 -0.338998 16 C py @@ -840,7 +833,7 @@ 24 0.136713 5 C py 29 -0.136713 6 C py Vector 25 Occ=2.000000D+00 E=-3.744295D-01 Symmetry=bu - MO Center= -2.3D-09, -1.0D-09, 2.5D-20, r^2= 4.4D+00 + MO Center= 4.5D-10, 5.0D-10, -4.0D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.307586 3 C px 18 0.307586 4 C px @@ -850,7 +843,7 @@ 23 0.188064 5 C px 28 0.188064 6 C px Vector 26 Occ=2.000000D+00 E=-3.509365D-01 Symmetry=bu - MO Center= -8.7D-10, 6.8D-10, 5.6D-13, r^2= 9.0D+00 + MO Center= 2.2D-10, -3.3D-11, 5.0D-13, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 -0.245677 15 C py 55 -0.245677 16 C py @@ -860,7 +853,7 @@ 38 0.187744 11 C py 43 0.187744 12 C py Vector 27 Occ=2.000000D+00 E=-3.470152D-01 Symmetry=ag - MO Center= -6.5D-11, 2.2D-11, -2.3D-22, r^2= 1.2D+01 + MO Center= -3.0D-10, -4.3D-10, 1.4D-12, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.295189 15 C px 54 -0.295189 16 C px @@ -870,7 +863,7 @@ 31 -0.156471 7 H s 32 -0.156471 8 H s Vector 28 Occ=2.000000D+00 E=-3.244703D-01 Symmetry=au - MO Center= -6.6D-12, -7.1D-13, 8.4D-10, r^2= 3.6D+00 + MO Center= -1.4D-10, -1.9D-09, 9.7D-10, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.337608 1 C pz 10 0.337608 2 C pz @@ -880,7 +873,7 @@ 51 0.092442 15 C pz 56 0.092442 16 C pz Vector 29 Occ=2.000000D+00 E=-3.110643D-01 Symmetry=bu - MO Center= 3.6D-10, 5.0D-11, -1.7D-20, r^2= 1.2D+01 + MO Center= -1.3D-09, 2.4D-08, -4.7D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.259101 13 H s 46 -0.259101 14 H s @@ -890,7 +883,7 @@ 59 -0.212335 19 H s 60 0.212335 20 H s Vector 30 Occ=2.000000D+00 E=-2.929832D-01 Symmetry=ag - MO Center= 3.2D-10, 1.4D-09, -3.5D-11, r^2= 6.1D+00 + MO Center= -9.4D-11, -1.5D-09, -8.6D-11, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 -0.278184 3 C py 19 0.278184 4 C py @@ -900,7 +893,7 @@ 24 0.234450 5 C py 29 -0.234450 6 C py Vector 31 Occ=2.000000D+00 E=-2.874967D-01 Symmetry=ag - MO Center= -7.9D-11, -5.7D-10, 2.7D-11, r^2= 6.2D+00 + MO Center= 1.2D-09, -2.2D-08, -3.9D-11, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.295853 1 C px 8 -0.295853 2 C px @@ -910,7 +903,7 @@ 45 -0.182740 13 H s 46 -0.182740 14 H s Vector 32 Occ=2.000000D+00 E=-2.634558D-01 Symmetry=bg - MO Center= 1.2D-13, -5.6D-12, 3.1D-12, r^2= 7.8D+00 + MO Center= 2.9D-10, 3.7D-09, 2.4D-10, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.376480 11 C pz 44 0.376480 12 C pz @@ -920,7 +913,7 @@ 25 -0.132107 5 C pz 30 0.132107 6 C pz Vector 33 Occ=2.000000D+00 E=-2.123364D-01 Symmetry=au - MO Center= -3.1D-12, -1.5D-11, -1.2D-11, r^2= 1.1D+01 + MO Center= -1.7D-11, -2.1D-09, 2.3D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.417961 15 C pz 56 0.417961 16 C pz @@ -929,14 +922,14 @@ 25 -0.176633 5 C pz 30 -0.176633 6 C pz Vector 34 Occ=2.000000D+00 E=-1.951683D-01 Symmetry=bg - MO Center= -1.5D-10, 8.0D-11, 5.0D-11, r^2= 2.7D+00 + MO Center= -2.0D-10, -2.2D-10, 8.3D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.463626 3 C pz 20 -0.463626 4 C pz 25 0.457537 5 C pz 30 -0.457537 6 C pz Vector 35 Occ=2.000000D+00 E=-1.529966D-01 Symmetry=bg - MO Center= -9.8D-13, 1.8D-11, 7.2D-10, r^2= 8.1D+00 + MO Center= 1.2D-10, 3.4D-10, 1.9D-10, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.397372 15 C pz 56 -0.397372 16 C pz @@ -946,7 +939,7 @@ 15 0.215068 3 C pz 20 -0.215068 4 C pz Vector 36 Occ=0.000000D+00 E= 3.750915D-02 Symmetry=au - MO Center= 1.5D-10, -2.2D-09, -6.0D-10, r^2= 8.0D+00 + MO Center= -4.0D-11, 4.4D-11, 7.4D-10, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -0.449614 15 C pz 56 -0.449614 16 C pz @@ -956,7 +949,7 @@ 15 -0.232265 3 C pz 20 -0.232265 4 C pz Vector 37 Occ=0.000000D+00 E= 9.011731D-02 Symmetry=au - MO Center= -1.7D-09, 1.2D-10, 9.0D-11, r^2= 2.7D+00 + MO Center= -6.9D-11, 2.6D-10, -4.0D-11, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.582692 3 C pz 20 0.582692 4 C pz @@ -964,7 +957,7 @@ 5 -0.031922 1 C pz 10 -0.031922 2 C pz Vector 38 Occ=0.000000D+00 E= 1.107279D-01 Symmetry=bg - MO Center= 1.3D-09, 2.1D-09, 1.0D-11, r^2= 1.1D+01 + MO Center= 5.2D-11, -4.3D-11, -1.1D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.522167 11 C pz 44 -0.522167 12 C pz @@ -973,7 +966,7 @@ 25 -0.232246 5 C pz 30 0.232246 6 C pz Vector 39 Occ=0.000000D+00 E= 1.822016D-01 Symmetry=au - MO Center= 2.9D-11, 6.2D-12, -4.6D-11, r^2= 7.9D+00 + MO Center= 1.1D-11, -2.6D-12, -3.3D-11, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.529134 11 C pz 44 -0.529134 12 C pz @@ -983,7 +976,7 @@ 15 -0.166739 3 C pz 20 -0.166739 4 C pz Vector 40 Occ=0.000000D+00 E= 2.723015D-01 Symmetry=bg - MO Center= 3.1D-10, -3.5D-11, -3.1D-12, r^2= 3.8D+00 + MO Center= -1.1D-11, 5.3D-12, -8.8D-10, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.543477 1 C pz 10 -0.543477 2 C pz @@ -993,7 +986,7 @@ 51 -0.156154 15 C pz 56 0.156154 16 C pz Vector 41 Occ=0.000000D+00 E= 3.324841D-01 Symmetry=ag - MO Center= 1.6D-10, 1.3D-10, 1.9D-10, r^2= 8.8D+00 + MO Center= -6.0D-10, -7.6D-10, -2.1D-10, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -0.423792 9 H s 34 -0.423792 10 H s @@ -1003,7 +996,7 @@ 38 -0.338104 11 C py 43 0.338104 12 C py Vector 42 Occ=0.000000D+00 E= 3.406448D-01 Symmetry=bu - MO Center= -5.0D-10, -3.4D-10, 2.8D-12, r^2= 1.0D+01 + MO Center= 6.1D-10, 6.7D-12, -5.6D-10, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.433824 13 H s 46 -0.433824 14 H s @@ -1013,7 +1006,7 @@ 57 -0.323132 17 H s 58 0.323132 18 H s Vector 43 Occ=0.000000D+00 E= 3.795213D-01 Symmetry=bu - MO Center= -3.2D-10, 5.0D-10, -3.8D-11, r^2= 7.8D+00 + MO Center= 8.3D-11, -1.7D-10, -1.1D-10, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.546135 11 C s 41 -0.546135 12 C s @@ -1023,7 +1016,7 @@ 2 0.338399 1 C s 7 -0.338399 2 C s Vector 44 Occ=0.000000D+00 E= 3.812886D-01 Symmetry=ag - MO Center= -3.7D-10, 7.8D-10, 7.1D-10, r^2= 1.2D+01 + MO Center= -1.4D-10, 1.3D-09, -4.8D-11, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.579606 13 H s 46 0.579606 14 H s @@ -1033,7 +1026,7 @@ 37 0.338368 11 C px 42 -0.338368 12 C px Vector 45 Occ=0.000000D+00 E= 4.103439D-01 Symmetry=ag - MO Center= 1.5D-11, -5.1D-11, 2.7D-10, r^2= 1.1D+01 + MO Center= -8.7D-09, 2.5D-08, -2.1D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.647345 15 C s 53 0.647345 16 C s @@ -1043,7 +1036,7 @@ 59 -0.320784 19 H s 60 -0.320784 20 H s Vector 46 Occ=0.000000D+00 E= 4.112335D-01 Symmetry=bu - MO Center= 4.3D-10, -3.8D-10, -7.2D-11, r^2= 1.1D+01 + MO Center= 8.8D-09, -2.5D-08, -1.7D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.613161 5 C s 27 -0.613161 6 C s @@ -1053,7 +1046,7 @@ 12 -0.440648 3 C s 17 0.440648 4 C s Vector 47 Occ=0.000000D+00 E= 4.258029D-01 Symmetry=bu - MO Center= -7.1D-10, -1.0D-09, -1.1D-10, r^2= 9.2D+00 + MO Center= -6.1D-10, -7.0D-10, -8.7D-11, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.603123 7 H s 32 -0.603123 8 H s @@ -1063,17 +1056,17 @@ 59 0.337686 19 H s 60 -0.337686 20 H s Vector 48 Occ=0.000000D+00 E= 4.393602D-01 Symmetry=ag - MO Center= 1.9D-10, 3.9D-10, 4.3D-10, r^2= 7.5D+00 + MO Center= -1.3D-10, -3.7D-12, -3.9D-11, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.782293 1 C s 7 0.782293 2 C s 36 -0.556781 11 C s 41 -0.556781 12 C s 12 -0.499630 3 C s 17 -0.499630 4 C s - 22 -0.411591 5 C s 27 -0.411591 6 C s + 22 -0.411590 5 C s 27 -0.411590 6 C s 48 0.409908 15 C s 53 0.409908 16 C s Vector 49 Occ=0.000000D+00 E= 4.537204D-01 Symmetry=bu - MO Center= 7.5D-10, -7.6D-10, 1.7D-11, r^2= 1.2D+01 + MO Center= 6.0D-10, -3.0D-10, 7.2D-10, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.706729 15 C s 53 -0.706729 16 C s @@ -1083,7 +1076,7 @@ 22 -0.407156 5 C s 27 0.407156 6 C s Vector 50 Occ=0.000000D+00 E= 4.783349D-01 Symmetry=ag - MO Center= 8.3D-11, 2.3D-10, -1.1D-09, r^2= 1.1D+01 + MO Center= 2.7D-10, 1.8D-10, 2.5D-10, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.706236 3 C s 17 0.706236 4 C s @@ -1093,7 +1086,7 @@ 50 -0.382611 15 C py 55 0.382611 16 C py Vector 51 Occ=0.000000D+00 E= 5.255624D-01 Symmetry=ag - MO Center= -5.9D-10, 1.0D-08, 7.9D-11, r^2= 6.5D+00 + MO Center= -6.0D-11, 3.4D-10, -6.7D-11, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.601873 1 C py 9 -0.601873 2 C py @@ -1103,7 +1096,7 @@ 49 -0.342028 15 C px 54 0.342028 16 C px Vector 52 Occ=0.000000D+00 E= 5.463497D-01 Symmetry=bu - MO Center= 8.5D-10, -7.3D-09, 3.1D-10, r^2= 7.7D+00 + MO Center= -1.4D-10, 1.3D-10, 7.6D-10, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.647791 3 C s 17 -0.647791 4 C s @@ -1113,7 +1106,7 @@ 59 0.356012 19 H s 60 -0.356012 20 H s Vector 53 Occ=0.000000D+00 E= 5.764358D-01 Symmetry=ag - MO Center= 1.9D-10, -1.9D-11, -4.5D-12, r^2= 5.4D+00 + MO Center= 9.4D-11, -8.2D-11, 3.4D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.537122 3 C px 18 -0.537122 4 C px @@ -1123,7 +1116,7 @@ 24 0.400192 5 C py 29 -0.400192 6 C py Vector 54 Occ=0.000000D+00 E= 5.984386D-01 Symmetry=bu - MO Center= 1.8D-11, 6.0D-11, -1.9D-11, r^2= 4.8D+00 + MO Center= 2.9D-10, -3.5D-10, 2.7D-10, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.723027 3 C py 19 0.723027 4 C py @@ -1133,7 +1126,7 @@ 24 0.394225 5 C py 29 0.394225 6 C py Vector 55 Occ=0.000000D+00 E= 6.248977D-01 Symmetry=bu - MO Center= -4.4D-10, -4.2D-09, -1.1D-10, r^2= 1.1D+01 + MO Center= -4.7D-11, -8.8D-11, -5.8D-11, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.608531 1 C s 7 -0.608531 2 C s @@ -1143,7 +1136,7 @@ 57 0.363287 17 H s 58 -0.363287 18 H s Vector 56 Occ=0.000000D+00 E= 6.398348D-01 Symmetry=ag - MO Center= -1.9D-10, 7.0D-11, 2.9D-10, r^2= 9.4D+00 + MO Center= -2.2D-10, 5.2D-11, -1.2D-11, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.549269 11 C px 42 -0.549269 12 C px @@ -1153,7 +1146,7 @@ 59 -0.330753 19 H s 60 -0.330753 20 H s Vector 57 Occ=0.000000D+00 E= 6.828364D-01 Symmetry=ag - MO Center= 1.5D-12, -2.5D-10, 5.7D-11, r^2= 9.3D+00 + MO Center= -6.1D-11, -3.8D-10, -1.1D-11, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.663091 11 C py 43 -0.663091 12 C py @@ -1163,7 +1156,7 @@ 4 -0.381675 1 C py 9 0.381675 2 C py Vector 58 Occ=0.000000D+00 E= 7.173582D-01 Symmetry=bu - MO Center= 1.0D-10, 6.9D-10, 1.1D-11, r^2= 9.6D+00 + MO Center= -2.2D-11, 2.7D-10, 1.2D-10, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.608018 11 C px 42 0.608018 12 C px @@ -1173,7 +1166,7 @@ 41 -0.466541 12 C s 43 -0.464879 12 C py Vector 59 Occ=0.000000D+00 E= 7.790413D-01 Symmetry=ag - MO Center= -2.5D-11, -1.4D-10, -8.9D-12, r^2= 5.4D+00 + MO Center= 1.8D-11, 1.0D-09, -2.8D-11, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.702431 1 C px 8 -0.702431 2 C px @@ -1183,7 +1176,7 @@ 24 -0.411035 5 C py 29 0.411035 6 C py Vector 60 Occ=0.000000D+00 E= 7.942613D-01 Symmetry=bu - MO Center= 2.1D-10, 4.0D-10, 3.9D-12, r^2= 3.4D+00 + MO Center= 8.7D-11, -9.5D-10, 1.6D-10, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657696 1 C py 9 0.657696 2 C py @@ -1211,11 +1204,11 @@ 0 0 0 0 -0.000000 -35.000000 -35.000000 70.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2 2 0 0 -37.347178 -141.071525 -141.071525 244.795872 - 2 1 1 0 0.066532 2.848779 2.848779 -5.631027 + 2 1 1 0 0.066531 2.848779 2.848779 -5.631027 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -37.714771 -767.339035 -767.339035 1496.963300 2 0 1 1 0.000000 0.000000 0.000000 0.000000 @@ -1270,8 +1263,8 @@ Memory Information ------------------ - Available GA space size is 104854000 doubles - Available MA space size is 26211076 doubles + Available GA space size is 1073738224 doubles + Available MA space size is 268432132 doubles Length of a trial vector is 875 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 17667150 doubles @@ -1293,29 +1286,29 @@ Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- - 1 5 0 0.33E+00 0.10+100 7.7 - 2 15 0 0.17E+00 0.36E-01 15.0 - 3 25 0 0.46E-01 0.11E-01 15.5 - 4 35 0 0.27E-01 0.18E-02 15.5 - 5 45 0 0.73E-02 0.10E-02 15.5 - 6 55 3 0.95E-03 0.45E-04 15.4 - 7 59 3 0.30E-03 0.55E-06 7.6 - 8 63 5 0.89E-04 0.18E-07 7.6 + 1 5 0 0.33E+00 0.10+100 7.4 + 2 15 0 0.17E+00 0.36E-01 14.5 + 3 25 0 0.46E-01 0.11E-01 14.9 + 4 35 0 0.27E-01 0.18E-02 15.0 + 5 45 0 0.73E-02 0.10E-02 15.0 + 6 55 3 0.95E-03 0.45E-04 14.9 + 7 59 3 0.30E-03 0.55E-06 7.4 + 8 63 5 0.89E-04 0.18E-07 7.4 ---- ------ ------ --------- --------- --------- Convergence criterion met - Ground state ag -382.308240767378 a.u. + Ground state ag -382.308240767193 a.u. ---------------------------------------------------------------------------- Root 1 singlet bu 0.196071264 a.u. 5.3354 eV ---------------------------------------------------------------------------- Transition Moments X 0.13039 Y -1.10260 Z -0.00000 - Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ 0.00000 Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.1611342058 + Dipole Oscillator Strength 0.1611342389 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1611342058 + Total Oscillator Strength 0.1611342389 Occ. 32 bg --- Virt. 37 au 0.06291 X Occ. 34 bg --- Virt. 36 au 0.68291 X @@ -1327,12 +1320,12 @@ Root 2 singlet bu 0.197401493 a.u. 5.3716 eV ---------------------------------------------------------------------------- Transition Moments X 0.01643 Y -2.27751 Z 0.00000 - Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 - Transition Moments YY 0.00000 YZ -0.00000 ZZ 0.00000 - Dipole Oscillator Strength 0.6826580992 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.6826580671 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.6826580992 + Total Oscillator Strength 0.6826580671 Occ. 33 au --- Virt. 38 bg -0.05681 X Occ. 34 bg --- Virt. 36 au -0.35724 X @@ -1343,7 +1336,7 @@ ---------------------------------------------------------------------------- Root 3 singlet ag 0.228384872 a.u. 6.2147 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z -0.00000 + Transition Moments X -0.00000 Y 0.00000 Z 0.00000 Transition Moments XX 0.37780 XY 0.32829 XZ 0.00000 Transition Moments YY -2.74411 YZ 0.00000 ZZ 0.01485 Dipole Oscillator Strength 0.0000000000 @@ -1357,46 +1350,46 @@ ---------------------------------------------------------------------------- Root 4 singlet bu 0.248809285 a.u. 6.7704 eV ---------------------------------------------------------------------------- - Transition Moments X -0.95961 Y 0.41584 Z -0.00000 - Transition Moments XX 0.00000 XY 0.00000 XZ 0.00000 - Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 - Dipole Oscillator Strength 0.1814287079 + Transition Moments X 0.95961 Y -0.41584 Z 0.00000 + Transition Moments XX 0.00000 XY -0.00000 XZ -0.00000 + Transition Moments YY -0.00000 YZ -0.00000 ZZ 0.00000 + Dipole Oscillator Strength 0.1814287084 Electric Quadrupole 0.0000000000 Magnetic Dipole 0.0000000000 - Total Oscillator Strength 0.1814287079 - - Occ. 32 bg --- Virt. 37 au -0.20772 X - Occ. 34 bg --- Virt. 36 au -0.60664 X - Occ. 34 bg --- Virt. 36 au 0.07805 Y - Occ. 34 bg --- Virt. 39 au 0.16616 X - Occ. 35 bg --- Virt. 37 au 0.75018 X - Occ. 35 bg --- Virt. 37 au -0.07487 Y + Total Oscillator Strength 0.1814287084 + + Occ. 32 bg --- Virt. 37 au 0.20772 X + Occ. 34 bg --- Virt. 36 au 0.60664 X + Occ. 34 bg --- Virt. 36 au -0.07805 Y + Occ. 34 bg --- Virt. 39 au -0.16616 X + Occ. 35 bg --- Virt. 37 au -0.75018 X + Occ. 35 bg --- Virt. 37 au 0.07487 Y ---------------------------------------------------------------------------- Root 5 singlet ag 0.272216910 a.u. 7.4074 eV ---------------------------------------------------------------------------- - Transition Moments X -0.00000 Y 0.00000 Z 0.00000 - Transition Moments XX -0.68297 XY -0.78041 XZ 0.00000 - Transition Moments YY 6.45311 YZ -0.00000 ZZ 0.00806 + Transition Moments X 0.00000 Y 0.00000 Z -0.00000 + Transition Moments XX 0.68297 XY 0.78041 XZ -0.00000 + Transition Moments YY -6.45311 YZ -0.00000 ZZ -0.00806 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000017293 Magnetic Dipole 0.0000007104 Total Oscillator Strength 0.0000024397 - Occ. 32 bg --- Virt. 38 bg 0.06275 X - Occ. 33 au --- Virt. 36 au 0.22049 X - Occ. 33 au --- Virt. 37 au 0.80456 X - Occ. 34 bg --- Virt. 38 bg 0.45998 X - Occ. 35 bg --- Virt. 38 bg 0.29319 X + Occ. 32 bg --- Virt. 38 bg -0.06275 X + Occ. 33 au --- Virt. 36 au -0.22049 X + Occ. 33 au --- Virt. 37 au -0.80456 X + Occ. 34 bg --- Virt. 38 bg -0.45998 X + Occ. 35 bg --- Virt. 38 bg -0.29319 X Target root = 1 Target symmetry = none - Ground state energy = -382.308240767378 - Excitation energy = 0.196071263518 - Excited state energy = -382.112169503860 + Ground state energy = -382.308240767193 + Excitation energy = 0.196071263510 + Excited state energy = -382.112169503683 - stored tddft:energy -382.112169503860 + stored tddft:energy -382.112169503683 - Task times cpu: 102.7s wall: 108.4s + Task times cpu: 100.0s wall: 105.3s NWChem Input Module @@ -1413,10 +1406,10 @@ ------------------------------ create destroy get put acc scatter gather read&inc -calls: 986 986 1.47e+06 6.62e+04 1.23e+06 345 0 901 -number of processes/call 1.93e+12 6.28e+13 1.19e+11 0.00e+00 0.00e+00 -bytes total: 2.19e+08 3.23e+07 1.40e+08 7.20e+03 0.00e+00 7.21e+03 -bytes remote: 1.17e+08 4.51e+06 1.03e+08 0.00e+00 0.00e+00 0.00e+00 +calls: 982 982 1.46e+06 6.62e+04 1.19e+06 345 0 1030 +number of processes/call -6.02e+11 5.78e+13 1.22e+11 0.00e+00 0.00e+00 +bytes total: 2.19e+08 3.23e+07 1.38e+08 7.20e+03 0.00e+00 8.24e+03 +bytes remote: 1.17e+08 4.49e+06 1.01e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 26844720 bytes MA_summarize_allocated_blocks: starting scan ... @@ -1429,7 +1422,7 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 21 53 current total bytes 0 0 - maximum total bytes 6909816 22516392 + maximum total bytes 6909832 22516376 maximum total K-bytes 6910 22517 maximum total M-bytes 7 23 @@ -1469,22 +1462,4 @@ MA usage statistics: T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 102.7s wall: 108.5s -============================================================================ - JOB STATISTICS -============================================================================ - SubmitTime: 2021-08-08T13:10:12 - EndTime: 2021-08-08T18:10:13 - RunTime: 00:01:50 - JobId: 13644 - TRES: cpu=4,mem=50G,node=1 - Partition: kjordan - NodeList: smp-n17 - Command: /ihome/kjordan/shu8/projects/code_tests/cclib/nwchem/td/h2o.slurm - StdOut: /ihome/kjordan/shu8/projects/code_tests/cclib/nwchem/td/slurm.out -More information: - - `sacct -M invest -j 13644 -S 2021-08-08T13:10:12 -E 2021-08-08T18:10:13` - Print control: - - List of all possible fields: `sacct --helpformat` - - Add `--format=` with fields of interest -============================================================================ + Total times cpu: 100.0s wall: 105.4s diff --git a/data/NWChem/basicNWChem7.0/dvb_un_sp_ks.in b/data/NWChem/basicNWChem7.0/dvb_un_sp_ks.in new file mode 100644 index 000000000..ee68937fb --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_un_sp_ks.in @@ -0,0 +1,40 @@ + start dvb + title "Divinylbenzene in STO-3G basis set" + + geometry units angstroms + C -1.4152533224 0.2302217854 0.0000000000 + C 1.4152533224 -0.2302217854 0.0000000000 + C -0.4951331558 1.3144608674 0.0000000000 + C 0.4951331558 -1.3144608674 0.0000000000 + C 0.8894090436 1.0909493743 0.0000000000 + C -0.8894090436 -1.0909493743 0.0000000000 + H -0.8795511985 2.3437343748 0.0000000000 + H 0.8795511985 -2.3437343748 0.0000000000 + H 1.5779041557 1.9450061275 0.0000000000 + H -1.5779041557 -1.9450061275 0.0000000000 + C 2.8845844962 -0.5210893778 0.0000000000 + C -2.8845844962 0.5210893778 0.0000000000 + H 3.1403356810 -1.5919605685 0.0000000000 + H -3.1403356810 1.5919605685 0.0000000000 + C 3.8800428103 0.3822535424 0.0000000000 + C -3.8800428103 -0.3822535424 0.0000000000 + H 3.6946765858 1.4624389570 0.0000000000 + H -3.6946765858 -1.4624389570 0.0000000000 + H 4.9316453546 0.0711049543 0.0000000000 + H -4.9316453546 -0.0711049543 0.0000000000 + end + charge 1 + basis + * library sto-3g + end + dft + mult 2 + xc b3lyp + grid xfine + print "final vectors" "final vectors analysis" + end + property + mulliken + end + task dft property + diff --git a/data/NWChem/basicNWChem7.0/dvb_un_sp_ks.out b/data/NWChem/basicNWChem7.0/dvb_un_sp_ks.out new file mode 100644 index 000000000..688beaebd --- /dev/null +++ b/data/NWChem/basicNWChem7.0/dvb_un_sp_ks.out @@ -0,0 +1,3468 @@ + argument 1 = dvb_un_sp_ks.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:27:05 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = dvb_un_sp_ks.in + prefix = dvb. + data base = ./dvb.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Divinylbenzene in STO-3G basis set + ---------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2H symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.23680554 1.41416660 0.00000000 + 2 C 6.0000 -0.23680554 -1.41416660 0.00000000 + 3 C 6.0000 1.31675086 0.48901061 0.00000000 + 4 C 6.0000 -1.31675086 -0.48901061 0.00000000 + 5 C 6.0000 1.08679847 -0.89447642 0.00000000 + 6 C 6.0000 -1.08679847 0.89447642 0.00000000 + 7 H 1.0000 2.34780221 0.86863451 0.00000000 + 8 H 1.0000 -2.34780221 -0.86863451 0.00000000 + 9 H 1.0000 1.93764188 -1.58693865 0.00000000 + 10 H 1.0000 -1.93764188 1.58693865 0.00000000 + 11 C 6.0000 -0.53450789 -2.88212824 0.00000000 + 12 C 6.0000 0.53450789 2.88212824 0.00000000 + 13 H 1.0000 -1.60655769 -3.13289308 0.00000000 + 14 H 1.0000 1.60655769 3.13289308 0.00000000 + 15 C 6.0000 0.36419263 -3.88177971 0.00000000 + 16 C 6.0000 -0.36419263 3.88177971 0.00000000 + 17 H 1.0000 1.44522900 -3.70144241 0.00000000 + 18 H 1.0000 -1.44522900 3.70144241 0.00000000 + 19 H 1.0000 0.04815351 -4.93192286 0.00000000 + 20 H 1.0000 -0.04815351 4.93192286 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 445.9370121674 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2h + Group number 21 + Group order 4 + No. of unique centers 10 + + Symmetry unique atoms + + 1 3 5 7 9 11 13 15 17 19 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 3 1.42204 + 2 Stretch 1 6 1.42197 + 3 Stretch 1 12 1.49784 + 4 Stretch 2 4 1.42204 + 5 Stretch 2 5 1.42197 + 6 Stretch 2 11 1.49784 + 7 Stretch 3 5 1.40247 + 8 Stretch 3 7 1.09872 + 9 Stretch 4 6 1.40247 + 10 Stretch 4 8 1.09872 + 11 Stretch 5 9 1.09701 + 12 Stretch 6 10 1.09701 + 13 Stretch 11 13 1.10099 + 14 Stretch 11 15 1.34423 + 15 Stretch 12 14 1.10099 + 16 Stretch 12 16 1.34423 + 17 Stretch 15 17 1.09597 + 18 Stretch 15 19 1.09667 + 19 Stretch 16 18 1.09597 + 20 Stretch 16 20 1.09667 + 21 Bend 1 3 5 121.14867 + 22 Bend 1 3 7 119.20109 + 23 Bend 1 6 4 120.87358 + 24 Bend 1 6 10 119.42285 + 25 Bend 1 12 14 114.62953 + 26 Bend 1 12 16 126.57992 + 27 Bend 2 4 6 121.14867 + 28 Bend 2 4 8 119.20109 + 29 Bend 2 5 3 120.87358 + 30 Bend 2 5 9 119.42285 + 31 Bend 2 11 13 114.62953 + 32 Bend 2 11 15 126.57992 + 33 Bend 3 1 6 117.97776 + 34 Bend 3 1 12 119.12155 + 35 Bend 3 5 9 119.70357 + 36 Bend 4 2 5 117.97776 + 37 Bend 4 2 11 119.12155 + 38 Bend 4 6 10 119.70357 + 39 Bend 5 2 11 122.90069 + 40 Bend 5 3 7 119.65024 + 41 Bend 6 1 12 122.90069 + 42 Bend 6 4 8 119.65024 + 43 Bend 11 15 17 122.48517 + 44 Bend 11 15 19 121.29492 + 45 Bend 12 16 18 122.48517 + 46 Bend 12 16 20 121.29492 + 47 Bend 13 11 15 118.79054 + 48 Bend 14 12 16 118.79054 + 49 Bend 17 15 19 116.21990 + 50 Bend 18 16 20 116.21990 + 51 Torsion 1 3 5 2 0.00000 + 52 Torsion 1 3 5 9 180.00000 + 53 Torsion 1 6 4 2 0.00000 + 54 Torsion 1 6 4 8 180.00000 + 55 Torsion 1 12 16 18 0.00000 + 56 Torsion 1 12 16 20 180.00000 + 57 Torsion 2 4 6 10 180.00000 + 58 Torsion 2 5 3 7 180.00000 + 59 Torsion 2 11 15 17 0.00000 + 60 Torsion 2 11 15 19 180.00000 + 61 Torsion 3 1 6 4 0.00000 + 62 Torsion 3 1 6 10 180.00000 + 63 Torsion 3 1 12 14 0.00000 + 64 Torsion 3 1 12 16 180.00000 + 65 Torsion 3 5 2 4 0.00000 + 66 Torsion 3 5 2 11 180.00000 + 67 Torsion 4 2 5 9 180.00000 + 68 Torsion 4 2 11 13 0.00000 + 69 Torsion 4 2 11 15 180.00000 + 70 Torsion 4 6 1 12 180.00000 + 71 Torsion 5 2 4 6 0.00000 + 72 Torsion 5 2 4 8 180.00000 + 73 Torsion 5 2 11 13 180.00000 + 74 Torsion 5 2 11 15 0.00000 + 75 Torsion 5 3 1 6 0.00000 + 76 Torsion 5 3 1 12 180.00000 + 77 Torsion 6 1 3 7 180.00000 + 78 Torsion 6 1 12 14 180.00000 + 79 Torsion 6 1 12 16 0.00000 + 80 Torsion 6 4 2 11 180.00000 + 81 Torsion 7 3 1 12 0.00000 + 82 Torsion 7 3 5 9 0.00000 + 83 Torsion 8 4 2 11 0.00000 + 84 Torsion 8 4 6 10 0.00000 + 85 Torsion 9 5 2 11 0.00000 + 86 Torsion 10 6 1 12 0.00000 + 87 Torsion 13 11 15 17 180.00000 + 88 Torsion 13 11 15 19 0.00000 + 89 Torsion 14 12 16 18 180.00000 + 90 Torsion 14 12 16 20 0.00000 + + + XYZ format geometry + ------------------- + 20 + geometry + C 0.23680554 1.41416660 0.00000000 + C -0.23680554 -1.41416660 0.00000000 + C 1.31675086 0.48901061 0.00000000 + C -1.31675086 -0.48901061 0.00000000 + C 1.08679847 -0.89447642 0.00000000 + C -1.08679847 0.89447642 0.00000000 + H 2.34780221 0.86863451 0.00000000 + H -2.34780221 -0.86863451 0.00000000 + H 1.93764188 -1.58693865 0.00000000 + H -1.93764188 1.58693865 0.00000000 + C -0.53450789 -2.88212824 0.00000000 + C 0.53450789 2.88212824 0.00000000 + H -1.60655769 -3.13289308 0.00000000 + H 1.60655769 3.13289308 0.00000000 + C 0.36419263 -3.88177971 0.00000000 + C -0.36419263 3.88177971 0.00000000 + H 1.44522900 -3.70144241 0.00000000 + H -1.44522900 3.70144241 0.00000000 + H 0.04815351 -4.93192286 0.00000000 + H -0.04815351 4.93192286 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 1 C | 2.68726 | 1.42204 + 4 C | 2 C | 2.68726 | 1.42204 + 5 C | 2 C | 2.68714 | 1.42197 + 5 C | 3 C | 2.65028 | 1.40247 + 6 C | 1 C | 2.68714 | 1.42197 + 6 C | 4 C | 2.65028 | 1.40247 + 7 H | 3 C | 2.07628 | 1.09872 + 8 H | 4 C | 2.07628 | 1.09872 + 9 H | 5 C | 2.07305 | 1.09701 + 10 H | 6 C | 2.07305 | 1.09701 + 11 C | 2 C | 2.83052 | 1.49784 + 12 C | 1 C | 2.83052 | 1.49784 + 13 H | 11 C | 2.08056 | 1.10099 + 14 H | 12 C | 2.08056 | 1.10099 + 15 C | 11 C | 2.54023 | 1.34423 + 16 C | 12 C | 2.54023 | 1.34423 + 17 H | 15 C | 2.07109 | 1.09597 + 18 H | 16 C | 2.07109 | 1.09597 + 19 H | 15 C | 2.07240 | 1.09667 + 20 H | 16 C | 2.07240 | 1.09667 + ------------------------------------------------------------------------------ + number of included internuclear distances: 20 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 3 C | 1 C | 6 C | 117.98 + 3 C | 1 C | 12 C | 119.12 + 6 C | 1 C | 12 C | 122.90 + 4 C | 2 C | 5 C | 117.98 + 4 C | 2 C | 11 C | 119.12 + 5 C | 2 C | 11 C | 122.90 + 1 C | 3 C | 5 C | 121.15 + 1 C | 3 C | 7 H | 119.20 + 5 C | 3 C | 7 H | 119.65 + 2 C | 4 C | 6 C | 121.15 + 2 C | 4 C | 8 H | 119.20 + 6 C | 4 C | 8 H | 119.65 + 2 C | 5 C | 3 C | 120.87 + 2 C | 5 C | 9 H | 119.42 + 3 C | 5 C | 9 H | 119.70 + 1 C | 6 C | 4 C | 120.87 + 1 C | 6 C | 10 H | 119.42 + 4 C | 6 C | 10 H | 119.70 + 2 C | 11 C | 13 H | 114.63 + 2 C | 11 C | 15 C | 126.58 + 13 H | 11 C | 15 C | 118.79 + 1 C | 12 C | 14 H | 114.63 + 1 C | 12 C | 16 C | 126.58 + 14 H | 12 C | 16 C | 118.79 + 11 C | 15 C | 17 H | 122.49 + 11 C | 15 C | 19 H | 121.29 + 17 H | 15 C | 19 H | 116.22 + 12 C | 16 C | 18 H | 122.49 + 12 C | 16 C | 20 H | 121.29 + 18 H | 16 C | 20 H | 116.22 + ------------------------------------------------------------------------------ + number of included internuclear angles: 30 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + NWChem Property Module + ---------------------- + + + Divinylbenzene in STO-3G basis set + + + NWChem DFT Module + ----------------- + + + Divinylbenzene in STO-3G basis set + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.16168370E+01 0.154329 + 1 S 1.30450960E+01 0.535328 + 1 S 3.53051220E+00 0.444635 + + 2 S 2.94124940E+00 -0.099967 + 2 S 6.83483100E-01 0.399513 + 2 S 2.22289900E-01 0.700115 + + 3 P 2.94124940E+00 0.155916 + 3 P 6.83483100E-01 0.607684 + 3 P 2.22289900E-01 0.391957 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C sto-3g 3 5 2s1p + H sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + ag 25 + au 5 + bg 5 + bu 25 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 20 + No. of electrons : 69 + Alpha electrons : 35 + Beta electrons : 34 + Charge : 1 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 40 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 100 13.0 1454 + H 0.35 100 13.0 1202 + Grid pruning is: on + Number of quadrature shells: 1000 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -376.44825176 + + Renormalizing density from 70.00 to 69 + + Non-variational initial energy + ------------------------------ + + Total energy = -375.750729 + 1-e energy = -1381.430366 + 2-e energy = 559.742625 + HOMO = -0.261060 + LUMO = -0.063255 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 bu 4 ag 5 bu + 6 ag 7 ag 8 bu 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 bg 34 au 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 ag 2 au 3 bg 4 bu + + Orbital symmetries: + + 1 ag 2 bu 3 bu 4 ag 5 bu + 6 ag 7 ag 8 bu 9 bu 10 ag + 11 ag 12 bu 13 ag 14 bu 15 bu + 16 ag 17 ag 18 bu 19 ag 20 ag + 21 bu 22 bu 23 bu 24 ag 25 bu + 26 bu 27 ag 28 au 29 bu 30 ag + 31 ag 32 bg 33 bg 34 au 35 bg + 36 au 37 au 38 bg 39 au 40 bg + 41 ag 42 bu 43 bu 44 ag 45 ag + + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = ./dvb.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 6 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.086D+05 #integrals = 3.268D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./dvb.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 132 Max. recs in file = 2708430 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.09 11088302 + Stack Space remaining (MW): 13.11 13105684 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -382.0243210418 -8.28D+02 7.77D-03 1.04D-01 1.8 + 7.68D-03 1.02D-01 + d= 0,ls=0.0,diis 2 -382.0647501912 -4.04D-02 4.64D-03 1.95D-02 2.5 + 5.39D-03 2.36D-02 + d= 0,ls=0.0,diis 3 -382.0625001506 2.25D-03 2.83D-03 2.67D-02 3.5 + 2.64D-03 2.26D-02 + d= 0,ls=0.0,diis 4 -382.0809247661 -1.84D-02 3.84D-04 5.13D-04 4.5 + 3.93D-04 5.30D-04 + d= 0,ls=0.0,diis 5 -382.0812990149 -3.74D-04 2.64D-04 2.82D-05 5.6 + 2.73D-04 3.75D-05 + Resetting Diis + d= 0,ls=0.0,diis 6 -382.0813980750 -9.91D-05 1.70D-04 7.53D-06 6.6 + 1.78D-04 1.25D-05 + d= 0,ls=0.0,diis 7 -382.0814285803 -3.05D-05 7.49D-05 4.37D-06 7.6 + 1.08D-04 5.77D-06 + d= 0,ls=0.0,diis 8 -382.0814301380 -1.56D-06 4.83D-05 1.07D-05 8.6 + 5.20D-05 8.93D-06 + d= 0,ls=0.0,diis 9 -382.0814368265 -6.69D-06 6.54D-05 2.84D-07 9.6 + 7.05D-05 4.73D-07 + d= 0,ls=0.0,diis 10 -382.0814390556 -2.23D-06 7.30D-06 4.27D-08 10.7 + 3.37D-06 2.29D-08 + d= 0,ls=0.0,diis 11 -382.0814390869 -3.13D-08 6.92D-07 2.68D-09 11.7 + 1.65D-06 3.12D-09 + + + Total DFT energy = -382.081439086907 + One electron energy = -1386.634813702004 + Coulomb energy = 615.977982938119 + Exchange-Corr. energy = -57.361620490468 + Nuclear repulsion energy = 445.937012167446 + + Numeric. integr. density = 69.000000237621 + + Total iterative time = 11.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + ag 15.0 15.0 + au 2.0 2.0 + bg 3.0 2.0 + bu 15.0 15.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.025361D+01 Symmetry=bu + MO Center= -4.8D-17, -2.5D-16, -3.7D-52, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700267 1 C s 6 -0.700267 2 C s + 2 0.031271 1 C s 7 -0.031271 2 C s + + Vector 2 Occ=1.000000D+00 E=-1.025356D+01 Symmetry=ag + MO Center= 2.6D-15, 1.8D-16, 3.5D-28, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700290 1 C s 6 0.700290 2 C s + 2 0.031077 1 C s 7 0.031077 2 C s + + Vector 3 Occ=1.000000D+00 E=-1.021954D+01 Symmetry=bu + MO Center= -4.5D-12, 3.2D-12, -4.5D-31, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.682809 5 C s 26 -0.682809 6 C s + 11 -0.155053 3 C s 16 0.155053 4 C s + 22 0.031787 5 C s 27 -0.031787 6 C s + + Vector 4 Occ=1.000000D+00 E=-1.021949D+01 Symmetry=ag + MO Center= 4.5D-12, -3.4D-12, 3.7D-18, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.676841 5 C s 26 0.676841 6 C s + 11 -0.179416 3 C s 16 -0.179416 4 C s + 22 0.031481 5 C s 27 0.031481 6 C s + + Vector 5 Occ=1.000000D+00 E=-1.021807D+01 Symmetry=bu + MO Center= 2.2D-14, 7.8D-14, 5.8D-34, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.682912 3 C s 16 -0.682912 4 C s + 21 0.156050 5 C s 26 -0.156050 6 C s + 12 0.028758 3 C s 17 -0.028758 4 C s + + Vector 6 Occ=1.000000D+00 E=-1.021797D+01 Symmetry=ag + MO Center= 4.2D-15, 1.2D-13, 1.7D-33, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.674981 3 C s 16 0.674981 4 C s + 21 0.179432 5 C s 26 0.179432 6 C s + 35 -0.056559 11 C s 40 -0.056559 12 C s + 12 0.028054 3 C s 17 0.028054 4 C s + + Vector 7 Occ=1.000000D+00 E=-1.021759D+01 Symmetry=bu + MO Center= -2.2D-10, -1.2D-09, 1.4D-29, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.697690 11 C s 40 -0.697690 12 C s + 47 -0.059936 15 C s 52 0.059936 16 C s + 36 0.031277 11 C s 41 -0.031277 12 C s + + Vector 8 Occ=1.000000D+00 E=-1.021759D+01 Symmetry=ag + MO Center= 2.2D-10, 1.2D-09, -4.3D-18, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.695510 11 C s 40 0.695510 12 C s + 47 -0.060204 15 C s 52 -0.060204 16 C s + 11 0.053462 3 C s 16 0.053462 4 C s + 36 0.031175 11 C s 41 0.031175 12 C s + + Vector 9 Occ=1.000000D+00 E=-1.021526D+01 Symmetry=bu + MO Center= -2.8D-14, 3.7D-14, -1.3D-30, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.697939 15 C s 52 -0.697939 16 C s + 35 0.060807 11 C s 40 -0.060807 12 C s + 48 0.030282 15 C s 53 -0.030282 16 C s + + Vector 10 Occ=1.000000D+00 E=-1.021526D+01 Symmetry=ag + MO Center= -7.7D-15, -2.7D-16, -2.7D-33, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.697918 15 C s 52 0.697918 16 C s + 35 0.060907 11 C s 40 0.060907 12 C s + 48 0.030280 15 C s 53 0.030280 16 C s + + Vector 11 Occ=1.000000D+00 E=-1.020756D+00 Symmetry=ag + MO Center= 2.7D-17, 4.4D-17, 3.9D-32, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.290615 1 C s 7 0.290615 2 C s + 22 0.241187 5 C s 27 0.241187 6 C s + 12 0.239205 3 C s 17 0.239205 4 C s + 36 0.118063 11 C s 41 0.118063 12 C s + 1 -0.112361 1 C s 6 -0.112361 2 C s + + Vector 12 Occ=1.000000D+00 E=-9.619173D-01 Symmetry=bu + MO Center= 2.8D-16, 8.0D-15, 2.0D-26, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.302134 1 C s 7 -0.302134 2 C s + 36 -0.278925 11 C s 41 0.278925 12 C s + 48 -0.200892 15 C s 53 0.200892 16 C s + 22 -0.121834 5 C s 27 0.121834 6 C s + 1 -0.112295 1 C s 6 0.112295 2 C s + + Vector 13 Occ=1.000000D+00 E=-9.216166D-01 Symmetry=ag + MO Center= -3.0D-16, -7.3D-15, -4.1D-33, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.322501 15 C s 53 0.322501 16 C s + 36 0.312363 11 C s 41 0.312363 12 C s + 47 -0.120140 15 C s 52 -0.120140 16 C s + 35 -0.119491 11 C s 40 -0.119491 12 C s + 12 -0.114765 3 C s 17 -0.114765 4 C s + + Vector 14 Occ=1.000000D+00 E=-8.992434D-01 Symmetry=bu + MO Center= -7.8D-16, 1.7D-15, 2.8D-25, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.363920 3 C s 17 -0.363920 4 C s + 22 0.320446 5 C s 27 -0.320446 6 C s + 3 0.135155 1 C px 8 0.135155 2 C px + 11 -0.134559 3 C s 16 0.134559 4 C s + 21 -0.118283 5 C s 26 0.118283 6 C s + + Vector 15 Occ=1.000000D+00 E=-8.767202D-01 Symmetry=bu + MO Center= -9.2D-16, -2.0D-15, 1.2D-27, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.313565 15 C s 53 -0.313565 16 C s + 2 0.266881 1 C s 7 -0.266881 2 C s + 22 -0.205247 5 C s 27 0.205247 6 C s + 36 0.162233 11 C s 41 -0.162233 12 C s + 38 -0.124273 11 C py 43 -0.124273 12 C py + + Vector 16 Occ=1.000000D+00 E=-7.871090D-01 Symmetry=ag + MO Center= 3.0D-15, -5.8D-15, 8.5D-17, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.249081 5 C s 27 0.249081 6 C s + 48 0.238948 15 C s 53 0.238948 16 C s + 2 -0.224049 1 C s 7 -0.224049 2 C s + 14 -0.170958 3 C py 19 0.170958 4 C py + 36 -0.148185 11 C s 41 -0.148185 12 C s + + Vector 17 Occ=1.000000D+00 E=-7.598629D-01 Symmetry=ag + MO Center= 6.1D-16, 1.7D-17, 1.4D-16, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.334339 3 C s 17 0.334339 4 C s + 3 0.203987 1 C px 8 -0.203987 2 C px + 24 0.178445 5 C py 29 -0.178445 6 C py + 22 -0.169852 5 C s 27 -0.169852 6 C s + 2 -0.160170 1 C s 7 -0.160170 2 C s + + Vector 18 Occ=1.000000D+00 E=-7.224938D-01 Symmetry=bu + MO Center= -3.6D-16, 1.8D-14, 2.7D-25, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.309254 11 C s 41 -0.309254 12 C s + 48 -0.268359 15 C s 53 0.268359 16 C s + 4 -0.161007 1 C py 9 -0.161007 2 C py + 12 0.153598 3 C s 17 -0.153598 4 C s + 45 0.152835 13 H s 46 -0.152835 14 H s + + Vector 19 Occ=1.000000D+00 E=-7.035946D-01 Symmetry=ag + MO Center= -2.4D-15, -1.3D-16, 5.4D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.203402 5 C px 28 -0.203402 6 C px + 13 0.190090 3 C px 18 -0.190090 4 C px + 36 0.185525 11 C s 41 0.185525 12 C s + 48 -0.177455 15 C s 53 -0.177455 16 C s + 22 0.170730 5 C s 27 0.170730 6 C s + + Vector 20 Occ=1.000000D+00 E=-6.504762D-01 Symmetry=ag + MO Center= -1.3D-14, 1.4D-13, -8.1D-17, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.228211 15 C px 54 -0.228211 16 C px + 38 0.181709 11 C py 43 -0.181709 12 C py + 57 0.177943 17 H s 58 0.177943 18 H s + 36 -0.158069 11 C s 41 -0.158069 12 C s + 45 -0.145889 13 H s 46 -0.145889 14 H s + + Vector 21 Occ=1.000000D+00 E=-6.349759D-01 Symmetry=bu + MO Center= 6.3D-15, -8.0D-14, -2.4D-23, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.215130 3 C py 19 0.215130 4 C py + 37 0.211885 11 C px 42 0.211885 12 C px + 50 0.199161 15 C py 55 0.199161 16 C py + 3 0.173226 1 C px 8 0.173226 2 C px + 59 -0.151328 19 H s 60 0.151328 20 H s + + Vector 22 Occ=1.000000D+00 E=-6.039889D-01 Symmetry=bu + MO Center= 5.9D-16, -5.4D-14, 1.3D-22, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.208675 11 C py 43 0.208675 12 C py + 49 0.202922 15 C px 54 0.202922 16 C px + 13 0.183074 3 C px 18 0.183074 4 C px + 3 -0.181829 1 C px 8 -0.181829 2 C px + 24 0.179965 5 C py 29 0.179965 6 C py + + Vector 23 Occ=1.000000D+00 E=-5.960837D-01 Symmetry=bu + MO Center= 8.3D-16, -1.7D-14, -1.6D-22, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.283932 5 C px 28 0.283932 6 C px + 33 0.234053 9 H s 34 -0.234053 10 H s + 49 0.175613 15 C px 54 0.175613 16 C px + 2 0.173244 1 C s 7 -0.173244 2 C s + 4 -0.154219 1 C py 9 -0.154219 2 C py + + Vector 24 Occ=1.000000D+00 E=-5.878168D-01 Symmetry=ag + MO Center= 2.1D-16, -7.5D-15, 4.8D-32, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.350754 15 C py 55 -0.350754 16 C py + 37 0.265660 11 C px 42 -0.265660 12 C px + 59 -0.246184 19 H s 60 -0.246184 20 H s + 45 -0.150427 13 H s 46 -0.150427 14 H s + 24 0.128949 5 C py 29 -0.128949 6 C py + + Vector 25 Occ=1.000000D+00 E=-5.688461D-01 Symmetry=bu + MO Center= -4.0D-16, -1.3D-15, -1.1D-23, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.335087 3 C px 18 0.335087 4 C px + 31 0.248253 7 H s 32 -0.248253 8 H s + 23 0.195219 5 C px 28 0.195219 6 C px + 24 -0.193761 5 C py 29 -0.193761 6 C py + 33 0.190865 9 H s 34 -0.190865 10 H s + + Vector 26 Occ=1.000000D+00 E=-5.522412D-01 Symmetry=bu + MO Center= 3.6D-15, 3.6D-15, 3.2D-23, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.283994 15 C py 55 0.283994 16 C py + 14 -0.220296 3 C py 19 -0.220296 4 C py + 37 0.215469 11 C px 42 0.215469 12 C px + 24 0.210473 5 C py 29 0.210473 6 C py + 59 -0.178274 19 H s 60 0.178274 20 H s + + Vector 27 Occ=1.000000D+00 E=-5.371004D-01 Symmetry=ag + MO Center= -9.7D-16, 3.6D-15, 1.4D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.294646 15 C px 54 -0.294646 16 C px + 57 0.237658 17 H s 58 0.237658 18 H s + 37 -0.192640 11 C px 42 0.192640 12 C px + 45 0.172738 13 H s 46 0.172738 14 H s + 14 -0.170018 3 C py 19 0.170018 4 C py + + Vector 28 Occ=1.000000D+00 E=-5.336331D-01 Symmetry=au + MO Center= 2.1D-15, 3.3D-15, -1.5D-16, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.362047 1 C pz 10 0.362047 2 C pz + 25 0.287484 5 C pz 30 0.287484 6 C pz + 15 0.285426 3 C pz 20 0.285426 4 C pz + 39 0.163596 11 C pz 44 0.163596 12 C pz + 51 0.092637 15 C pz 56 0.092637 16 C pz + + Vector 29 Occ=1.000000D+00 E=-5.010516D-01 Symmetry=bu + MO Center= 4.6D-15, -2.2D-15, -4.1D-32, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.260437 13 H s 46 -0.260437 14 H s + 37 -0.236132 11 C px 42 -0.236132 12 C px + 49 0.234565 15 C px 54 0.234565 16 C px + 57 0.235371 17 H s 58 -0.235371 18 H s + 4 0.218695 1 C py 9 0.218695 2 C py + + Vector 30 Occ=1.000000D+00 E=-4.932961D-01 Symmetry=ag + MO Center= -1.9D-16, -2.3D-15, 7.0D-17, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.259644 9 H s 34 -0.259644 10 H s + 4 0.247991 1 C py 9 -0.247991 2 C py + 14 -0.245384 3 C py 19 0.245384 4 C py + 24 0.218035 5 C py 29 -0.218035 6 C py + 38 0.210706 11 C py 43 -0.210706 12 C py + + Vector 31 Occ=1.000000D+00 E=-4.827093D-01 Symmetry=ag + MO Center= 7.8D-16, 2.5D-16, 4.8D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.257457 1 C px 8 -0.257457 2 C px + 23 0.251931 5 C px 28 -0.251931 6 C px + 31 -0.234505 7 H s 32 -0.234505 8 H s + 13 -0.202378 3 C px 18 0.202378 4 C px + 45 -0.200740 13 H s 46 -0.200740 14 H s + + Vector 32 Occ=1.000000D+00 E=-4.736159D-01 Symmetry=bg + MO Center= -4.9D-16, -7.1D-15, -6.3D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.383761 1 C pz 10 -0.383761 2 C pz + 39 -0.342924 11 C pz 44 0.342924 12 C pz + 51 -0.265433 15 C pz 56 0.265433 16 C pz + 25 -0.140191 5 C pz 30 0.140191 6 C pz + 15 0.134236 3 C pz 20 -0.134236 4 C pz + + Vector 33 Occ=1.000000D+00 E=-4.179075D-01 Symmetry=au + MO Center= -8.1D-15, 1.8D-14, 2.2D-17, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.447522 15 C pz 56 0.447522 16 C pz + 39 0.389910 11 C pz 44 0.389910 12 C pz + 15 -0.169005 3 C pz 20 -0.169005 4 C pz + 25 -0.167861 5 C pz 30 -0.167861 6 C pz + 5 -0.028632 1 C pz 10 -0.028632 2 C pz + + Vector 34 Occ=1.000000D+00 E=-3.943442D-01 Symmetry=bg + MO Center= 6.0D-15, -1.7D-15, -1.3D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.460831 3 C pz 20 -0.460831 4 C pz + 25 0.460407 5 C pz 30 -0.460407 6 C pz + + Vector 35 Occ=1.000000D+00 E=-3.697074D-01 Symmetry=bg + MO Center= 2.6D-16, -1.3D-14, -8.8D-24, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.429422 15 C pz 56 -0.429422 16 C pz + 5 0.377815 1 C pz 10 -0.377815 2 C pz + 39 0.228269 11 C pz 44 -0.228269 12 C pz + 25 -0.201114 5 C pz 30 0.201114 6 C pz + 15 0.194046 3 C pz 20 -0.194046 4 C pz + + Vector 36 Occ=0.000000D+00 E=-1.774527D-01 Symmetry=au + MO Center= -3.4D-16, 2.9D-16, -8.0D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.454603 1 C pz 10 0.454603 2 C pz + 51 -0.414097 15 C pz 56 -0.414097 16 C pz + 25 -0.298929 5 C pz 30 -0.298929 6 C pz + 15 -0.257054 3 C pz 20 -0.257054 4 C pz + 39 0.248042 11 C pz 44 0.248042 12 C pz + + Vector 37 Occ=0.000000D+00 E=-1.115335D-01 Symmetry=au + MO Center= -2.9D-16, 9.0D-16, -1.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.583595 3 C pz 20 0.583595 4 C pz + 25 -0.552467 5 C pz 30 -0.552467 6 C pz + 5 -0.029265 1 C pz 10 -0.029265 2 C pz + + Vector 38 Occ=0.000000D+00 E=-9.436260D-02 Symmetry=bg + MO Center= 6.7D-16, -1.5D-15, 1.5D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.540550 11 C pz 44 -0.540550 12 C pz + 51 -0.500547 15 C pz 56 0.500547 16 C pz + 15 0.245368 3 C pz 20 -0.245368 4 C pz + 25 -0.235394 5 C pz 30 0.235394 6 C pz + + Vector 39 Occ=0.000000D+00 E=-2.962792D-02 Symmetry=au + MO Center= -7.0D-17, 1.6D-16, -3.3D-18, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.553828 11 C pz 44 0.553828 12 C pz + 5 -0.468066 1 C pz 10 -0.468066 2 C pz + 51 -0.386369 15 C pz 56 -0.386369 16 C pz + 25 0.192075 5 C pz 30 0.192075 6 C pz + 15 0.159669 3 C pz 20 0.159669 4 C pz + + Vector 40 Occ=0.000000D+00 E= 5.994919D-02 Symmetry=bg + MO Center= 2.0D-16, 3.4D-16, 1.9D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.526875 1 C pz 10 -0.526875 2 C pz + 15 -0.472960 3 C pz 20 0.472960 4 C pz + 25 0.473775 5 C pz 30 -0.473775 6 C pz + 39 0.292051 11 C pz 44 -0.292051 12 C pz + 51 -0.155709 15 C pz 56 0.155709 16 C pz + + Vector 41 Occ=0.000000D+00 E= 1.397083D-01 Symmetry=ag + MO Center= 5.5D-15, 2.8D-14, -2.2D-18, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.488096 1 C s 7 0.488096 2 C s + 33 -0.390580 9 H s 34 -0.390580 10 H s + 31 -0.378081 7 H s 32 -0.378081 8 H s + 38 -0.371423 11 C py 43 0.371423 12 C py + 36 -0.347602 11 C s 41 -0.347602 12 C s + + Vector 42 Occ=0.000000D+00 E= 1.490003D-01 Symmetry=bu + MO Center= -8.7D-15, -2.1D-14, 4.9D-19, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.353761 13 H s 46 -0.353761 14 H s + 13 0.340063 3 C px 18 0.340063 4 C px + 37 0.328670 11 C px 42 0.328670 12 C px + 57 -0.322957 17 H s 58 0.322957 18 H s + 49 0.314370 15 C px 54 0.314370 16 C px + + Vector 43 Occ=0.000000D+00 E= 1.792466D-01 Symmetry=bu + MO Center= 5.3D-15, -1.1D-14, -4.6D-19, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.587200 11 C s 41 -0.587200 12 C s + 4 0.447578 1 C py 9 0.447578 2 C py + 33 0.400056 9 H s 34 -0.400056 10 H s + 2 0.343313 1 C s 7 -0.343313 2 C s + 38 0.325332 11 C py 43 0.325332 12 C py + + Vector 44 Occ=0.000000D+00 E= 1.964587D-01 Symmetry=ag + MO Center= -3.0D-15, 7.9D-15, -1.2D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.520762 13 H s 46 0.520762 14 H s + 12 0.467458 3 C s 17 0.467458 4 C s + 57 -0.403044 17 H s 58 -0.403044 18 H s + 33 -0.332563 9 H s 34 -0.332563 10 H s + 31 -0.321891 7 H s 32 -0.321891 8 H s + + Vector 45 Occ=0.000000D+00 E= 2.146793D-01 Symmetry=ag + MO Center= -1.1D-14, 2.8D-14, -1.9D-17, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.771047 5 C s 27 0.771047 6 C s + 48 0.518815 15 C s 53 0.518815 16 C s + 2 -0.433732 1 C s 7 -0.433732 2 C s + 12 -0.405912 3 C s 17 -0.405912 4 C s + 57 -0.386663 17 H s 58 -0.386663 18 H s + + Vector 46 Occ=0.000000D+00 E= 2.203576D-01 Symmetry=bu + MO Center= 3.8D-16, -3.2D-14, 2.0D-18, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.643368 5 C s 27 -0.643368 6 C s + 2 0.505156 1 C s 7 -0.505156 2 C s + 12 -0.484304 3 C s 17 0.484304 4 C s + 48 0.481526 15 C s 53 -0.481526 16 C s + 31 0.412727 7 H s 32 -0.412727 8 H s + + Vector 47 Occ=0.000000D+00 E= 2.396756D-01 Symmetry=ag + MO Center= -8.8D-15, 9.3D-15, -8.6D-17, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.724224 1 C s 7 0.724224 2 C s + 12 -0.638843 3 C s 17 -0.638843 4 C s + 36 -0.483207 11 C s 41 -0.483207 12 C s + 48 0.460729 15 C s 53 0.460729 16 C s + 57 -0.356579 17 H s 58 -0.356579 18 H s + + Vector 48 Occ=0.000000D+00 E= 2.405820D-01 Symmetry=bu + MO Center= 1.7D-14, 1.5D-14, 4.9D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.510048 7 H s 32 -0.510048 8 H s + 59 0.462241 19 H s 60 -0.462241 20 H s + 45 0.458356 13 H s 46 -0.458356 14 H s + 36 -0.419598 11 C s 41 0.419598 12 C s + 50 0.340596 15 C py 55 0.340596 16 C py + + Vector 49 Occ=0.000000D+00 E= 2.630187D-01 Symmetry=bu + MO Center= 1.0D-15, -3.4D-14, 6.4D-19, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.738193 15 C s 53 -0.738193 16 C s + 57 -0.576719 17 H s 58 0.576719 18 H s + 36 -0.469359 11 C s 41 0.469359 12 C s + 33 0.400675 9 H s 34 -0.400675 10 H s + 12 0.361314 3 C s 17 -0.361314 4 C s + + Vector 50 Occ=0.000000D+00 E= 2.853155D-01 Symmetry=ag + MO Center= -3.3D-16, 7.0D-15, 4.1D-17, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.573676 3 C s 17 0.573676 4 C s + 22 -0.574431 5 C s 27 -0.574431 6 C s + 59 -0.569861 19 H s 60 -0.569861 20 H s + 48 0.524629 15 C s 53 0.524629 16 C s + 50 -0.408424 15 C py 55 0.408424 16 C py + + Vector 51 Occ=0.000000D+00 E= 3.197839D-01 Symmetry=ag + MO Center= 1.9D-15, 5.9D-15, 1.2D-17, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.612787 1 C py 9 -0.612787 2 C py + 36 -0.600273 11 C s 41 -0.600273 12 C s + 13 -0.439477 3 C px 18 0.439477 4 C px + 45 0.343476 13 H s 46 0.343476 14 H s + 23 -0.335430 5 C px 28 0.335430 6 C px + + Vector 52 Occ=0.000000D+00 E= 3.442773D-01 Symmetry=bu + MO Center= -9.0D-16, -3.3D-15, -5.4D-19, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.640599 3 C s 17 -0.640599 4 C s + 3 -0.549538 1 C px 8 -0.549538 2 C px + 24 -0.469978 5 C py 29 -0.469978 6 C py + 50 0.459269 15 C py 55 0.459269 16 C py + 59 0.377578 19 H s 60 -0.377578 20 H s + + Vector 53 Occ=0.000000D+00 E= 3.799999D-01 Symmetry=ag + MO Center= 1.6D-15, 5.7D-16, 6.8D-18, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.550017 9 H s 34 0.550017 10 H s + 13 0.544691 3 C px 18 -0.544691 4 C px + 23 -0.506688 5 C px 28 0.506688 6 C px + 31 -0.498441 7 H s 32 -0.498441 8 H s + 24 0.355721 5 C py 29 -0.355721 6 C py + + Vector 54 Occ=0.000000D+00 E= 3.978255D-01 Symmetry=bu + MO Center= -1.8D-15, -1.6D-15, -5.4D-18, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.707963 3 C py 19 0.707963 4 C py + 22 0.585164 5 C s 27 -0.585164 6 C s + 2 -0.439525 1 C s 7 0.439525 2 C s + 24 0.431297 5 C py 29 0.431297 6 C py + 23 0.381887 5 C px 28 0.381887 6 C px + + Vector 55 Occ=0.000000D+00 E= 4.254715D-01 Symmetry=bu + MO Center= -7.4D-16, 7.8D-15, 2.5D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.559554 15 C px 54 -0.559554 16 C px + 2 0.529227 1 C s 7 -0.529227 2 C s + 38 0.469562 11 C py 43 0.469562 12 C py + 45 0.401483 13 H s 46 -0.401483 14 H s + 57 0.390968 17 H s 58 -0.390968 18 H s + + Vector 56 Occ=0.000000D+00 E= 4.381710D-01 Symmetry=ag + MO Center= 1.1D-16, -5.0D-15, 3.3D-18, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.562812 11 C px 42 -0.562812 12 C px + 50 -0.552022 15 C py 55 0.552022 16 C py + 14 0.425467 3 C py 19 -0.425467 4 C py + 24 0.352005 5 C py 29 -0.352005 6 C py + 59 -0.353031 19 H s 60 -0.353031 20 H s + + Vector 57 Occ=0.000000D+00 E= 4.777506D-01 Symmetry=ag + MO Center= 2.3D-16, 4.0D-15, 5.9D-18, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.670259 11 C py 43 -0.670259 12 C py + 49 -0.605869 15 C px 54 0.605869 16 C px + 24 -0.424187 5 C py 29 0.424187 6 C py + 4 -0.383778 1 C py 9 0.383778 2 C py + 14 -0.351071 3 C py 19 0.351071 4 C py + + Vector 58 Occ=0.000000D+00 E= 5.060414D-01 Symmetry=bu + MO Center= -1.4D-15, -1.8D-14, 1.9D-19, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.622376 11 C px 42 0.622376 12 C px + 50 -0.552727 15 C py 55 -0.552727 16 C py + 48 -0.518285 15 C s 53 0.518285 16 C s + 38 -0.456094 11 C py 43 -0.456094 12 C py + 36 0.447959 11 C s 41 -0.447959 12 C s + + Vector 59 Occ=0.000000D+00 E= 5.676000D-01 Symmetry=ag + MO Center= 1.4D-15, 6.4D-15, -7.5D-19, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.691283 1 C px 8 -0.691283 2 C px + 14 -0.543568 3 C py 19 0.543568 4 C py + 23 -0.437546 5 C px 28 0.437546 6 C px + 37 0.433546 11 C px 42 -0.433546 12 C px + 24 -0.417703 5 C py 29 0.417703 6 C py + + Vector 60 Occ=0.000000D+00 E= 5.817448D-01 Symmetry=bu + MO Center= -4.8D-16, 3.6D-15, 1.8D-21, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.642938 1 C py 9 0.642938 2 C py + 13 -0.568423 3 C px 18 -0.568423 4 C px + 23 0.495542 5 C px 28 0.495542 6 C px + 24 -0.397652 5 C py 29 -0.397652 6 C py + 22 -0.383109 5 C s 27 0.383109 6 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.025063D+01 Symmetry=bu + MO Center= -3.9D-18, 2.0D-16, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700307 1 C s 6 -0.700307 2 C s + 2 0.030969 1 C s 7 -0.030969 2 C s + + Vector 2 Occ=1.000000D+00 E=-1.025058D+01 Symmetry=ag + MO Center= 1.2D-15, 4.5D-17, -7.7D-28, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.700330 1 C s 6 0.700330 2 C s + 2 0.030779 1 C s 7 0.030779 2 C s + + Vector 3 Occ=1.000000D+00 E=-1.021921D+01 Symmetry=bu + MO Center= -1.0D-10, 7.6D-11, 3.4D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.680255 5 C s 26 -0.680255 6 C s + 11 -0.165810 3 C s 16 0.165810 4 C s + 22 0.031722 5 C s 27 -0.031722 6 C s + + Vector 4 Occ=1.000000D+00 E=-1.021917D+01 Symmetry=ag + MO Center= 1.0D-10, -7.6D-11, 1.2D-34, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.673247 5 C s 26 0.673247 6 C s + 11 -0.192216 3 C s 16 -0.192216 4 C s + 22 0.031390 5 C s 27 0.031390 6 C s + + Vector 5 Occ=1.000000D+00 E=-1.021844D+01 Symmetry=ag + MO Center= -3.0D-15, -3.4D-15, -6.2D-35, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.699342 11 C s 40 0.699342 12 C s + 11 -0.034380 3 C s 16 -0.034380 4 C s + 36 0.030948 11 C s 41 0.030948 12 C s + + Vector 6 Occ=1.000000D+00 E=-1.021844D+01 Symmetry=bu + MO Center= 2.7D-16, 1.7D-15, 1.7D-42, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.700085 11 C s 40 -0.700085 12 C s + 36 0.030999 11 C s 41 -0.030999 12 C s + + Vector 7 Occ=1.000000D+00 E=-1.021786D+01 Symmetry=bu + MO Center= 2.9D-11, 8.9D-12, -8.0D-29, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.680448 3 C s 16 -0.680448 4 C s + 21 0.166736 5 C s 26 -0.166736 6 C s + 12 0.028517 3 C s 17 -0.028517 4 C s + + Vector 8 Occ=1.000000D+00 E=-1.021776D+01 Symmetry=ag + MO Center= -2.9D-11, -9.4D-12, -4.4D-19, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.672703 3 C s 16 0.672703 4 C s + 21 0.193363 5 C s 26 0.193363 6 C s + 35 0.032694 11 C s 40 0.032694 12 C s + 12 0.027795 3 C s 17 0.027795 4 C s + + Vector 9 Occ=1.000000D+00 E=-1.021079D+01 Symmetry=ag + MO Center= 3.1D-16, 1.1D-16, 2.7D-35, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700374 15 C s 52 0.700374 16 C s + 48 0.030341 15 C s 53 0.030341 16 C s + + Vector 10 Occ=1.000000D+00 E=-1.021079D+01 Symmetry=bu + MO Center= 2.3D-17, 5.6D-16, 5.1D-34, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.700375 15 C s 52 -0.700375 16 C s + 48 0.030342 15 C s 53 -0.030342 16 C s + + Vector 11 Occ=1.000000D+00 E=-1.014702D+00 Symmetry=ag + MO Center= 3.9D-15, -2.0D-15, -3.6D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.279929 1 C s 7 0.279929 2 C s + 22 0.245657 5 C s 27 0.245657 6 C s + 12 0.244408 3 C s 17 0.244408 4 C s + 36 0.121458 11 C s 41 0.121458 12 C s + 1 -0.109751 1 C s 6 -0.109751 2 C s + + Vector 12 Occ=1.000000D+00 E=-9.544807D-01 Symmetry=bu + MO Center= 4.2D-16, 5.9D-15, -2.8D-26, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.294364 1 C s 7 -0.294364 2 C s + 36 -0.292082 11 C s 41 0.292082 12 C s + 48 -0.187106 15 C s 53 0.187106 16 C s + 22 -0.122021 5 C s 27 0.122021 6 C s + 1 -0.110745 1 C s 6 0.110745 2 C s + + Vector 13 Occ=1.000000D+00 E=-9.137413D-01 Symmetry=ag + MO Center= -2.0D-14, -4.3D-15, -2.9D-16, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.329689 11 C s 41 0.329689 12 C s + 48 0.296717 15 C s 53 0.296717 16 C s + 35 -0.124035 11 C s 40 -0.124035 12 C s + 12 -0.118131 3 C s 17 -0.118131 4 C s + 47 -0.113224 15 C s 52 -0.113224 16 C s + + Vector 14 Occ=1.000000D+00 E=-8.975952D-01 Symmetry=bu + MO Center= 1.3D-14, 1.1D-14, -1.1D-24, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.359673 3 C s 17 -0.359673 4 C s + 22 0.329999 5 C s 27 -0.329999 6 C s + 3 0.133580 1 C px 8 0.133580 2 C px + 11 -0.132860 3 C s 16 0.132860 4 C s + 21 -0.121868 5 C s 26 0.121868 6 C s + + Vector 15 Occ=1.000000D+00 E=-8.645220D-01 Symmetry=bu + MO Center= -6.9D-16, -1.2D-14, -1.0D-25, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.299589 15 C s 53 -0.299589 16 C s + 2 0.262762 1 C s 7 -0.262762 2 C s + 22 -0.193859 5 C s 27 0.193859 6 C s + 36 0.173277 11 C s 41 -0.173277 12 C s + 38 -0.127957 11 C py 43 -0.127957 12 C py + + Vector 16 Occ=1.000000D+00 E=-7.818207D-01 Symmetry=ag + MO Center= -3.7D-15, 2.8D-15, -7.9D-18, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.252823 5 C s 27 0.252823 6 C s + 48 0.235222 15 C s 53 0.235222 16 C s + 2 -0.210254 1 C s 7 -0.210254 2 C s + 14 -0.172862 3 C py 19 0.172862 4 C py + 3 -0.143054 1 C px 8 0.143054 2 C px + + Vector 17 Occ=1.000000D+00 E=-7.558002D-01 Symmetry=ag + MO Center= 2.3D-15, 3.6D-15, 2.1D-16, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.329210 3 C s 17 0.329210 4 C s + 3 0.192358 1 C px 8 -0.192358 2 C px + 24 0.179530 5 C py 29 -0.179530 6 C py + 2 -0.173327 1 C s 7 -0.173327 2 C s + 22 -0.156903 5 C s 27 -0.156903 6 C s + + Vector 18 Occ=1.000000D+00 E=-7.185973D-01 Symmetry=bu + MO Center= 1.2D-15, 1.5D-16, -6.4D-34, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.298324 11 C s 41 -0.298324 12 C s + 48 -0.270135 15 C s 53 0.270135 16 C s + 4 -0.155566 1 C py 9 -0.155566 2 C py + 12 0.154423 3 C s 17 -0.154423 4 C s + 57 -0.154081 17 H s 58 0.154081 18 H s + + Vector 19 Occ=1.000000D+00 E=-7.004621D-01 Symmetry=ag + MO Center= 9.5D-16, -5.1D-16, 3.8D-32, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.206098 5 C px 28 -0.206098 6 C px + 13 0.193510 3 C px 18 -0.193510 4 C px + 48 -0.178353 15 C s 53 -0.178353 16 C s + 36 0.176046 11 C s 41 0.176046 12 C s + 22 0.167712 5 C s 27 0.167712 6 C s + + Vector 20 Occ=1.000000D+00 E=-6.482774D-01 Symmetry=ag + MO Center= -2.5D-14, 4.5D-14, -1.0D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.222212 15 C px 54 -0.222212 16 C px + 38 0.180843 11 C py 43 -0.180843 12 C py + 57 0.181594 17 H s 58 0.181594 18 H s + 36 -0.160006 11 C s 41 -0.160006 12 C s + 45 -0.150901 13 H s 46 -0.150901 14 H s + + Vector 21 Occ=1.000000D+00 E=-6.329042D-01 Symmetry=bu + MO Center= 1.4D-15, -1.9D-14, 2.0D-23, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.215331 3 C py 19 0.215331 4 C py + 37 0.213660 11 C px 42 0.213660 12 C px + 50 0.194026 15 C py 55 0.194026 16 C py + 3 0.168547 1 C px 8 0.168547 2 C px + 59 -0.153677 19 H s 60 0.153677 20 H s + + Vector 22 Occ=1.000000D+00 E=-6.012788D-01 Symmetry=bu + MO Center= -1.3D-15, -9.8D-15, 5.9D-35, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.203630 11 C py 43 0.203630 12 C py + 13 0.190532 3 C px 18 0.190532 4 C px + 49 0.190415 15 C px 54 0.190415 16 C px + 24 0.184533 5 C py 29 0.184533 6 C py + 2 -0.180455 1 C s 7 0.180455 2 C s + + Vector 23 Occ=1.000000D+00 E=-5.932512D-01 Symmetry=bu + MO Center= -1.0D-14, -8.1D-14, 3.7D-22, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.288739 5 C px 28 0.288739 6 C px + 33 0.229707 9 H s 34 -0.229707 10 H s + 49 0.180460 15 C px 54 0.180460 16 C px + 2 0.164820 1 C s 7 -0.164820 2 C s + 4 -0.158181 1 C py 9 -0.158181 2 C py + + Vector 24 Occ=1.000000D+00 E=-5.849175D-01 Symmetry=ag + MO Center= 7.5D-15, 7.8D-14, 2.1D-16, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.343394 15 C py 55 -0.343394 16 C py + 37 0.269256 11 C px 42 -0.269256 12 C px + 59 -0.248478 19 H s 60 -0.248478 20 H s + 45 -0.151276 13 H s 46 -0.151276 14 H s + 24 0.132024 5 C py 29 -0.132024 6 C py + + Vector 25 Occ=1.000000D+00 E=-5.681424D-01 Symmetry=bu + MO Center= 2.4D-14, 9.8D-15, -2.1D-23, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.334305 3 C px 18 0.334305 4 C px + 31 0.251506 7 H s 32 -0.251506 8 H s + 24 -0.203061 5 C py 29 -0.203061 6 C py + 33 0.192304 9 H s 34 -0.192304 10 H s + 23 0.190748 5 C px 28 0.190748 6 C px + + Vector 26 Occ=1.000000D+00 E=-5.492919D-01 Symmetry=bu + MO Center= 5.1D-15, -2.5D-14, 1.1D-31, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.281360 15 C py 55 0.281360 16 C py + 37 0.220771 11 C px 42 0.220771 12 C px + 14 -0.214298 3 C py 19 -0.214298 4 C py + 24 0.198267 5 C py 29 0.198267 6 C py + 59 -0.180313 19 H s 60 0.180313 20 H s + + Vector 27 Occ=1.000000D+00 E=-5.351484D-01 Symmetry=ag + MO Center= -7.3D-16, -5.3D-15, 1.4D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.292081 15 C px 54 -0.292081 16 C px + 57 0.242951 17 H s 58 0.242951 18 H s + 37 -0.189598 11 C px 42 0.189598 12 C px + 14 -0.171016 3 C py 19 0.171016 4 C py + 24 0.170663 5 C py 29 -0.170663 6 C py + + Vector 28 Occ=1.000000D+00 E=-5.173619D-01 Symmetry=au + MO Center= 1.0D-15, 7.5D-15, 2.5D-16, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.335760 1 C pz 10 0.335760 2 C pz + 15 0.298615 3 C pz 20 0.298615 4 C pz + 25 0.299101 5 C pz 30 0.299101 6 C pz + 39 0.178320 11 C pz 44 0.178320 12 C pz + 51 0.082253 15 C pz 56 0.082253 16 C pz + + Vector 29 Occ=1.000000D+00 E=-4.994339D-01 Symmetry=bu + MO Center= 1.4D-15, 2.3D-15, -2.4D-31, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.256239 13 H s 46 -0.256239 14 H s + 57 0.240764 17 H s 58 -0.240764 18 H s + 37 -0.233080 11 C px 42 -0.233080 12 C px + 49 0.232064 15 C px 54 0.232064 16 C px + 4 0.215955 1 C py 9 0.215955 2 C py + + Vector 30 Occ=1.000000D+00 E=-4.917913D-01 Symmetry=ag + MO Center= 3.5D-17, 2.4D-16, 6.5D-17, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.254333 1 C py 9 -0.254333 2 C py + 14 -0.250401 3 C py 19 0.250401 4 C py + 33 -0.249495 9 H s 34 -0.249495 10 H s + 38 0.223252 11 C py 43 -0.223252 12 C py + 24 0.221300 5 C py 29 -0.221300 6 C py + + Vector 31 Occ=1.000000D+00 E=-4.811398D-01 Symmetry=ag + MO Center= -6.2D-18, 3.7D-16, -4.5D-18, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.268469 1 C px 8 -0.268469 2 C px + 23 0.262253 5 C px 28 -0.262253 6 C px + 31 -0.237953 7 H s 32 -0.237953 8 H s + 13 -0.213427 3 C px 18 0.213427 4 C px + 45 -0.195861 13 H s 46 -0.195861 14 H s + + Vector 32 Occ=1.000000D+00 E=-4.507965D-01 Symmetry=bg + MO Center= -1.1D-15, -1.0D-14, -9.0D-18, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.390136 11 C pz 44 0.390136 12 C pz + 5 0.360528 1 C pz 10 -0.360528 2 C pz + 51 -0.236386 15 C pz 56 0.236386 16 C pz + 25 -0.132973 5 C pz 30 0.132973 6 C pz + 15 0.130020 3 C pz 20 -0.130020 4 C pz + + Vector 33 Occ=1.000000D+00 E=-3.911602D-01 Symmetry=bg + MO Center= -3.3D-16, 1.1D-16, 1.4D-25, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.462059 3 C pz 20 -0.462059 4 C pz + 25 0.459179 5 C pz 30 -0.459179 6 C pz + + Vector 34 Occ=1.000000D+00 E=-3.887383D-01 Symmetry=au + MO Center= 2.8D-16, 6.4D-15, 2.4D-16, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.446267 11 C pz 44 0.446267 12 C pz + 51 0.370089 15 C pz 56 0.370089 16 C pz + 15 -0.195216 3 C pz 20 -0.195216 4 C pz + 25 -0.192201 5 C pz 30 -0.192201 6 C pz + + Vector 35 Occ=0.000000D+00 E=-3.004760D-01 Symmetry=bg + MO Center= 3.2D-16, -6.2D-15, 7.3D-19, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.382526 15 C pz 56 -0.382526 16 C pz + 5 0.377451 1 C pz 10 -0.377451 2 C pz + 39 0.258978 11 C pz 44 -0.258978 12 C pz + 25 -0.230918 5 C pz 30 0.230918 6 C pz + 15 0.221571 3 C pz 20 -0.221571 4 C pz + + Vector 36 Occ=0.000000D+00 E=-1.470203D-01 Symmetry=au + MO Center= -4.0D-16, 5.7D-15, 5.0D-19, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 -0.465917 15 C pz 56 -0.465917 16 C pz + 5 0.462167 1 C pz 10 0.462167 2 C pz + 25 -0.282231 5 C pz 30 -0.282231 6 C pz + 15 -0.215524 3 C pz 20 -0.215524 4 C pz + 39 0.193667 11 C pz 44 0.193667 12 C pz + + Vector 37 Occ=0.000000D+00 E=-1.034293D-01 Symmetry=au + MO Center= 1.8D-15, 7.2D-17, -1.6D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.586902 3 C pz 20 0.586902 4 C pz + 25 -0.547895 5 C pz 30 -0.547895 6 C pz + 5 -0.041553 1 C pz 10 -0.041553 2 C pz + + Vector 38 Occ=0.000000D+00 E=-7.365342D-02 Symmetry=bg + MO Center= -2.8D-15, -3.0D-16, 1.9D-18, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.546329 15 C pz 56 -0.546329 16 C pz + 39 -0.490628 11 C pz 44 0.490628 12 C pz + 15 -0.246423 3 C pz 20 0.246423 4 C pz + 25 0.237312 5 C pz 30 -0.237312 6 C pz + 5 0.036317 1 C pz 10 -0.036317 2 C pz + + Vector 39 Occ=0.000000D+00 E=-8.263563D-03 Symmetry=au + MO Center= 4.1D-16, 8.3D-16, -9.0D-18, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.527822 11 C pz 44 -0.527822 12 C pz + 5 0.479886 1 C pz 10 0.479886 2 C pz + 51 0.410510 15 C pz 56 0.410510 16 C pz + 25 -0.189866 5 C pz 30 -0.189866 6 C pz + 15 -0.154920 3 C pz 20 -0.154920 4 C pz + + Vector 40 Occ=0.000000D+00 E= 7.613877D-02 Symmetry=bg + MO Center= 8.4D-16, -4.2D-15, 4.4D-19, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.542343 1 C pz 10 -0.542343 2 C pz + 15 -0.460122 3 C pz 20 0.460122 4 C pz + 25 0.462364 5 C pz 30 -0.462364 6 C pz + 39 0.295326 11 C pz 44 -0.295326 12 C pz + 51 -0.170149 15 C pz 56 0.170149 16 C pz + + Vector 41 Occ=0.000000D+00 E= 1.421613D-01 Symmetry=ag + MO Center= 7.6D-15, 3.3D-14, -2.0D-17, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.466417 1 C s 7 0.466417 2 C s + 33 -0.401077 9 H s 34 -0.401077 10 H s + 31 -0.391553 7 H s 32 -0.391553 8 H s + 38 -0.369960 11 C py 43 0.369960 12 C py + 36 -0.334157 11 C s 41 -0.334157 12 C s + + Vector 42 Occ=0.000000D+00 E= 1.508757D-01 Symmetry=bu + MO Center= -1.0D-14, -2.0D-14, 3.5D-19, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.369374 13 H s 46 -0.369374 14 H s + 13 0.345945 3 C px 18 0.345945 4 C px + 37 0.331162 11 C px 42 0.331162 12 C px + 57 -0.318134 17 H s 58 0.318134 18 H s + 31 -0.308970 7 H s 32 0.308970 8 H s + + Vector 43 Occ=0.000000D+00 E= 1.811463D-01 Symmetry=bu + MO Center= 4.2D-15, -1.2D-14, -2.1D-19, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.585780 11 C s 41 -0.585780 12 C s + 4 0.460901 1 C py 9 0.460901 2 C py + 33 0.400004 9 H s 34 -0.400004 10 H s + 2 0.342347 1 C s 7 -0.342347 2 C s + 38 0.336102 11 C py 43 0.336102 12 C py + + Vector 44 Occ=0.000000D+00 E= 1.979357D-01 Symmetry=ag + MO Center= 2.6D-15, -5.6D-15, 2.1D-17, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.553933 13 H s 46 0.553933 14 H s + 12 0.473527 3 C s 17 0.473527 4 C s + 57 -0.374127 17 H s 58 -0.374127 18 H s + 36 -0.346216 11 C s 41 -0.346216 12 C s + 31 -0.317813 7 H s 32 -0.317813 8 H s + + Vector 45 Occ=0.000000D+00 E= 2.203487D-01 Symmetry=ag + MO Center= -1.3D-14, 1.5D-14, -3.6D-17, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.798708 5 C s 27 0.798708 6 C s + 48 0.499362 15 C s 53 0.499362 16 C s + 2 -0.453588 1 C s 7 -0.453588 2 C s + 57 -0.402268 17 H s 58 -0.402268 18 H s + 12 -0.378189 3 C s 17 -0.378189 4 C s + + Vector 46 Occ=0.000000D+00 E= 2.257456D-01 Symmetry=bu + MO Center= 2.0D-14, -2.1D-14, 2.9D-18, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.657299 5 C s 27 -0.657299 6 C s + 2 0.519662 1 C s 7 -0.519662 2 C s + 12 -0.509279 3 C s 17 0.509279 4 C s + 48 0.437550 15 C s 53 -0.437550 16 C s + 31 0.428914 7 H s 32 -0.428914 8 H s + + Vector 47 Occ=0.000000D+00 E= 2.420308D-01 Symmetry=bu + MO Center= -1.1D-14, 9.3D-15, -4.5D-19, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.497941 7 H s 32 -0.497941 8 H s + 45 0.490064 13 H s 46 -0.490064 14 H s + 36 -0.454628 11 C s 41 0.454628 12 C s + 59 0.434459 19 H s 60 -0.434459 20 H s + 50 0.340887 15 C py 55 0.340887 16 C py + + Vector 48 Occ=0.000000D+00 E= 2.463279D-01 Symmetry=ag + MO Center= 7.8D-15, -1.2D-14, 4.6D-17, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.733977 1 C s 7 0.733977 2 C s + 12 -0.670197 3 C s 17 -0.670197 4 C s + 36 -0.496803 11 C s 41 -0.496803 12 C s + 48 0.458166 15 C s 53 0.458166 16 C s + 31 0.352715 7 H s 32 0.352715 8 H s + + Vector 49 Occ=0.000000D+00 E= 2.700333D-01 Symmetry=bu + MO Center= 3.9D-15, 5.9D-15, -2.1D-19, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.788397 15 C s 53 -0.788397 16 C s + 57 -0.590008 17 H s 58 0.590008 18 H s + 36 -0.426799 11 C s 41 0.426799 12 C s + 12 0.364525 3 C s 17 -0.364525 4 C s + 33 0.363951 9 H s 34 -0.363951 10 H s + + Vector 50 Occ=0.000000D+00 E= 2.904648D-01 Symmetry=ag + MO Center= -6.1D-15, 7.4D-15, -1.5D-17, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 59 -0.570234 19 H s 60 -0.570234 20 H s + 22 -0.562454 5 C s 27 -0.562454 6 C s + 12 0.548632 3 C s 17 0.548632 4 C s + 48 0.548598 15 C s 53 0.548598 16 C s + 50 -0.407962 15 C py 55 0.407962 16 C py + + Vector 51 Occ=0.000000D+00 E= 3.235116D-01 Symmetry=ag + MO Center= -1.6D-15, 1.4D-15, -8.7D-18, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.618627 1 C py 9 -0.618627 2 C py + 36 -0.569430 11 C s 41 -0.569430 12 C s + 13 -0.448367 3 C px 18 0.448367 4 C px + 2 -0.350555 1 C s 7 -0.350555 2 C s + 23 -0.341530 5 C px 28 0.341530 6 C px + + Vector 52 Occ=0.000000D+00 E= 3.477299D-01 Symmetry=bu + MO Center= -9.5D-16, -5.4D-15, 1.2D-19, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.643811 3 C s 17 -0.643811 4 C s + 3 -0.550307 1 C px 8 -0.550307 2 C px + 24 -0.475389 5 C py 29 -0.475389 6 C py + 50 0.464002 15 C py 55 0.464002 16 C py + 59 0.379363 19 H s 60 -0.379363 20 H s + + Vector 53 Occ=0.000000D+00 E= 3.814970D-01 Symmetry=ag + MO Center= -9.1D-16, 5.8D-16, -1.8D-17, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.551267 9 H s 34 0.551267 10 H s + 13 0.545245 3 C px 18 -0.545245 4 C px + 23 -0.507240 5 C px 28 0.507240 6 C px + 31 -0.496936 7 H s 32 -0.496936 8 H s + 24 0.368056 5 C py 29 -0.368056 6 C py + + Vector 54 Occ=0.000000D+00 E= 4.000063D-01 Symmetry=bu + MO Center= -1.5D-15, -2.0D-16, -5.7D-18, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.711182 3 C py 19 0.711182 4 C py + 22 0.591264 5 C s 27 -0.591264 6 C s + 2 -0.433875 1 C s 7 0.433875 2 C s + 24 0.422807 5 C py 29 0.422807 6 C py + 36 -0.397282 11 C s 41 0.397282 12 C s + + Vector 55 Occ=0.000000D+00 E= 4.297925D-01 Symmetry=bu + MO Center= -6.3D-16, 2.1D-14, 9.5D-18, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 -0.550856 15 C px 54 -0.550856 16 C px + 2 0.546773 1 C s 7 -0.546773 2 C s + 38 0.463785 11 C py 43 0.463785 12 C py + 45 0.391558 13 H s 46 -0.391558 14 H s + 57 0.385223 17 H s 58 -0.385223 18 H s + + Vector 56 Occ=0.000000D+00 E= 4.407378D-01 Symmetry=ag + MO Center= -8.2D-16, -2.0D-14, -2.2D-17, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.559364 11 C px 42 -0.559364 12 C px + 50 -0.558669 15 C py 55 0.558669 16 C py + 14 0.422104 3 C py 19 -0.422104 4 C py + 59 -0.353220 19 H s 60 -0.353220 20 H s + 24 0.343087 5 C py 29 -0.343087 6 C py + + Vector 57 Occ=0.000000D+00 E= 4.815299D-01 Symmetry=ag + MO Center= 2.4D-15, 2.4D-14, 6.7D-18, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 0.665726 11 C py 43 -0.665726 12 C py + 49 -0.604996 15 C px 54 0.604996 16 C px + 24 -0.426644 5 C py 29 0.426644 6 C py + 4 -0.381073 1 C py 9 0.381073 2 C py + 14 -0.358411 3 C py 19 0.358411 4 C py + + Vector 58 Occ=0.000000D+00 E= 5.114574D-01 Symmetry=bu + MO Center= -1.1D-15, -1.2D-14, -4.0D-19, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.615897 11 C px 42 0.615897 12 C px + 50 -0.550172 15 C py 55 -0.550172 16 C py + 48 -0.532023 15 C s 53 0.532023 16 C s + 38 -0.460166 11 C py 43 -0.460166 12 C py + 36 0.457095 11 C s 41 -0.457095 12 C s + + Vector 59 Occ=0.000000D+00 E= 5.713391D-01 Symmetry=ag + MO Center= -9.2D-16, -9.0D-15, -1.5D-18, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.690790 1 C px 8 -0.690790 2 C px + 14 -0.535771 3 C py 19 0.535771 4 C py + 23 -0.434504 5 C px 28 0.434504 6 C px + 37 0.436310 11 C px 42 -0.436310 12 C px + 24 -0.410491 5 C py 29 0.410491 6 C py + + Vector 60 Occ=0.000000D+00 E= 5.848855D-01 Symmetry=bu + MO Center= 6.7D-16, 2.9D-15, 1.9D-20, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.644413 1 C py 9 0.644413 2 C py + 13 -0.568080 3 C px 18 -0.568080 4 C px + 23 0.497669 5 C px 28 0.497669 6 C px + 24 -0.392913 5 C py 29 -0.392913 6 C py + 22 -0.387322 5 C s 27 0.387322 6 C s + + Final MO vectors + ---------------- + + + global array: alpha evecs[1:60,1:60], handle: -995 + + 1 2 3 4 5 6 + ----------- ----------- ----------- ----------- ----------- ----------- + 1 0.70027 0.70029 -0.00991 0.00623 0.00578 0.00961 + 2 0.03127 0.03108 0.00758 -0.00410 -0.00467 -0.00669 + 3 -0.00005 0.00000 -0.00323 0.00483 -0.00404 -0.00211 + 4 -0.00102 -0.00075 -0.00239 0.00083 0.00261 0.00349 + 5 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 + 6 -0.70027 0.70029 0.00991 0.00623 -0.00578 0.00961 + 7 -0.03127 0.03108 -0.00758 -0.00410 0.00467 -0.00669 + 8 -0.00005 -0.00000 -0.00323 -0.00483 -0.00404 0.00211 + 9 -0.00102 0.00075 -0.00239 -0.00083 0.00261 -0.00349 + 10 0.00000 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29 30 + overlap 1.000 0.999 0.999 1.000 0.998 0.998 1.000 0.999 1.000 0.997 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 34 33 35 36 37 38 39 40 + overlap 0.997 0.997 0.990 1.000 0.996 0.991 1.000 0.994 0.998 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 48 47 49 50 + overlap 0.999 0.999 0.999 0.997 0.996 0.998 0.998 0.995 0.994 0.999 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 0.999 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7778 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2631.731379210398 -0.000000000000 0.000000000000 + -0.000000000000 390.819001468288 0.000000000000 + 0.000000000000 0.000000000000 3022.550380678686 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 1.000000 -35.000000 -34.000000 70.000000 + + 1 1 0 0 -0.000000 0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -32.088307 -138.903464 -137.980714 244.795872 + 2 1 1 0 -0.672812 3.818258 1.139957 -5.631027 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -6.463658 -767.762440 -735.664518 1496.963300 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -42.019876 -21.786617 -20.233259 0.000000 + + + Parallel integral file used 9 records with 0 large values + + + + ---------------------------- + Mulliken population analysis + ---------------------------- + + Alpha Spin S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 1.58378 1.49484 + 2 C 1.58378 1.49484 + 3 C 1.57880 1.44955 + 4 C 1.57880 1.44955 + 5 C 1.57805 1.45579 + 6 C 1.57805 1.45579 + 7 H 0.43571 0.00000 + 8 H 0.43571 0.00000 + 9 H 0.43762 0.00000 + 10 H 0.43762 0.00000 + 11 C 1.57515 1.41693 + 12 C 1.57515 1.41693 + 13 H 0.43877 0.00000 + 14 H 0.43877 0.00000 + 15 C 1.61193 1.59034 + 16 C 1.61193 1.59034 + 17 H 0.43100 0.00000 + 18 H 0.43100 0.00000 + 19 H 0.42175 0.00000 + 20 H 0.42175 0.00000 + + ----- Alpha Spin gross population on atoms ---- + + 1 C 6.0 3.07862 + 2 C 6.0 3.07862 + 3 C 6.0 3.02835 + 4 C 6.0 3.02835 + 5 C 6.0 3.03384 + 6 C 6.0 3.03384 + 7 H 1.0 0.43571 + 8 H 1.0 0.43571 + 9 H 1.0 0.43762 + 10 H 1.0 0.43762 + 11 C 6.0 2.99208 + 12 C 6.0 2.99208 + 13 H 1.0 0.43877 + 14 H 1.0 0.43877 + 15 C 6.0 3.20227 + 16 C 6.0 3.20227 + 17 H 1.0 0.43100 + 18 H 1.0 0.43100 + 19 H 1.0 0.42175 + 20 H 1.0 0.42175 + + Beta Spin S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 1.57022 1.29538 + 2 C 1.57022 1.29538 + 3 C 1.57994 1.43047 + 4 C 1.57994 1.43047 + 5 C 1.57849 1.42814 + 6 C 1.57849 1.42814 + 7 H 0.43692 0.00000 + 8 H 0.43692 0.00000 + 9 H 0.43920 0.00000 + 10 H 0.43920 0.00000 + 11 C 1.58410 1.46402 + 12 C 1.58410 1.46402 + 13 H 0.43669 0.00000 + 14 H 0.43669 0.00000 + 15 C 1.58990 1.28458 + 16 C 1.58990 1.28458 + 17 H 0.44539 0.00000 + 18 H 0.44539 0.00000 + 19 H 0.43656 0.00000 + 20 H 0.43656 0.00000 + + ----- Beta Spin gross population on atoms ---- + + 1 C 6.0 2.86560 + 2 C 6.0 2.86560 + 3 C 6.0 3.01041 + 4 C 6.0 3.01041 + 5 C 6.0 3.00663 + 6 C 6.0 3.00663 + 7 H 1.0 0.43692 + 8 H 1.0 0.43692 + 9 H 1.0 0.43920 + 10 H 1.0 0.43920 + 11 C 6.0 3.04812 + 12 C 6.0 3.04812 + 13 H 1.0 0.43669 + 14 H 1.0 0.43669 + 15 C 6.0 2.87448 + 16 C 6.0 2.87448 + 17 H 1.0 0.44539 + 18 H 1.0 0.44539 + 19 H 1.0 0.43656 + 20 H 1.0 0.43656 + + Total S,P,D,... shell population + -------------------------------- + Atom S P + -------------------------------------------------------------------------------------- + 1 C 3.15401 2.79021 + 2 C 3.15401 2.79021 + 3 C 3.15874 2.88002 + 4 C 3.15874 2.88002 + 5 C 3.15654 2.88393 + 6 C 3.15654 2.88393 + 7 H 0.87264 0.00000 + 8 H 0.87264 0.00000 + 9 H 0.87682 0.00000 + 10 H 0.87682 0.00000 + 11 C 3.15925 2.88095 + 12 C 3.15925 2.88095 + 13 H 0.87546 0.00000 + 14 H 0.87546 0.00000 + 15 C 3.20183 2.87493 + 16 C 3.20183 2.87493 + 17 H 0.87638 0.00000 + 18 H 0.87638 0.00000 + 19 H 0.85830 0.00000 + 20 H 0.85830 0.00000 + + ----- Total gross population on atoms ---- + + 1 C 6.0 5.94422 + 2 C 6.0 5.94422 + 3 C 6.0 6.03876 + 4 C 6.0 6.03876 + 5 C 6.0 6.04047 + 6 C 6.0 6.04047 + 7 H 1.0 0.87264 + 8 H 1.0 0.87264 + 9 H 1.0 0.87682 + 10 H 1.0 0.87682 + 11 C 6.0 6.04020 + 12 C 6.0 6.04020 + 13 H 1.0 0.87546 + 14 H 1.0 0.87546 + 15 C 6.0 6.07675 + 16 C 6.0 6.07675 + 17 H 1.0 0.87638 + 18 H 1.0 0.87638 + 19 H 1.0 0.85830 + 20 H 1.0 0.85830 + + ----- Atomic spin population ----- + + 1 C 6.0 0.21302 + 2 C 6.0 0.21302 + 3 C 6.0 0.01793 + 4 C 6.0 0.01793 + 5 C 6.0 0.02721 + 6 C 6.0 0.02721 + 7 H 1.0 -0.00121 + 8 H 1.0 -0.00121 + 9 H 1.0 -0.00158 + 10 H 1.0 -0.00158 + 11 C 6.0 -0.05604 + 12 C 6.0 -0.05604 + 13 H 1.0 0.00208 + 14 H 1.0 0.00208 + 15 C 6.0 0.32779 + 16 C 6.0 0.32779 + 17 H 1.0 -0.01439 + 18 H 1.0 -0.01439 + 19 H 1.0 -0.01481 + 20 H 1.0 -0.01481 + + ----- Bond indices ----- + 1- 1 0.00000 1- 2 0.04997 1- 3 1.26324 1- 4 0.01795 1- 5 0.01920 1- 6 1.26226 1- 7 0.00417 1- 8 0.00717 + 2- 1 0.04997 2- 2 0.00000 2- 3 0.01795 2- 4 1.26324 2- 5 1.26226 2- 6 0.01920 2- 7 0.00717 2- 8 0.00417 + 3- 1 1.26324 3- 2 0.01795 3- 3 0.00000 3- 4 0.07130 3- 5 1.55327 3- 6 0.00906 3- 7 0.95236 3- 8 0.00018 + 4- 1 0.01795 4- 2 1.26324 4- 3 0.07130 4- 4 0.00000 4- 5 0.00906 4- 6 1.55327 4- 7 0.00018 4- 8 0.95236 + 5- 1 0.01920 5- 2 1.26226 5- 3 1.55327 5- 4 0.00906 5- 5 0.00000 5- 6 0.07238 5- 7 0.00296 5- 8 0.00702 + 6- 1 1.26226 6- 2 0.01920 6- 3 0.00906 6- 4 1.55327 6- 5 0.07238 6- 6 0.00000 6- 7 0.00702 6- 8 0.00296 + 7- 1 0.00417 7- 2 0.00717 7- 3 0.95236 7- 4 0.00018 7- 5 0.00296 7- 6 0.00702 7- 7 0.00000 7- 8 0.00008 + 8- 1 0.00717 8- 2 0.00417 8- 3 0.00018 8- 4 0.95236 8- 5 0.00702 8- 6 0.00296 8- 7 0.00008 8- 8 0.00000 + 9- 1 0.00716 9- 2 0.00413 9- 3 0.00288 9- 4 0.00709 9- 5 0.95163 9- 6 0.00017 9- 7 0.00313 9- 8 0.00119 + 10- 1 0.00413 10- 2 0.00716 10- 3 0.00709 10- 4 0.00288 10- 5 0.00017 10- 6 0.95163 10- 7 0.00119 10- 8 0.00313 + 11- 1 0.01648 11- 2 1.16859 11- 3 0.02459 11- 4 0.00964 11- 5 0.00923 11- 6 0.02276 11- 7 0.00090 11- 8 0.00280 + 12- 1 1.16859 12- 2 0.01648 12- 3 0.00964 12- 4 0.02459 12- 5 0.02276 12- 6 0.00923 12- 7 0.00280 12- 8 0.00090 + 13- 1 0.00003 13- 2 0.00540 13- 3 0.00077 13- 4 0.00198 13- 5 0.00588 13- 6 0.00007 13- 7 0.00027 13- 8 0.00128 + 14- 1 0.00540 14- 2 0.00003 14- 3 0.00198 14- 4 0.00077 14- 5 0.00007 14- 6 0.00588 14- 7 0.00128 14- 8 0.00027 + 15- 1 0.02148 15- 2 0.05865 15- 3 0.01637 15- 4 0.02377 15- 5 0.02068 15- 6 0.01952 15- 7 0.00002 15- 8 0.00010 + 16- 1 0.05865 16- 2 0.02148 16- 3 0.02377 16- 4 0.01637 16- 5 0.01952 16- 6 0.02068 16- 7 0.00010 16- 8 0.00002 + 17- 1 0.00000 17- 2 0.00460 17- 3 0.00012 17- 4 0.00012 17- 5 0.00034 17- 6 0.00002 17- 7 0.00002 17- 8 0.00002 + 18- 1 0.00460 18- 2 0.00000 18- 3 0.00012 18- 4 0.00012 18- 5 0.00002 18- 6 0.00034 18- 7 0.00002 18- 8 0.00002 + 19- 1 0.00003 19- 2 0.01072 19- 3 0.00001 19- 4 0.00074 19- 5 0.00036 19- 6 0.00024 19- 7 0.00002 19- 8 0.00007 + 20- 1 0.01072 20- 2 0.00003 20- 3 0.00074 20- 4 0.00001 20- 5 0.00024 20- 6 0.00036 20- 7 0.00007 20- 8 0.00002 + 1- 9 0.00716 1-10 0.00413 1-11 0.01648 1-12 1.16859 1-13 0.00003 1-14 0.00540 1-15 0.02148 1-16 0.05865 + 2- 9 0.00413 2-10 0.00716 2-11 1.16859 2-12 0.01648 2-13 0.00540 2-14 0.00003 2-15 0.05865 2-16 0.02148 + 3- 9 0.00288 3-10 0.00709 3-11 0.02459 3-12 0.00964 3-13 0.00077 3-14 0.00198 3-15 0.01637 3-16 0.02377 + 4- 9 0.00709 4-10 0.00288 4-11 0.00964 4-12 0.02459 4-13 0.00198 4-14 0.00077 4-15 0.02377 4-16 0.01637 + 5- 9 0.95163 5-10 0.00017 5-11 0.00923 5-12 0.02276 5-13 0.00588 5-14 0.00007 5-15 0.02068 5-16 0.01952 + 6- 9 0.00017 6-10 0.95163 6-11 0.02276 6-12 0.00923 6-13 0.00007 6-14 0.00588 6-15 0.01952 6-16 0.02068 + 7- 9 0.00313 7-10 0.00119 7-11 0.00090 7-12 0.00280 7-13 0.00027 7-14 0.00128 7-15 0.00002 7-16 0.00010 + 8- 9 0.00119 8-10 0.00313 8-11 0.00280 8-12 0.00090 8-13 0.00128 8-14 0.00027 8-15 0.00010 8-16 0.00002 + 9- 9 0.00000 9-10 0.00008 9-11 0.00308 9-12 0.00085 9-13 0.00011 9-14 0.00004 9-15 0.00043 9-16 0.00015 + 10- 9 0.00008 10-10 0.00000 10-11 0.00085 10-12 0.00308 10-13 0.00004 10-14 0.00011 10-15 0.00015 10-16 0.00043 + 11- 9 0.00308 11-10 0.00085 11-11 0.00000 11-12 0.01397 11-13 0.95004 11-14 0.00000 11-15 1.70492 11-16 0.02004 + 12- 9 0.00085 12-10 0.00308 12-11 0.01397 12-12 0.00000 12-13 0.00000 12-14 0.95004 12-15 0.02004 12-16 1.70492 + 13- 9 0.00011 13-10 0.00004 13-11 0.95004 13-12 0.00000 13-13 0.00000 13-14 0.00000 13-15 0.00235 13-16 0.00000 + 14- 9 0.00004 14-10 0.00011 14-11 0.00000 14-12 0.95004 14-13 0.00000 14-14 0.00000 14-15 0.00000 14-16 0.00235 + 15- 9 0.00043 15-10 0.00015 15-11 1.70492 15-12 0.02004 15-13 0.00235 15-14 0.00000 15-15 0.00000 15-16 0.02684 + 16- 9 0.00015 16-10 0.00043 16-11 0.02004 16-12 1.70492 16-13 0.00000 16-14 0.00235 16-15 0.02684 16-16 0.00000 + 17- 9 0.00250 17-10 0.00001 17-11 0.00368 17-12 0.00000 17-13 0.01172 17-14 0.00000 17-15 0.95731 17-16 0.00000 + 18- 9 0.00001 18-10 0.00250 18-11 0.00000 18-12 0.00368 18-13 0.00000 18-14 0.01172 18-15 0.00000 18-16 0.95731 + 19- 9 0.00013 19-10 0.00007 19-11 0.00280 19-12 0.00000 19-13 0.00454 19-14 0.00000 19-15 0.95593 19-16 0.00000 + 20- 9 0.00007 20-10 0.00013 20-11 0.00000 20-12 0.00280 20-13 0.00000 20-14 0.00454 20-15 0.00000 20-16 0.95593 + 1-17 0.00000 1-18 0.00460 1-19 0.00003 1-20 0.01072 + 2-17 0.00460 2-18 0.00000 2-19 0.01072 2-20 0.00003 + 3-17 0.00012 3-18 0.00012 3-19 0.00001 3-20 0.00074 + 4-17 0.00012 4-18 0.00012 4-19 0.00074 4-20 0.00001 + 5-17 0.00034 5-18 0.00002 5-19 0.00036 5-20 0.00024 + 6-17 0.00002 6-18 0.00034 6-19 0.00024 6-20 0.00036 + 7-17 0.00002 7-18 0.00002 7-19 0.00002 7-20 0.00007 + 8-17 0.00002 8-18 0.00002 8-19 0.00007 8-20 0.00002 + 9-17 0.00250 9-18 0.00001 9-19 0.00013 9-20 0.00007 + 10-17 0.00001 10-18 0.00250 10-19 0.00007 10-20 0.00013 + 11-17 0.00368 11-18 0.00000 11-19 0.00280 11-20 0.00000 + 12-17 0.00000 12-18 0.00368 12-19 0.00000 12-20 0.00280 + 13-17 0.01172 13-18 0.00000 13-19 0.00454 13-20 0.00000 + 14-17 0.00000 14-18 0.01172 14-19 0.00000 14-20 0.00454 + 15-17 0.95731 15-18 0.00000 15-19 0.95593 15-20 0.00000 + 16-17 0.00000 16-18 0.95731 16-19 0.00000 16-20 0.95593 + 17-17 0.00000 17-18 0.00000 17-19 0.00404 17-20 0.00000 + 18-17 0.00000 18-18 0.00000 18-19 0.00000 18-20 0.00404 + 19-17 0.00404 19-18 0.00000 19-19 0.00000 19-20 0.00000 + 20-17 0.00000 20-18 0.00404 20-19 0.00000 20-20 0.00000 + + Large bond indices + ------------------ + 1 C - 3 C 1.26324 + 1 C - 6 C 1.26226 + 1 C - 12 C 1.16859 + 2 C - 4 C 1.26324 + 2 C - 5 C 1.26226 + 2 C - 11 C 1.16859 + 3 C - 5 C 1.55327 + 3 C - 7 H 0.95236 + 4 C - 6 C 1.55327 + 4 C - 8 H 0.95236 + 5 C - 9 H 0.95163 + 6 C - 10 H 0.95163 + 11 C - 13 H 0.95004 + 11 C - 15 C 1.70492 + 12 C - 14 H 0.95004 + 12 C - 16 C 1.70492 + 15 C - 17 H 0.95731 + 15 C - 19 H 0.95593 + 16 C - 18 H 0.95731 + 16 C - 20 H 0.95593 + + Free electrons Valency + Number of Sum of + Bond indices - Bond indices + Valency Free electrons Bond indices =Mulliken charge = Net spin population + 1 C 3.95709 2.02298 3.92124 5.94422 0.03585 + 2 C 3.95709 2.02298 3.92124 5.94422 0.03585 + 3 C 3.95608 2.08332 3.95544 6.03876 0.00064 + 4 C 3.95608 2.08332 3.95544 6.03876 0.00064 + 5 C 3.95814 2.08341 3.95706 6.04047 0.00108 + 6 C 3.95814 2.08341 3.95706 6.04047 0.00108 + 7 H 0.98378 -0.11114 0.98378 0.87264 0.00000 + 8 H 0.98378 -0.11114 0.98378 0.87264 0.00000 + 9 H 0.98483 -0.10801 0.98482 0.87682 0.00000 + 10 H 0.98483 -0.10801 0.98482 0.87682 0.00000 + 11 C 3.95561 2.08582 3.95438 6.04020 0.00122 + 12 C 3.95561 2.08582 3.95438 6.04020 0.00122 + 13 H 0.98449 -0.10902 0.98449 0.87546 0.00000 + 14 H 0.98449 -0.10902 0.98449 0.87546 0.00000 + 15 C 3.91092 2.24818 3.82858 6.07675 0.08235 + 16 C 3.91092 2.24818 3.82858 6.07675 0.08235 + 17 H 0.98472 -0.10813 0.98451 0.87638 0.00021 + 18 H 0.98472 -0.10813 0.98451 0.87638 0.00021 + 19 H 0.97992 -0.12140 0.97970 0.85830 0.00022 + 20 H 0.97992 -0.12140 0.97970 0.85830 0.00022 + + Task times cpu: 11.4s wall: 12.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 1431 1431 1.23e+05 3243 1.03e+05 84 0 5254 +number of processes/call -6.27e+13 4.82e+13 5.45e+11 0.00e+00 0.00e+00 +bytes total: 3.48e+07 6.14e+06 1.96e+07 2.00e+02 0.00e+00 4.20e+04 +bytes remote: 2.39e+07 2.55e+06 1.41e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 475936 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 22 57 + current total bytes 0 0 + maximum total bytes 16151192 22521144 + maximum total K-bytes 16152 22522 + maximum total M-bytes 17 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 11.5s wall: 12.1s diff --git a/data/NWChem/basicNWChem7.0/water_ccsd(t).in b/data/NWChem/basicNWChem7.0/water_ccsd(t).in new file mode 100644 index 000000000..d8ea31268 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/water_ccsd(t).in @@ -0,0 +1,18 @@ + start water + title "water" + + geometry units angstroms + zmatrix + O + H1 O 0.99 + H2 O 0.99 H1 106.0 + end + end + basis + * library sto-3g + end + tce + ccsd(t) + end + task tce energy + diff --git a/data/NWChem/basicNWChem7.0/water_ccsd(t).out b/data/NWChem/basicNWChem7.0/water_ccsd(t).out new file mode 100644 index 000000000..9ed88e933 --- /dev/null +++ b/data/NWChem/basicNWChem7.0/water_ccsd(t).out @@ -0,0 +1,710 @@ + argument 1 = water_ccsd(t).in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:28:22 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = water_ccsd(t).in + prefix = water. + data base = ./water.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107196 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + water + ----- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.11915937 0.00000000 0.00000000 + 2 H1 1.0000 0.47663750 -0.79064915 0.00000000 + 3 H2 1.0000 0.47663750 0.79064915 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H1 1.007825 + H2 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.8870069045 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 2 1 0.99000 + 2 Stretch 3 1 0.99000 + 3 Bend 3 1 2 106.00000 + + + XYZ format geometry + ------------------- + 3 + geometry + O -0.11915937 0.00000000 0.00000000 + H1 0.47663750 -0.79064915 0.00000000 + H2 0.47663750 0.79064915 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H1 | 1 O | 1.87083 | 0.99000 + 3 H2 | 1 O | 1.87083 | 0.99000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H1 | 1 O | 3 H2 | 106.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30709320E+02 0.154329 + 1 S 2.38088610E+01 0.535328 + 1 S 6.44360830E+00 0.444635 + + 2 S 5.03315130E+00 -0.099967 + 2 S 1.16959610E+00 0.399513 + 2 S 3.80389000E-01 0.700115 + + 3 P 5.03315130E+00 0.155916 + 3 P 1.16959610E+00 0.607684 + 3 P 3.80389000E-01 0.391957 + + H1 (Hydrogen) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + H2 (Hydrogen) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O sto-3g 3 5 2s1p + H1 sto-3g 1 1 1s + H2 sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./water.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O sto-3g 3 5 2s1p + H1 sto-3g 1 1 1s + H2 sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + a' 6 + a" 1 + + + Forming initial guess at 0.0s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -74.71095592 + + Non-variational initial energy + ------------------------------ + + Total energy = -74.600404 + 1-e energy = -121.237645 + 2-e energy = 37.750235 + HOMO = -0.250874 + LUMO = 0.465222 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./water.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9231294979 6.62D-01 5.58D-01 0.1 + 2 -74.9634153745 1.36D-01 9.86D-02 0.1 + 3 -74.9643271715 3.30D-03 3.07D-03 0.1 + 4 -74.9643287681 1.06D-05 9.13D-06 0.1 + + + Final RHF results + ------------------ + + Total SCF energy = -74.964328768121 + One-electron energy = -121.840171203716 + Two-electron energy = 37.988835531076 + Nuclear repulsion energy = 8.887006904519 + + Time for solution = 0.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' + + Final eigenvalues + ----------------- + + 1 + 1 -20.2438 + 2 -1.2506 + 3 -0.6032 + 4 -0.4455 + 5 -0.3882 + 6 0.5707 + 7 0.7086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.250645D+00 Symmetry=a' + MO Center= 5.9D-02, 1.4D-13, 1.2D-17, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.845881 1 O s 1 -0.234218 1 O s + 6 0.156450 2 H s 7 0.156450 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.031664D-01 Symmetry=a' + MO Center= 1.5D-01, -6.0D-13, 1.5D-30, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.603305 1 O py 6 -0.446376 2 H s + 7 0.446376 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.454698D-01 Symmetry=a' + MO Center= -1.4D-01, -4.5D-13, -6.1D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.774267 1 O px 2 -0.521395 1 O s + 6 0.289063 2 H s 7 0.289063 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.882145D-01 Symmetry=a" + MO Center= -1.2D-01, 1.1D-17, 4.7D-17, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.000000 1 O pz + + Vector 6 Occ=0.000000D+00 E= 5.707483D-01 Symmetry=a' + MO Center= 3.9D-01, -5.0D-12, 2.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832527 1 O s 6 -0.775801 2 H s + 7 -0.775801 3 H s 3 0.732626 1 O px + + Vector 7 Occ=0.000000D+00 E= 7.085917D-01 Symmetry=a' + MO Center= 2.3D-01, 5.9D-12, 6.0D-29, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.976484 1 O py 6 0.808916 2 H s + 7 -0.808916 3 H s + + + center of mass + -------------- + x = -0.09917438 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.499667433282 -0.000000000000 0.000000000000 + -0.000000000000 2.269153198409 0.000000000000 + 0.000000000000 0.000000000000 6.768820631691 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.34 2.00 1.84 4.51 + 2 H 1 0.83 0.83 + 3 H 1 0.83 0.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.658406 0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.027790 0.000000 2.028215 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.193229 0.000000 4.464731 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.551067 0.000000 0.000000 + + + Parallel integral file used 4 records with 0 large values + + NWChem Extensible Many-Electron Theory Module + --------------------------------------------- + + ====================================================== + This portion of the program was automatically + generated by a Tensor Contraction Engine (TCE). + The development of this portion of the program + and TCE was supported by US Department of Energy, + Office of Science, Office of Basic Energy Science. + TCE is a product of Battelle and PNNL. + Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). + ====================================================== + + water + + + General Information + ------------------- + Number of processors : 4 + Wavefunction type : Restricted Hartree-Fock + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + No. of orbitals : 14 + Alpha orbitals : 7 + Beta orbitals : 7 + Alpha frozen cores : 0 + Beta frozen cores : 0 + Alpha frozen virtuals : 0 + Beta frozen virtuals : 0 + Spin multiplicity : singlet + Number of AO functions : 7 + Number of AO shells : 5 + Use of symmetry is : on + Symmetry adaption is : on + Schwarz screening : 0.10D-09 + + Correlation Information + ----------------------- + Calculation type : Coupled-cluster singles & doubles w/ perturbation + Perturbative correction : (T) + Max iterations : 100 + Residual threshold : 0.10D-06 + T(0) DIIS level shift : 0.00D+00 + L(0) DIIS level shift : 0.00D+00 + T(1) DIIS level shift : 0.00D+00 + L(1) DIIS level shift : 0.00D+00 + T(R) DIIS level shift : 0.00D+00 + T(I) DIIS level shift : 0.00D+00 + CC-T/L Amplitude update : 5-th order DIIS + I/O scheme : Global Array Library + L-threshold : 0.10D-06 + EOM-threshold : 0.10D-06 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F + quantumc: F + qrotation: F + pwtce: F + qducc: F + nacto: 0 + nrotv: 0 + nrot: 0 + + Memory Information + ------------------ + Available GA space size is 104857551 doubles + Available MA space size is 26213660 doubles + + Maximum block size 24 doubles + + tile_dim = 4 + + Block Spin Irrep Size Offset Alpha + ------------------------------------------------- + 1 alpha a' 4 doubles 0 1 + 2 alpha a" 1 doubles 4 2 + 3 beta a' 4 doubles 5 1 + 4 beta a" 1 doubles 9 2 + 5 alpha a' 2 doubles 10 5 + 6 beta a' 2 doubles 12 5 + + Global array virtual files algorithm will be used + + Parallel file system coherency ......... OK + + #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./water.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Fock matrix recomputed + 1-e file size = 37 + 1-e file name = ./water.f1 + Cpu & wall time / sec 0.0 0.0 + + tce_ao2e: fast2e=1 + half-transformed integrals in memory + + 2-e (intermediate) file size = 5831 + 2-e (intermediate) file name = ./water.v2i + Cpu & wall time / sec 0.0 0.0 + + tce_mo2e: fast2e=1 + 2-e integrals stored in memory + + 2-e file size = 2390 + 2-e file name = ./water.v2 + Cpu & wall time / sec 0.0 0.0 + T1-number-of-tasks 1 + + t1 file size = 8 + t1 file name = ./water.t1 + t1 file handle = -999 + T2-number-of-boxes 4 + + t2 file size = 136 + t2 file name = ./water.t2 + t2 file handle = -996 +CCSD iterations + --------------------------------------------------------- + Iter Residuum Correlation Cpu Wall + --------------------------------------------------------- +NEW TASK SCHEDULING +CCSD_T1_NTS --- OK +CCSD_T2_NTS --- OK + 1 0.0920495746755 -0.0380400906888 0.0 0.0 + 2 0.0327809448014 -0.0483582016482 0.0 0.0 + 3 0.0130397422560 -0.0515376251745 0.0 0.0 + 4 0.0055100075130 -0.0526698899680 0.0 0.0 + 5 0.0024425799129 -0.0531093782101 0.0 0.0 + MICROCYCLE DIIS UPDATE: 5 5 + 6 0.0000746366811 -0.0534292411166 0.0 0.0 + 7 0.0000248085446 -0.0534287715874 0.0 0.0 + 8 0.0000119958916 -0.0534290587485 0.0 0.0 + 9 0.0000060344303 -0.0534292081293 0.0 0.0 + 10 0.0000030784218 -0.0534292874613 0.0 0.0 + MICROCYCLE DIIS UPDATE: 10 5 + 11 0.0000002285216 -0.0534293712898 0.0 0.0 + 12 0.0000000797694 -0.0534293880032 0.0 0.0 + ----------------------------------------------------------------- + Iterations converged + CCSD correlation energy / hartree = -0.053429388003235 + CCSD total energy / hartree = -75.017758156124472 + + Singles contributions + + Doubles contributions + CCSD(T) + Using plain CCSD(T) code + total no. of tasks 5 + total no. of tasks / no. procs 1 + wl_min 32 1.8 + wl_max 512 2.8 + thresh for no. of tasks 5 +0task 2 done 40% at 0.0 sec, (size)^1/6= 2.8 + + CCSD[T] correction energy / hartree = -0.000088830388400 + CCSD[T] correlation energy / hartree = -0.053518218391636 + CCSD[T] total energy / hartree = -75.017846986512879 + CCSD(T) correction energy / hartree = -0.000076702788770 + CCSD(T) correlation energy / hartree = -0.053506090792006 + CCSD(T) total energy / hartree = -75.017834858913247 + Cpu & wall time / sec 0.0 0.0 + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.3s wall: 0.5s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 840 840 2996 832 1726 0 0 2417 +number of processes/call 2.83e+14 2.89e+13 4.98e+12 0.00e+00 0.00e+00 +bytes total: 7.75e+05 1.53e+05 4.37e+05 0.00e+00 0.00e+00 1.93e+04 +bytes remote: 4.52e+05 5.66e+04 2.80e+05 0.00e+00 0.00e+00 1.14e+04 +Max memory consumed for GA by this process: 16960 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 36 + current total bytes 0 0 + maximum total bytes 1054152 22509224 + maximum total K-bytes 1055 22510 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 0.3s wall: 0.5s diff --git a/data/NWChem/basicNWChem7.0/water_mp2.in b/data/NWChem/basicNWChem7.0/water_mp2.in new file mode 100644 index 000000000..1a276b5ae --- /dev/null +++ b/data/NWChem/basicNWChem7.0/water_mp2.in @@ -0,0 +1,15 @@ + start water + title "water" + + geometry units angstroms + zmatrix + O + H1 O 0.99 + H2 O 0.99 H1 106.0 + end + end + basis + * library sto-3g + end + task mp2 + diff --git a/data/NWChem/basicNWChem7.0/water_mp2.out b/data/NWChem/basicNWChem7.0/water_mp2.out new file mode 100644 index 000000000..fdf4c1e6f --- /dev/null +++ b/data/NWChem/basicNWChem7.0/water_mp2.out @@ -0,0 +1,602 @@ + argument 1 = water_mp2.in + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2019 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = smp-n17.sam.pitt.edu + program = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0/bin/LINUX64/nwchem + date = Tue Sep 20 18:28:23 2022 + + compiled = Wed_May_13_13:33:26_2020 + source = /ihome/kjordan/shu8/software/source/nwchem/nwchem-7.0.0 + nwchem branch = 7.0.0 + nwchem revision = N/A + ga revision = 5.7.1 + use scalapack = F + input = water_mp2.in + prefix = water. + data base = ./water.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107198 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428793 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + water + ----- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.11915937 0.00000000 0.00000000 + 2 H1 1.0000 0.47663750 -0.79064915 0.00000000 + 3 H2 1.0000 0.47663750 0.79064915 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H1 1.007825 + H2 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.8870069045 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (user) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 2 1 0.99000 + 2 Stretch 3 1 0.99000 + 3 Bend 3 1 2 106.00000 + + + XYZ format geometry + ------------------- + 3 + geometry + O -0.11915937 0.00000000 0.00000000 + H1 0.47663750 -0.79064915 0.00000000 + H2 0.47663750 0.79064915 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H1 | 1 O | 1.87083 | 0.99000 + 3 H2 | 1 O | 1.87083 | 0.99000 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H1 | 1 O | 3 H2 | 106.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * sto-3g on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30709320E+02 0.154329 + 1 S 2.38088610E+01 0.535328 + 1 S 6.44360830E+00 0.444635 + + 2 S 5.03315130E+00 -0.099967 + 2 S 1.16959610E+00 0.399513 + 2 S 3.80389000E-01 0.700115 + + 3 P 5.03315130E+00 0.155916 + 3 P 1.16959610E+00 0.607684 + 3 P 3.80389000E-01 0.391957 + + H1 (Hydrogen) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + H2 (Hydrogen) + ------------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.42525091E+00 0.154329 + 1 S 6.23913730E-01 0.535328 + 1 S 1.68855400E-01 0.444635 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O sto-3g 3 5 2s1p + H1 sto-3g 1 1 1s + H2 sto-3g 1 1 1s + + + NWChem SCF Module + ----------------- + + + water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = ./water.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O sto-3g 3 5 2s1p + H1 sto-3g 1 1 1s + H2 sto-3g 1 1 1s + + + Symmetry analysis of basis + -------------------------- + + a' 6 + a" 1 + + + Forming initial guess at 0.0s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -74.71095592 + + Non-variational initial energy + ------------------------------ + + Total energy = -74.600404 + 1-e energy = -121.237645 + 2-e energy = 37.750235 + HOMO = -0.250874 + LUMO = 0.465222 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' + + + Starting SCF solution at 0.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./water.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 507871 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9231294979 6.62D-01 5.58D-01 0.0 + 2 -74.9634153745 1.36D-01 9.86D-02 0.1 + 3 -74.9643271715 3.30D-03 3.07D-03 0.1 + 4 -74.9643287681 1.06D-05 9.13D-06 0.1 + 5 -74.9643287681 1.42D-08 1.22D-08 0.1 + + + Final RHF results + ------------------ + + Total SCF energy = -74.964328768125 + One-electron energy = -121.840170361012 + Two-electron energy = 37.988834688368 + Nuclear repulsion energy = 8.887006904519 + + Time for solution = 0.1s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' + + Final eigenvalues + ----------------- + + 1 + 1 -20.2438 + 2 -1.2506 + 3 -0.6032 + 4 -0.4455 + 5 -0.3882 + 6 0.5707 + 7 0.7086 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.250645D+00 Symmetry=a' + MO Center= 5.9D-02, 1.4D-13, 1.2D-17, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.845882 1 O s 1 -0.234218 1 O s + 6 0.156449 2 H s 7 0.156449 3 H s + + Vector 3 Occ=2.000000D+00 E=-6.031663D-01 Symmetry=a' + MO Center= 1.5D-01, -6.0D-13, 1.5D-30, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.603305 1 O py 6 -0.446377 2 H s + 7 0.446377 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.454699D-01 Symmetry=a' + MO Center= -1.4D-01, -4.5D-13, -6.1D-17, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.774267 1 O px 2 -0.521395 1 O s + 6 0.289064 2 H s 7 0.289064 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.882146D-01 Symmetry=a" + MO Center= -1.2D-01, 1.1D-17, 4.7D-17, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.000000 1 O pz + + Vector 6 Occ=0.000000D+00 E= 5.707483D-01 Symmetry=a' + MO Center= 3.9D-01, -5.0D-12, 2.2D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.832525 1 O s 6 -0.775801 2 H s + 7 -0.775801 3 H s 3 0.732626 1 O px + + Vector 7 Occ=0.000000D+00 E= 7.085916D-01 Symmetry=a' + MO Center= 2.3D-01, 5.9D-12, 6.0D-29, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.976485 1 O py 6 0.808916 2 H s + 7 -0.808916 3 H s + + + center of mass + -------------- + x = -0.09917438 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.499667433282 -0.000000000000 0.000000000000 + -0.000000000000 2.269153198409 0.000000000000 + 0.000000000000 0.000000000000 6.768820631691 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.34 2.00 1.84 4.51 + 2 H 1 0.83 0.83 + 3 H 1 0.83 0.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.658404 0.000000 -0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -4.027790 0.000000 2.028215 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -3.193231 0.000000 4.464731 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.551067 0.000000 0.000000 + + + Parallel integral file used 4 records with 0 large values + + NWChem MP2 Semi-direct Energy/Gradient Module + --------------------------------------------- + + + water + + + Basis functions = 7 + Molecular orbitals = 7 + Frozen core = 0 + Frozen virtuals = 0 + Active alpha occupied = 5 + Active beta occupied = 5 + Active alpha virtual = 2 + Active beta virtual = 2 + Use MO symmetry = T + Use skeleton AO sym = T + + AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 + + GA uses MA = F GA memory limited = T + + Available: + local mem= 2.62D+07 + global mem= 2.62D+07 + local disk= 3.50D+10 + mp2_memr nvloc 1 + nvloc new 1 + 1 passes of 5: 142678 116 578. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.2s + vrange nnbf 28 +Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 35.9 Mb/s + Done moints_semi at 0.2s + Done maket at 0.2s + Done multipass loop at 0.2s + + + ------------------------------------------- + SCF energy -74.964328768125 + Correlation energy -0.038049932200 + Singlet pairs -0.034770106144 + Triplet pairs -0.003279826056 + Total MP2 energy -75.002378700325 + ------------------------------------------- + + + + --------------------------------------------------- + Spin Component Scaled (SCS) MP2 + Same spin pairs -0.002186550704 + Same spin scaling factor 0.333333333333 + Opposite spin pairs -0.035863381496 + Opposite spin scaling fact. 1.200000000000 + SCS-MP2 correlation energy -0.043764908030 + Total SCS-MP2 energy -75.008093676155 + --------------------------------------------------- + + ----------------------- + Performance information + ----------------------- + + Timer overhead = 1.73D-07 seconds/call + + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +mp2: moin 1 1 1 3.65E-3 3.68E-3 3.70E-3 3.94E-3 3.95E-3 3.95E-3 3.95E-3 0.0 0.0 0.0 +mp2: make 1 1 1 9.83E-4 9.84E-4 9.85E-4 9.83E-4 9.84E-4 9.85E-4 9.85E-4 0.0 0.0 0.0 +mp2: tota 1 1 1 2.11E-2 2.29E-2 2.56E-2 4.87E-2 4.88E-2 4.91E-2 4.91E-2 0.0 0.0 0.0 + + The average no. of pstat calls per process was 3.00D+00 + with a timing overhead of 5.18D-07s + + + Task times cpu: 0.1s wall: 0.2s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 339 339 889 565 503 0 0 66 +number of processes/call 4.29e+15 2.34e+13 2.52e+13 0.00e+00 0.00e+00 +bytes total: 1.44e+05 9.22e+04 3.60e+04 0.00e+00 0.00e+00 5.28e+02 +bytes remote: 7.50e+03 4.31e+03 5.01e+03 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 41184 bytes + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 18 22 + current total bytes 0 0 + maximum total bytes 1054136 22509240 + maximum total K-bytes 1055 22510 + maximum total M-bytes 2 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 0.1s wall: 0.3s diff --git a/doc/sphinx/Makefile b/doc/sphinx/Makefile index 2bc8e77ed..bd09349ae 100644 --- a/doc/sphinx/Makefile +++ b/doc/sphinx/Makefile @@ -22,7 +22,7 @@ clean: -rm -rf attributes*.rst -rm -rf coverage*.rst -PRODUCTION_VERSION = v1.7.1 +PRODUCTION_VERSION = v1.7.2 CCLIB_PROD = $(BUILDDIR)/cclib_prod CCLIB_DEV = $(BUILDDIR)/cclib_dev SRC_PROD = $(CCLIB_PROD)/cclib diff --git a/doc/sphinx/bridge.rst b/doc/sphinx/bridge.rst index b57885130..6189c388a 100644 --- a/doc/sphinx/bridge.rst +++ b/doc/sphinx/bridge.rst @@ -75,6 +75,7 @@ To calculate partial charges that require pro-atomic densities, follow the steps Then read in the densities as below to calculate Hirshfeld or Hirshfeld-like charges: .. _`Python interface`: https://theochem.github.io/horton/2.1.0/user_postproc_aim.html#python-interface-to-the-partitioning-code +.. _`Building proatomic database`: https://theochem.github.io/horton/2.1.0/user_postproc_aim.html#horton-atomdb-py-build-a-pro-atom-database .. code-block:: python diff --git a/doc/sphinx/changelog.rst b/doc/sphinx/changelog.rst index e4508a22c..edc1fa692 100644 --- a/doc/sphinx/changelog.rst +++ b/doc/sphinx/changelog.rst @@ -4,6 +4,23 @@ Changelog ========= +Changes in cclib-1.7.2 +---------------------- + +**Features** + + * Support vibfreqs, vibirs, etenergies, etsyms, etoscs and etsecs for NWChem (BenoitDemota) + * Support temperature, pressure, enthalpy, entropy, zpve and electronic_thermal_energy for NWChem (BenoitDamota) + * Better metadata support for point group detection + * Updated code and test file versions to QChem 5.4 and ORCA 5.0 + +**Bugfixes** + + * Fixed parsing mpenergies for optimization for Turbomole (Oliver Lee) + * Fixed ccenergies for Gaussian (Oliver Lee) + * Fixed oscillator strengths for ORCA (Felix Plasser) + * Fixed units of parsed MO energies for fchk + Changes in cclib-1.7.1 ---------------------- diff --git a/doc/sphinx/conf.py b/doc/sphinx/conf.py index a0c6645e6..5d97140f8 100644 --- a/doc/sphinx/conf.py +++ b/doc/sphinx/conf.py @@ -53,7 +53,7 @@ def setup(app): # The short X.Y version. version = '1.7' # The full version, including alpha/beta/rc tags. -release = '1.7.1' +release = '1.7.2' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/doc/sphinx/data_notes.rst b/doc/sphinx/data_notes.rst index d0049f321..2f961a96b 100644 --- a/doc/sphinx/data_notes.rst +++ b/doc/sphinx/data_notes.rst @@ -341,7 +341,7 @@ A dictionary containing metadata_ (data about data) for the calculation. Current * ``wall_time``: A list of datetime.timedeltas containing the wall time of each calculation in the output. * ``warnings``: A list of strings, each of which is a warning produced during a calculation. -The implementation and coverage of metadata is currently inconsistent. In the future, metadata may receive its own page similar to `extracted data`_. +The implementation and coverage of metadata is currently inconsistent. In the future, metadata may receive its own page similar to :doc:`extracted data `. .. _metadata: https://en.wikipedia.org/wiki/Metadata @@ -417,7 +417,7 @@ The symmetry labels are normalised and cclib reports standard symmetry names: sigma.g Sigma.g SGG ======= ======= ======= ========== ================== ====== -* ADF - the full list can be found `here http://www.scm.com/Doc/Doc2005.01/ADF/ADFUsersGuide/page339.html`_. +* ADF - the full list can be found `here `_. * GAMESS-UK - to get the list, ``grep "data yr" input.m`` if you have access to the source. Note that for E, it's split into "e1+" and "e1-" for instance. * Jaguar - to get the list, look at the examples in ``schrodinger/jaguar-whatever/samples`` if you have access to Jaguar. Note that for E, it's written as E1pp/Ap, for instance. * NWChem - if molecular symmetry is turned off or set to C1, symmetry adaption for orbitals is also deactivated, and can be explicitly turned on with `adapt on` in the SCF block @@ -425,7 +425,7 @@ The symmetry labels are normalised and cclib reports standard symmetry names: Developers: * The tests for these functions live in ``test/parser/testspecficparser.py``. -* The character tables `here `_ may be useful in determining the correspondence between the labels used by the comp chem package and the commonly-used symbols. +* `These `_ character tables may be useful in determining the correspondence between the labels used by the comp chem package and the commonly-used symbols. .. index:: single: energy; mpenergies (attribute) diff --git a/doc/sphinx/development.rst b/doc/sphinx/development.rst index 06fbf9e4a..71edb8df9 100644 --- a/doc/sphinx/development.rst +++ b/doc/sphinx/development.rst @@ -161,18 +161,24 @@ Websites related to cclib Developers ========== -Besides input from a number of people `listed in the repository`_, the following developers have contributed code to cclib (in alphabetical order): +Besides input from a number of people `listed in the repository`_, the following are core developers (in alphabetical order): * `Eric Berquist`_ +* `Minsik Cho`_ +* `Amanda Dumi`_ +* `Geoff Hutchison`_ * `Karol M. Langner`_ -* `Noel O'Boyle`_ -* Christopher Rowley -* Adam Tenderholt +* `Noel O'Boyle`_ (retired) +* `Adam Tenderholt`_ * `Shiv Upadhyay`_ .. _`listed in the repository`: https://github.com/cclib/cclib/blob/master/THANKS .. _`Eric Berquist`: https://github.com/berquist +.. _`Minsik Cho`: https://github.com/mscho527 +.. _`Amanda Dumi`: https://github.com/amandadumi +.. _`Geoff Hutchison`: https://github.com/ghutchis .. _`Karol M. Langner`: https://github.com/langner -.. _`Noel O'Boyle`: https://noel.redbrick.dcu.ie/ +.. _`Noel O'Boyle`: https://github.com/baoilleach +.. _`Adam Tenderholt`: https://github.com/ATenderholt .. _`Shiv Upadhyay`: https://github.com/shivupa diff --git a/doc/sphinx/how_to_install.rst b/doc/sphinx/how_to_install.rst index a56932375..5daa4cecf 100644 --- a/doc/sphinx/how_to_install.rst +++ b/doc/sphinx/how_to_install.rst @@ -7,7 +7,7 @@ Requirements ------------ Before you install cclib, you need to make sure that you have the following: - * Python (at least version 3.4 is recommended, although 2.7 is still tested) + * Python (at least version 3.7 is recommended) * NumPy (at least version 1.15 is recommended) Python is an open-source programming language available from https://www.python.org. It is available for Windows as well as being included in most Linux distributions. In Debian/Ubuntu it is installed as follows (as root): @@ -69,27 +69,27 @@ or to your home directory using:: Installing using a system package manager ----------------------------------------- -If you're using `Debian GNU/Linux`_, `Ubuntu`_, or a similar distribution, there are official `cclib packages`_ that you can install in any package manager (should as synaptic) or with one simple command: +If you're using `Debian GNU/Linux`_, `Ubuntu`_, or a similar distribution, there are official `cclib packages`_ that you can install via your package manager: .. code-block:: bash - aptitude install cclib + apt install cclib -There are in fact two packages, `python-cclib`_ containing the Python module, and `cclib`_ which installs just the user scripts. If you also need to also install the unittests and logfiles we distribute, you will need to install the `cclib-data`_ package from the non-free repositories (due to license issues). Because of distribution release cycles, package manager versions of cclib may be out of date compared to the PyPI version. +There are in fact multiple packages, `python3-cclib`_ containing the Python module, and `cclib`_ which installs the user scripts and depends on the Python module. If you also need to also install the unittests and logfiles we distribute, you will need to install the `cclib-data`_ package from the non-free repositories (due to license issues). Because of distribution release cycles, package manager versions of cclib may be out of date compared to the PyPI version. .. _`Debian GNU/Linux`: https://www.debian.org .. _`Ubuntu`: https://ubuntu.com/ .. _`cclib packages`: https://packages.debian.org/search?searchon=sourcenames&keywords=cclib -.. _`python-cclib`: https://packages.debian.org/stretch/python-cclib -.. _`cclib`: https://packages.debian.org/stretch/cclib -.. _`cclib-data`: https://packages.debian.org/stretch/cclib-data +.. _`python3-cclib`: https://packages.debian.org/bullseye/python3-cclib +.. _`cclib`: https://packages.debian.org/bullseye/cclib +.. _`cclib-data`: https://packages.debian.org/bullseye/cclib-data Manual download and install --------------------------- The source code of the newest release of cclib (version |release|) is distributed as: - * A .zip file: https://github.com/cclib/cclib/releases/download/v1.7/cclib-1.7.zip - * A .tar.gz file: https://github.com/cclib/cclib/releases/download/v1.7/cclib-1.7.tar.gz + * A .zip file: https://github.com/cclib/cclib/releases/download/v1.7.2/cclib-1.7.2.zip + * A .tar.gz file: https://github.com/cclib/cclib/releases/download/v1.7.2/cclib-1.7.2.tar.gz * Windows binary installers (see the `newest release page`_) On Windows, if you choose to download the .exe files instead, you can install simply by double-clicking on the file. To uninstall, use the "Add and Remove Programs" menu in the Control Panel. diff --git a/doc/sphinx/index.rst b/doc/sphinx/index.rst index 593f1facf..a4bb4ae3a 100644 --- a/doc/sphinx/index.rst +++ b/doc/sphinx/index.rst @@ -12,7 +12,7 @@ The goals of cclib are centered around the reuse of data obtained from these pro Summary ------- -The current version is **cclib 1.7.1** (see the changelog_ for what's new). The following programs are supported and systematically tested at the versions given in parentheses: +The current version is **cclib 1.7.2** (see the changelog_ for what's new). The following programs are supported and systematically tested at the versions given in parentheses: - ADF_ (versions 2007 and 2013) - DALTON_ (versions 2013 and 2015) @@ -39,7 +39,7 @@ Many types of output data are parsed by cclib, including atom coordinates, orbit How to use cclib ---------------- -You can download the `source package for cclib 1.7.1`_ or the `current development version`_ (from the `GitHub repository`_). For information on packages available in various Linux distributions, installing the source code and requirements, as well as basic usage, the `How to install`_ is a good place to start. +You can download the `source package for cclib 1.7.2`_ or the `current development version`_ (from the `GitHub repository`_). For information on packages available in various Linux distributions, installing the source code and requirements, as well as basic usage, the `How to install`_ is a good place to start. If you need further help, find a bug, need new features or have any question, please send email to the `mailing list`_ or submit an issue to the `tracker`_. @@ -82,7 +82,7 @@ A record for the latest release is also available on Zenodo_. .. _`Q-Chem`: https://q-chem.com/ .. _Turbomole: http://www.turbomole-gmbh.com/ -.. _`source package for cclib 1.7.1`: https://github.com/cclib/cclib/releases/download/v1.7.1/cclib-1.7.1.zip +.. _`source package for cclib 1.7.2`: https://github.com/cclib/cclib/releases/download/v1.7.2/cclib-1.7.2.zip .. _`current development version`: https://github.com/cclib/cclib/archive/master.zip .. _`GitHub repository`: https://github.com/cclib/cclib .. _`mailing list`: https://groups.google.com/g/cclib diff --git a/manifest.py b/manifest.py index 5a03bcb1f..8b79d8840 100644 --- a/manifest.py +++ b/manifest.py @@ -11,7 +11,7 @@ import os -files = ['ANNOUNCE', 'CHANGELOG', 'INSTALL', 'LICENSE', 'README.md','THANKS',] +files = ['ANNOUNCE', 'CHANGELOG', 'LICENSE', 'README.md', 'THANKS'] files += ['setup.py'] source = 'cclib' diff --git a/requirements.txt b/requirements.txt index 453e4c7a2..7566a1e42 100644 --- a/requirements.txt +++ b/requirements.txt @@ -8,7 +8,8 @@ periodictable # bridges biopython==1.76 ase>=3.21 ; python_version >= '3.5' -git+https://github.com/rpmuller/pyquante2.git ; python_version > '3.0' +git+https://github.com/cclib/pyquante2.git@py37 +git+https://github.com/theochem/iodata.git@1.0.0a2 # For building the documentation sphinx diff --git a/setup.py b/setup.py index dfd00dd28..67276ef20 100755 --- a/setup.py +++ b/setup.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- # -# Copyright (c) 2020, the cclib development team +# Copyright (c) 2022, the cclib development team # # This file is part of cclib (http://cclib.github.io) and is distributed under # the terms of the BSD 3-Clause License. @@ -34,7 +34,7 @@ def setup_cclib(): setuptools.setup( name="cclib", - version="1.7.1", + version="1.7.2", url="http://cclib.github.io/", author="cclib development team", author_email="cclib-users@lists.sourceforge.net", diff --git a/test/bridge/testhorton.py b/test/bridge/testhorton.py index e16d736ed..732824b1f 100644 --- a/test/bridge/testhorton.py +++ b/test/bridge/testhorton.py @@ -16,133 +16,15 @@ from numpy.testing import assert_array_almost_equal -class Horton2Test(unittest.TestCase): - """ Tests for the horton 2 bridge in cclib """ +class HortonTest(unittest.TestCase): + """Tests for the Horton bridge in cclib""" # Both horton and cclib can read in fchk files. The test routine utilizes this fact # and compares the attributes that were directly loaded from each package # and the attributes that were converted. def setUp(self): - super(Horton2Test, self).setUp() - - self.data, self.logfile = getdatafile( - "Gaussian", "basicGaussian16", ["dvb_un_sp.fchk"] - ) - datadir = os.path.abspath( - os.path.join(os.path.dirname(__file__), "..", "..", "data") - ) - inputfile = os.path.join( - datadir, "Gaussian", "basicGaussian16", "dvb_un_sp.fchk" - ) - - self._old_horton = False - self._found_horton = find_package("horton") - - if self._found_horton: - try: - from horton import __version__ - except: - self._old_horton = ( - True # Old horton versions do not have this __version__ attribute - ) - else: - if __version__[0] == "2": - from horton.io.iodata import IOData - from horton import log - - log.set_level( - 0 - ) # This suppresses horton outputs so that they do not flood the test log. - self._hortonver = 2 - self.iodat = IOData.from_file(inputfile) - - def test_makehorton(self): - """ Check that the bridge from cclib to horton works correctly """ - # First use `makehorton` function to generate IOData object converted from cclib ccData - hortonequiv = cclib2horton.makehorton(self.data) - - # Identify attributes that should be verified - check = ["pseudo_numbers", "ms2"] # float or int - checkArr = [ - "coordinates", - "numbers", - "orb_alpha", - "orb_beta", - "mulliken_charges", - "npa_charges", - ] # one dimensional arrays - checkArrArr = ["polar"] # two dimensional arrays - - for attr in check: - if hasattr(self.iodat, attr) and hasattr(hortonequiv, attr): - self.assertAlmostEqual( - getattr(self.iodat, attr), - getattr(hortonequiv, attr), - delta=1.0e-3, - ) - - for attr in checkArr: - if hasattr(self.iodat, attr) and hasattr(hortonequiv, attr): - assert_array_almost_equal( - getattr(self.iodat, attr), getattr(hortonequiv, attr), decimal=3 - ) - - for attr in checkArrArr: - if hasattr(self.iodat, attr) and hasattr(hortonequiv, attr): - assert_array_almost_equal( - getattr(self.iodat, attr)[0], - getattr(hortonequiv, attr)[0], - decimal=3, - ) - - def test_makecclib(self): - """ Check that the bridge from horton to cclib works correctly """ - # First use `makecclib` function to generate ccData object converted from horton IOData - cclibequiv = cclib2horton.makecclib(self.iodat) - - # Identify attributes that should be verified - check = ["mult", "coreelectrons"] # float or int - checkArr = ["atomcoords", "atomnos", "mocoeffs"] # one dimensional arrays - checkArrArr = ["polarizability"] # two dimensional arrays - checkChg = ["mulliken", "natural"] # partial charges - - for attr in check: - if hasattr(self.data, attr) and hasattr(cclibequiv, attr): - self.assertAlmostEqual( - getattr(self.data, attr), getattr(cclibequiv, attr), delta=1.0e-3 - ) - - for attr in checkArr: - if hasattr(self.data, attr) and hasattr(cclibequiv, attr): - assert_array_almost_equal( - getattr(self.data, attr), getattr(cclibequiv, attr), decimal=3 - ) - - for attr in checkArrArr: - if hasattr(self.data, attr) and hasattr(cclibequiv, attr): - assert_array_almost_equal( - getattr(self.data, attr)[0], getattr(cclibequiv, attr)[0], decimal=3 - ) - - if hasattr(self.data, "atomcharges") and hasattr(cclibequiv, "atcomcharges"): - for chg in checkChg: - if chg in self.data.atomcharges and chg in cclibequiv.atomcharges: - assert_array_almost_equal( - self.data.atomcharges[chg][0], - cclibequiv.atomcharges[chg][0], - decimal=3, - ) - -class Horton3Test(unittest.TestCase): - """ Tests for the horton 3 bridge in cclib """ - - # Both horton and cclib can read in fchk files. The test routine utilizes this fact - # and compares the attributes that were directly loaded from each package - # and the attributes that were converted. - - def setUp(self): - super(Horton3Test, self).setUp() + super().setUp() self.data, self.logfile = getdatafile( "Gaussian", "basicGaussian16", ["dvb_un_sp.fchk"] @@ -180,8 +62,8 @@ def test_makehorton(self): if ( hasattr(self.iodat, attr) and hasattr(hortonequiv, attr) - and getattr(self.iodat, attr) != None - and getattr(hortonequiv, attr) != None + and getattr(self.iodat, attr) is not None + and getattr(hortonequiv, attr) is not None ): self.assertAlmostEqual( getattr(self.iodat, attr), diff --git a/test/bridge/testpyquante.py b/test/bridge/testpyquante.py index fb8287bdb..54cab72ac 100644 --- a/test/bridge/testpyquante.py +++ b/test/bridge/testpyquante.py @@ -16,34 +16,6 @@ from numpy.testing import assert_array_almost_equal -class PyquanteTest(unittest.TestCase): - """Tests for the cclib2pyquante bridge in cclib.""" - - def setUp(self): - super(PyquanteTest, self).setUp() - if not find_package("PyQuante"): - raise ImportError("Must install PyQuante to run this test") - - self.data, self.logfile = getdatafile("Gaussian", "basicGaussian16", ["water_ccsd.log"]) - - def test_makepyquante(self): - """Test older PyQuante bridge.""" - from PyQuante.hartree_fock import hf - from PyQuante.Molecule import Molecule - - reference = Molecule( - "h2o", - [(8, (0, 0, 0.119159)), (1, (0, 0.790649, -0.476637)), (1, (0, -0.790649, -0.476637)),], - units="Angstroms", - ) - refen, reforbe, reforbs = hf(reference) - - pyqmol = cclib2pyquante.makepyquante(self.data) - en, orbe, orbs = hf(pyqmol) - - self.assertAlmostEqual(en, refen, delta=1.0e-6) - - class pyquante2Test(unittest.TestCase): """Tests for the cclib2pyquante bridge in cclib.""" diff --git a/test/data/skip.py b/test/data/skip.py index 2d5982ea7..1996e758b 100644 --- a/test/data/skip.py +++ b/test/data/skip.py @@ -5,6 +5,8 @@ # This file is part of cclib (http://cclib.github.io) and is distributed under # the terms of the BSD 3-Clause License. +import sys + """Tools for skipping data tests in cclib.""" @@ -31,3 +33,5 @@ def testwrapper(self, *args, **kwargs): testfunc(self, *args, **kwargs) return testwrapper return testdecorator + + diff --git a/test/data/testGeoOpt.py b/test/data/testGeoOpt.py index 200ef20a3..0efd01fd3 100644 --- a/test/data/testGeoOpt.py +++ b/test/data/testGeoOpt.py @@ -14,7 +14,7 @@ from common import get_minimum_carbon_separation -from skip import skipForParser +from skip import skipForLogfile, skipForParser __filedir__ = os.path.realpath(os.path.dirname(__file__)) @@ -180,6 +180,24 @@ def testoptstatus(self): self.assertEqual(self.data.optstatus[i], self.data.OPT_UNKNOWN) self.assertEqual(self.data.optstatus[-1], self.data.OPT_DONE) + @skipForParser('ADF', 'Not implemented yet') + @skipForParser('DALTON', 'Not implemented yet') + @skipForParser('FChk', 'Rotational constants are never written to fchk files') + @skipForParser('GAMESS', 'Not implemented yet') + @skipForParser('GAMESSUK', 'Not implemented yet') + @skipForParser('Jaguar', 'Not implemented yet') + @skipForParser('Molcas', 'Not implemented yet') + @skipForParser('Molpro', 'Not implemented yet') + @skipForLogfile('MOPAC/basicMOPAC2016', 'Not present in this file') + @skipForParser('NWChem', 'Not implemented yet') + @skipForParser('ORCA', 'Not implemented yet') + @skipForParser('Psi4', 'Not implemented yet') + @skipForParser('QChem', 'Not implemented yet') + @skipForParser('Turbomole', 'Not implemented yet') + def testrotconsts(self): + """Each geometry leads to a row in the rotational constants entry.""" + self.assertEqual(self.data.rotconsts.shape, (len(self.data.atomcoords), 3)) + @skipForParser('Molcas', 'The parser is still being developed so we skip this test') def testmoenergies(self): """Are only the final MOs parsed?""" diff --git a/test/data/testSP.py b/test/data/testSP.py index 317438199..1199fa18f 100644 --- a/test/data/testSP.py +++ b/test/data/testSP.py @@ -68,11 +68,40 @@ def testatomnos(self): @skipForLogfile('Molpro/basicMolpro2006', "These tests were run a long time ago and since we don't have access to Molpro 2006 anymore, we can skip this test (it is tested in 2012)") @skipForParser('Turbomole','The parser is still being developed so we skip this test') def testatomcharges(self): - """Are atomcharges (at least Mulliken) consistent with natom and sum to zero?""" - for type in set(['mulliken'] + list(self.data.atomcharges.keys())): - charges = self.data.atomcharges[type] - self.assertEqual(len(charges), self.data.natom) - self.assertAlmostEqual(sum(charges), 0.0, delta=0.001) + """Are atomic charges consistent with natom?""" + for atomcharge_type in self.data.atomcharges: + charges = self.data.atomcharges[atomcharge_type] + natom = self.data.natom + self.assertEqual( + len(charges), + natom, + msg=f"len(atomcharges['{atomcharge_type}']) = {len(charges)}, natom = {natom}" + ) + + @skipForParser('DALTON', 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now') + @skipForParser('FChk', 'The parser is still being developed so we skip this test') + @skipForLogfile('Jaguar/basicJaguar7', 'We did not print the atomic partial charges in the unit tests for this version') + @skipForLogfile('Molpro/basicMolpro2006', "These tests were run a long time ago and since we don't have access to Molpro 2006 anymore, we can skip this test (it is tested in 2012)") + @skipForParser('Turbomole','The parser is still being developed so we skip this test') + def testatomcharges_mulliken(self): + """Do Mulliken atomic charges sum to zero?""" + charges = self.data.atomcharges["mulliken"] + self.assertAlmostEqual(sum(charges), 0.0, delta=0.001) + + @skipForParser('ADF', 'Lowdin charges not present by default') + @skipForParser('DALTON', 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now') + @skipForParser('FChk', 'The parser is still being developed so we skip this test') + @skipForParser('Gaussian', 'Lowdin charges not present by default') + @skipForParser('Jaguar', 'Lowdin charges not present by default') + @skipForParser('NWChem', 'Lowdin charges not present by default') + @skipForParser('Molcas', 'Lowdin charges not present by default') + @skipForParser('Molpro', 'Lowdin charges not present by default') + @skipForParser('QChem', 'Lowdin charges not present by default') + @skipForParser('Turbomole','The parser is still being developed so we skip this test') + def testatomcharges_lowdin(self): + """Do Lowdin atomic charges sum to zero?""" + charges = self.data.atomcharges["lowdin"] + self.assertAlmostEqual(sum(charges), 0.0, delta=0.001) def testatomcoords(self): """Are the dimensions of atomcoords 1 x natom x 3?""" @@ -251,6 +280,26 @@ def testoptdone(self): """There should be no optdone attribute set.""" self.assertFalse(hasattr(self.data, 'optdone')) + @skipForParser('ADF', 'Not implemented yes') + @skipForParser('DALTON', 'Not implemented yes') + @skipForParser('FChk', 'Rotational constants are never written to fchk files') + @skipForParser('GAMESS', 'Not implemented yes') + @skipForParser('GAMESSUK', 'Not implemented yet') + @skipForParser('Jaguar', 'Not implemented yet') + @skipForParser('Molcas', 'Not implemented yes') + @skipForParser('Molpro', 'Not implemented yes') + @skipForParser('NWChem', 'Not implemented yes') + @skipForParser('ORCA', 'Not implemented yes') + @skipForParser('Psi4', 'Not implemented yes') + @skipForParser('QChem', 'Not implemented yes') + @skipForParser('Turbomole', 'Not implemented yes') + def testrotconsts(self): + """A single geometry leads to single set of rotational constants.""" + self.assertEqual(self.data.rotconsts.shape, (1, 3)) + # taken from Gaussian16/dvb_sp.out + ref = [4.6266363, 0.6849065, 0.5965900] + numpy.testing.assert_allclose(self.data.rotconsts[0], ref, rtol=0, atol=1.0e-3) + @skipForParser('FChk', 'The parser is still being developed so we skip this test') @skipForParser('Gaussian', 'Logfile needs to be updated') @skipForParser('Jaguar', 'No dipole moments in the logfile') @@ -307,7 +356,6 @@ def testmoments(self): @skipForParser('ADF', 'reading basis set names is not implemented') @skipForParser('GAMESSUK', 'reading basis set names is not implemented') @skipForParser('Molcas', 'reading basis set names is not implemented') - @skipForParser('ORCA', 'reading basis set names is not implemented') @skipForParser('Psi4', 'reading basis set names is not implemented') def testmetadata_basis_set(self): """Does metadata have expected keys and values?""" @@ -386,11 +434,9 @@ def testmetadata_symmetry_used(self): @skipForParser('Jaguar', 'reading cpu/wall time is not implemented for this parser') @skipForParser('Molcas', ' reading cpu/wall time is not implemented for this parser') @skipForParser('Molpro', 'reading cpu/wall time is not implemented for this parser') - @skipForParser('NWChem', 'reading cpu/wall time is not implemented for this parser') - @skipForParser('ORCA', 'reading cpu not implemented for this parser, wall time not available') + @skipForParser('NWChem', 'reading cpu/wall time is not implemented for this parser') @skipForParser('Psi3', 'reading cpu/wall time is not implemented for this parser') - @skipForParser('Psi4', 'reading cpu/wall time is not implemented for this parser') - @skipForParser('Turbomole', 'reading cpu/wall time is not implemented for this parser') + @skipForParser('Psi4', 'reading cpu/wall time is not implemented for this parser') def testmetadata_times(self): """Does metadata have expected keys and values of correct types?""" if "wall_time" in self.data.metadata: diff --git a/test/data/testSPun.py b/test/data/testSPun.py index 7b71a70c5..5f6cec445 100644 --- a/test/data/testSPun.py +++ b/test/data/testSPun.py @@ -33,6 +33,36 @@ def testatomnos(self): self.assertEqual(self.data.atomnos.shape, (20,) ) self.assertEqual(sum(self.data.atomnos==6) + sum(self.data.atomnos==1), 20) + @skipForParser('ADF', '???') + @skipForParser('DALTON', 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now') + @skipForParser('FChk', 'The parser is still being developed so we skip this test') + @skipForParser('Jaguar', '???') + @skipForParser('Molcas', 'Length is zero for some reason') + @skipForParser('Molpro', '???') + @skipForParser('Turbomole', '???') + def testatomcharges(self): + """Are atomic charges consistent with natom?""" + for atomcharge_type in self.data.atomcharges: + charges = self.data.atomcharges[atomcharge_type] + natom = self.data.natom + self.assertEqual( + len(charges), + natom, + msg=f"len(atomcharges['{atomcharge_type}']) = {len(charges)}, natom = {natom}" + ) + + @skipForParser('ADF', '???') + @skipForParser('DALTON', 'DALTON has a very low accuracy for the printed values of all populations (2 decimals rounded in a weird way), so let it slide for now') + @skipForParser('FChk', 'The parser is still being developed so we skip this test') + @skipForParser('Jaguar', '???') + @skipForParser('Molcas', 'Length is zero for some reason') + @skipForParser('Molpro', '???') + @skipForParser('Turbomole', '???') + def testatomcharges_mulliken(self): + """Do Mulliken atomic charges sum to positive one?""" + charges = self.data.atomcharges["mulliken"] + self.assertAlmostEqual(sum(charges), 1.0, delta=1.0e-2) + def testatomcoords(self): """Are the dimensions of atomcoords 1 x natom x 3?""" self.assertEqual(self.data.atomcoords.shape,(1,self.data.natom,3)) @@ -174,19 +204,10 @@ def testnooccnos(self): class GaussianSPunTest(GenericSPunTest): """Customized unrestricted single point unittest""" - def testatomnos(self): - """Does atomnos have the right dimension (20)?""" - size = len(self.data.atomnos) - self.assertEqual(size, 20) - - def testatomcharges(self): - """Are atomcharges (at least Mulliken) consistent with natom and sum to one?""" - for type_ in set(['mulliken'] + list(self.data.atomcharges.keys())): - charges = self.data.atomcharges[type_] - self.assertEqual(len(charges), self.data.natom) - self.assertAlmostEqual(sum(charges), 1.0, delta=0.001) - def testatomspins(self): + """Are atomic spins from Mulliken population analysis consistent with + natom and sum to one (doublet)? + """ spins = self.data.atomspins['mulliken'] self.assertEqual(len(spins), self.data.natom) self.assertAlmostEqual(sum(spins), 1.0, delta=0.001) diff --git a/test/data/testTD.py b/test/data/testTD.py index 87469f53f..698bbab28 100644 --- a/test/data/testTD.py +++ b/test/data/testTD.py @@ -24,6 +24,13 @@ class GenericTDTest(unittest.TestCase): number = 5 expected_l_max = 41000 + symmetries = [ + "Singlet-Bu", + "Singlet-Bu", + "Singlet-Ag", + "Singlet-Bu", + "Singlet-Ag", + ] @skipForParser('Molcas','The parser is still being developed so we skip this test') @skipForLogfile('Turbomole/basicTurbomole7.4/CO_cc2_TD_trip', 'Oscillator strengths are not available for Turbomole triplets using ricc2 but are required for testenergies()') @@ -67,6 +74,22 @@ def testsecs_transition(self): def testsymsnumber(self): """Is the length of etsyms correct?""" self.assertEqual(len(self.data.etsyms), self.number) + + + @skipForParser('ADF', 'etrotats are not yet implemented') + @skipForParser('DALTON', 'etrotats are not yet implemented') + @skipForParser('FChk', 'etrotats are not yet implemented') + @skipForParser('GAMESS', 'etrotats are not yet implemented') + @skipForParser('GAMESSUK', 'etrotats are not yet implemented') + @skipForParser('Jaguar', 'etrotats are not yet implemented') + @skipForParser('NWChem', 'etrotats are not yet implemented') + @skipForParser('QChem', 'Q-Chem cannot calculate rotatory strengths') + @skipForLogfile("ORCA/basicORCA4.2", "etsyms are only available in ORCA >= 5.0") + @skipForLogfile("ORCA/basicORCA4.1", "etsyms are only available in ORCA >= 5.0") + @skipForLogfile("Gaussian/basicGaussian09", "symmetry is missing for this log file") + def testsyms(self): + """Are the values of etsyms correct?""" + self.assertListEqual(self.data.etsyms, self.symmetries) @skipForParser('ADF', 'etrotats are not yet implemented') @skipForParser('DALTON', 'etrotats are not yet implemented') @@ -81,6 +104,20 @@ def testsymsnumber(self): def testrotatsnumber(self): """Is the length of etrotats correct?""" self.assertEqual(len(self.data.etrotats), self.number) + + @skipForParser('ADF', 'optstate is not yet implemented') + @skipForParser('DALTON', 'optstate are not yet implemented') + @skipForParser('FChk', 'optstate are not yet implemented') + @skipForParser('GAMESS', 'optstate are not yet implemented') + @skipForParser('GAMESSUK', 'optstate are not yet implemented') + @skipForParser('Jaguar', 'optstate are not yet implemented') + @skipForParser('NWChem', 'optstate are not yet implemented') + @skipForParser('ORCA', 'optstate are not yet implemented') + @skipForParser('QChem', 'optstate are not yet implemented') + @skipForParser('Turbomole', 'optstate are not yet implemented') + def testoptstate(self): + # All our examples have a default state-of-interest of 1 (index 0). + self.assertEqual(self.data.metadata['opt_state'], 0) class ADFTDDFTTest(GenericTDTest): """Customized time-dependent DFT unittest""" @@ -144,13 +181,24 @@ class OrcaTDDFTTest(GenericTDTest): number = 10 expected_l_max = 48000 + symmetries = [ + "Triplet-Bu", + "Triplet-Ag", + "Triplet-Bu", + "Triplet-Bu", + "Triplet-Bu", + "Singlet-Bu", + "Singlet-Bu", + "Singlet-Ag", + "Singlet-Bu", + "Singlet-Ag", + ] def testoscs(self): """Is the maximum of etoscs in the right range?""" self.assertEqual(len(self.data.etoscs), self.number) self.assertAlmostEqual(max(self.data.etoscs), 1.17, delta=0.01) - class QChemTDDFTTest(GenericTDTest): """Customized time-dependent HF/DFT unittest""" @@ -177,7 +225,7 @@ def testoscs(self): class OrcaROCISTest(GenericTDTest): """Customized test for ROCIS""" - number = 57 + number = 4 expected_l_max = 2316970.8 # per 1085, no VELOCITY DIPOLE MOMENTS are parsed n_spectra = 7 @@ -208,6 +256,10 @@ def testsecs_transition(self): def testrotatsnumber(self): """ROCIS does not calculate rotatory strengths""" pass + + def testsyms(self): + """ROCIS does not show symmetries""" + pass class OrcaROCIS40Test(OrcaROCISTest): @@ -224,17 +276,46 @@ class TurbomoleTDTest(GenericTDTest): number = 10 expected_l_max = 91432 + symmetries = [ + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + ] def testoscs(self): """Is the maximum of etoscs in the right range?""" self.assertEqual(len(self.data.etoscs), self.number) self.assertAlmostEqual(max(self.data.etoscs), 0.19, delta=0.1) + + @skipForLogfile('Turbomole/basicTurbomole7.4/CO_cc2_TD', 'There are no dipole moments in ricc2') + def testetmagdipsshape(self): + """Is the shape of etmagdips correct?""" + self.assertEqual(numpy.shape(self.data.etmagdips), (self.number, 3)) class TurbomoleTDADC2Test(GenericTDTest): """Customized time-dependent HF/DFT unittest""" number = 10 expected_l_max = 136329 + symmetries = [ + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + "Singlet-A", + ] def testoscs(self): """Is the maximum of etoscs in the right range?""" @@ -246,6 +327,18 @@ class TurbomoleTDTripTest(GenericTDTest): number = 10 expected_l_max = 51530 + symmetries = [ + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + ] def testoscs(self): """Is the maximum of etoscs in the right range?""" @@ -257,6 +350,18 @@ class TurbomoleTDCC2TripTest(GenericTDTest): # This test is for triplets with ricc2, which does not support oscillator strengths. number = 10 + symmetries = [ + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + "Triplet-A", + ] def testenergies(self): """Is the l_max reasonable?""" diff --git a/test/method/testddec.py b/test/method/testddec.py index df9dd2114..9ee6a6d94 100644 --- a/test/method/testddec.py +++ b/test/method/testddec.py @@ -8,7 +8,9 @@ """Test the DDEC6 in cclib""" import os +import sys import unittest +import pytest import numpy @@ -21,7 +23,6 @@ from ..test_data import getdatafile - class DDEC6Test(unittest.TestCase): """DDEC6 method tests.""" @@ -167,6 +168,7 @@ def test_water_charges(self): # Check assigned charges assert_allclose(analysis.fragcharges, [-0.757097, 0.378410, 0.378687], atol=0.2) + @pytest.mark.skipif(sys.version_info > (3, 8), reason="This test doesn't converge with newer psi4 versions availiable with python >3.8") def test_chgsum_h2(self): """ Are DDEC6 charges for hydrogen atoms in nonpolar H2 small as expected? diff --git a/test/method/testnuclear.py b/test/method/testnuclear.py index c2824cbc4..296bd46a9 100644 --- a/test/method/testnuclear.py +++ b/test/method/testnuclear.py @@ -19,6 +19,7 @@ from cclib.parser import ccData from cclib.parser import DALTON from cclib.parser import Gaussian +from cclib.parser import Molcas from cclib.parser import QChem from cclib.parser import utils @@ -44,7 +45,7 @@ def check(atomnos, formula, charge=0): check([], "") check([6, 1, 6, 1, 1, 1], "C2H4") check([1, 1, 1, 6, 1, 6], "C2H4") - + # Charges. check([8], "O", charge=0) check([8], "O(+1)", charge=1) @@ -106,7 +107,7 @@ def test_principal_moments_of_inertia_2(self): logfile where it is printed. This test was added as a follow-up to PR #790. - """ + """ data, _ = getdatafile(Gaussian, "basicGaussian16", ["dvb_ir.out"]) nuclear = Nuclear(data) nuclear.logger.setLevel(logging.ERROR) @@ -116,14 +117,17 @@ def test_principal_moments_of_inertia_2(self): np.testing.assert_allclose(pmoi, ref_pmoi, rtol=0, atol=1.0e-4) def test_rotational_constants(self): - """Testing rotational constants for two logfiles where they are - printed. + """Testing rotational constants for logfiles where they are printed. """ data, logfile = getdatafile(DALTON, "basicDALTON-2015", ["dvb_sp_hf.out"]) nuclear = Nuclear(data) nuclear.logger.setLevel(logging.ERROR) + ref_mhz = [0.0 for _ in range(3)] + ref_ghz = [0.0 for _ in range(3)] + ref_invcm = [0.0 for _ in range(3)] + with open(logfile.filename) as f: for line in f: if line.strip() == "Rotational constants": @@ -132,6 +136,7 @@ def test_rotational_constants(self): line = next(f) ref_mhz = [float(x) for x in next(f).split()[:-1]] ref_invcm = [float(x) for x in next(f).split()[:-1]] + break rotconsts_ghz = nuclear.rotational_constants('ghz') rotconsts_invcm = nuclear.rotational_constants('invcm') np.testing.assert_allclose(rotconsts_ghz * 1.0e3, ref_mhz, rtol=0, atol=1.0e-4) @@ -145,8 +150,28 @@ def test_rotational_constants(self): for line in f: if "Rotational constants (GHZ):" in line: ref_ghz = [float(x) for x in line.split()[3:]] + break rotconsts_ghz = nuclear.rotational_constants('ghz') np.testing.assert_allclose(rotconsts_ghz, ref_ghz, rtol=0, atol=1.0e-5) + data, logfile = getdatafile(Molcas, "basicOpenMolcas18.0", ["dvb_ir.out"]) + nuclear = Nuclear(data) + nuclear.logger.setLevel(logging.ERROR) + + with open(logfile.filename) as f: + for line in f: + if line.startswith(" Rotational Constants (cm-1)"): + # sort because they don't seem to come out in the same + # order, and a moment of inertia tensor isn't printed for + # comparison + ref_invcm = sorted([float(x) for x in line.split()[-3:]]) + line = next(f) + ref_ghz = sorted([float(x) for x in line.split()[-3:]]) + rotconsts_ghz = sorted(nuclear.rotational_constants('ghz')) + rotconsts_invcm = sorted(nuclear.rotational_constants('invcm')) + np.testing.assert_allclose(rotconsts_ghz, ref_ghz, rtol=0, atol=1.0e-4) + np.testing.assert_allclose(rotconsts_invcm, ref_invcm, rtol=0, atol=1.0e-4) + + if __name__ == "__main__": unittest.TextTestRunner(verbosity=2).run(unittest.makeSuite(NuclearTest)) diff --git a/test/regression.py b/test/regression.py index ca25ac3f1..0d1f13597 100644 --- a/test/regression.py +++ b/test/regression.py @@ -770,8 +770,7 @@ def testGaussian_Gaussian98_test_Cu2_log(logfile): """An example of the number of basis set function changing.""" assert logfile.data.nbasis == 38 - assert logfile.data.metadata["cpu_time"] == [datetime.timedelta(seconds=25, microseconds=800000)] - assert "wall_time" not in logfile.data.metadata + assert logfile.data.metadata["cpu_time"] == logfile.data.metadata["wall_time"] == [datetime.timedelta(seconds=25, microseconds=800000)] assert logfile.data.metadata["legacy_package_version"] == "98revisionA.11.4" assert logfile.data.metadata["package_version"] == "1998+A.11.4" assert isinstance( @@ -882,8 +881,8 @@ def testGaussian_Gaussian03_dvb_gopt_symmfollow_log(logfile): """ assert len(logfile.data.atomcoords) == len(logfile.data.geovalues) - assert logfile.data.metadata["cpu_time"] == [datetime.timedelta(seconds=99)] - assert "wall_time" not in logfile.data.metadata + # This calc only uses one CPU, so wall_time == cpu_time. + assert logfile.data.metadata["cpu_time"] == logfile.data.metadata["wall_time"]== [datetime.timedelta(seconds=99)] assert logfile.data.metadata["legacy_package_version"] == "03revisionC.01" assert logfile.data.metadata["package_version"] == "2003+C.01" assert isinstance( @@ -1000,8 +999,7 @@ def testGaussian_Gaussian09_dvb_gopt_unconverged_log(logfile): assert hasattr(logfile.data, 'optdone') and not logfile.data.optdone assert logfile.data.optstatus[-1] == logfile.data.OPT_UNCONVERGED - assert logfile.data.metadata["cpu_time"] == [datetime.timedelta(seconds=27, microseconds=700000)] - assert "wall_time" not in logfile.data.metadata + assert logfile.data.metadata["cpu_time"] == logfile.data.metadata["wall_time"] == [datetime.timedelta(seconds=27, microseconds=700000)] assert logfile.data.metadata["package_version"] == "2009+D.01" @@ -1161,6 +1159,10 @@ def testGaussian_Gaussian09_benzene_excited_states_optimization_issue889_log(log assert len(logfile.data.etsecs) == 20 assert logfile.data.etveldips.shape == (20,3) +def testGaussian_Gaussian09_issue1150_log(logfile): + """ Symmetry parsing for Gaussian09 was broken""" + assert logfile.metadata['symmetry_detected'] == 'c1' + def testGaussian_Gaussian16_H3_natcharge_log(logfile): """A calculation with natural charges calculated. Test issue 1055 where only the beta set of charges was parsed rather than the spin independent""" @@ -1219,6 +1221,16 @@ def testGaussian_Gaussian16_C01_CC_log(logfile): """For issue 1110, check parsing of ccenergies in newer Gaussian version""" assert hasattr(logfile.data, "ccenergies") + +def testGaussian_Gaussian16_Ethane_mp5_log(logfile): + """For issue 1163, check we can parse a log file that has MPn in its description.""" + + # This issue is about failing to parse if certain strings are present in the Gaussian log file description section. + # Check we can still parse MP energies up to MP5 + assert hasattr(logfile.data, "mpenergies") + assert len(logfile.data.mpenergies) == 1 + assert len(logfile.data.mpenergies[0]) == 4 + # Jaguar # @@ -2908,6 +2920,12 @@ class GAMESSUSSPunTest_charge0(GenericSPunTest): def testcharge_and_mult(self): """The charge in the input was wrong.""" self.assertEqual(self.data.charge, 0) + + def testatomcharges_mulliken(self): + """The charge in the input was wrong.""" + charges = self.data.atomcharges["mulliken"] + self.assertAlmostEqual(sum(charges), 0.0, delta=0.001) + @unittest.skip('HOMOs were incorrect due to charge being wrong') def testhomos(self): """HOMOs were incorrect due to charge being wrong.""" @@ -2967,7 +2985,23 @@ class GaussianPolarTest(ReferencePolarTest): # Jaguar # -class JaguarSPTest_6_31gss(JaguarSPTest): +class JaguarSPTest_noatomcharges(JaguarSPTest): + """Atomic partial charges were not printed in old Jaguar unit tests.""" + + @unittest.skip("Cannot parse atomcharges from this file.") + def testatomcharges(self): + """Are atomic charges consistent with natom?""" + + @unittest.skip("Cannot parse atomcharges from this file.") + def testatomcharges_mulliken(self): + """Do Mulliken atomic charges sum to zero?""" + + @unittest.skip("Cannot parse atomcharges from this file.") + def testatomcharges_lowdin(self): + """Do Lowdin atomic charges sum to zero?""" + + +class JaguarSPTest_6_31gss(JaguarSPTest_noatomcharges): """AO counts and some values are different in 6-31G** compared to STO-3G.""" nbasisdict = {1: 5, 6: 15} b3lyp_energy = -10530 @@ -3017,7 +3051,7 @@ def testlengthmoenergies(self): self.assertEqual(len(self.data.moenergies[0]), 45) -class JaguarSPTest_nmo45(GenericSPTest): +class JaguarSPTest_nmo45(JaguarSPTest_noatomcharges): def testlengthmoenergies(self): """Without special options, Jaguar only print Homo+10 orbital energies.""" self.assertEqual(len(self.data.moenergies[0]), 45) @@ -3100,6 +3134,15 @@ class MolproBigBasisTest_cart(MolproBigBasisTest): # ORCA # +class OrcaSPTest_nobasis(OrcaSPTest): + """Versions pre-4.0 do not concretely print the basis set(s) used aside + from repeating the input file. + """ + + def testmetadata_basis_set(self): + self.assertNotIn("basis_set", self.data.metadata) + + class OrcaSPTest_3_21g(OrcaSPTest): nbasisdict = {1: 2, 6: 9} b3lyp_energy = -10460 @@ -3128,9 +3171,16 @@ class OrcaSPunTest_charge0(GenericSPunTest): def testcharge_and_mult(self): """The charge in the input was wrong.""" self.assertEqual(self.data.charge, 0) + + def testatomcharges_mulliken(self): + """The charge in the input was wrong.""" + charges = self.data.atomcharges["mulliken"] + self.assertAlmostEqual(sum(charges), 0.0, delta=0.001) + @unittest.skip('HOMOs were incorrect due to charge being wrong.') def testhomos(self): """HOMOs were incorrect due to charge being wrong.""" + def testorbitals(self): """Closed-shell calculation run as open-shell.""" self.assertTrue(self.data.closed_shell) @@ -3141,9 +3191,25 @@ def testoscs(self): """These values used to be less accurate, probably due to wrong coordinates.""" self.assertEqual(len(self.data.etoscs), self.number) self.assertAlmostEqual(max(self.data.etoscs), 1.0, delta=0.2) - - -class OrcaTDDFTTest_pre1085(OrcaTDDFTTest): + +class OrcaTDDFTTest_pre5(OrcaTDDFTTest): + + symmetries = [ + "Triplet", + "Triplet", + "Triplet", + "Triplet", + "Triplet", + "Singlet", + "Singlet", + "Singlet", + "Singlet", + "Singlet", + ] + + +class OrcaTDDFTTest_pre1085(OrcaTDDFTTest_pre5): + def testoscs(self): """These values changed in the electric dipole osc strengths prior to Orca 4.0. See PR1085""" self.assertEqual(len(self.data.etoscs), self.number) @@ -3367,7 +3433,7 @@ def testatommasses(self): "ORCA/ORCA2.8/dvb_gopt.out": OrcaGeoOptTest, "ORCA/ORCA2.8/dvb_sp.out": GenericBasisTest, - "ORCA/ORCA2.8/dvb_sp.out": OrcaSPTest, + "ORCA/ORCA2.8/dvb_sp.out": OrcaSPTest_nobasis, "ORCA/ORCA2.8/dvb_sp_un.out": OrcaSPunTest_charge0, "ORCA/ORCA2.8/dvb_td.out": OrcaTDDFTTest_pre1085, "ORCA/ORCA2.8/dvb_ir.out": OrcaIRTest_old, @@ -3377,7 +3443,7 @@ def testatommasses(self): "ORCA/ORCA2.9/dvb_raman.out": GenericRamanTest, "ORCA/ORCA2.9/dvb_scan.out": OrcaRelaxedScanTest, "ORCA/ORCA2.9/dvb_sp.out": GenericBasisTest, - "ORCA/ORCA2.9/dvb_sp.out": OrcaSPTest, + "ORCA/ORCA2.9/dvb_sp.out": OrcaSPTest_nobasis, "ORCA/ORCA2.9/dvb_sp_un.out": GenericSPunTest, "ORCA/ORCA2.9/dvb_td.out": OrcaTDDFTTest_pre1085, @@ -3388,7 +3454,7 @@ def testatommasses(self): "ORCA/ORCA3.0/dvb_scan.out": OrcaRelaxedScanTest, "ORCA/ORCA3.0/dvb_sp_un.out": GenericSPunTest, "ORCA/ORCA3.0/dvb_sp.out": GenericBasisTest, - "ORCA/ORCA3.0/dvb_sp.out": OrcaSPTest, + "ORCA/ORCA3.0/dvb_sp.out": OrcaSPTest_nobasis, "ORCA/ORCA3.0/dvb_td.out": OrcaTDDFTTest_pre1085, "ORCA/ORCA3.0/Trp_polar.out": ReferencePolarTest, "ORCA/ORCA3.0/trithiolane_polar.out": GaussianPolarTest, @@ -3398,7 +3464,7 @@ def testatommasses(self): "ORCA/ORCA4.0/Trp_polar.out": ReferencePolarTest, "ORCA/ORCA4.0/dvb_sp.out": OrcaSPTest, "ORCA/ORCA4.0/dvb_sp_un.out": GenericSPunTest, - "ORCA/ORCA4.0/dvb_td.out": OrcaTDDFTTest, + "ORCA/ORCA4.0/dvb_td.out": OrcaTDDFTTest_pre5, "ORCA/ORCA4.0/dvb_rocis.out": OrcaROCIS40Test, "ORCA/ORCA4.0/dvb_ir.out": GenericIRTest, "ORCA/ORCA4.0/dvb_raman.out": OrcaRamanTest, diff --git a/test/test_bridge.py b/test/test_bridge.py index 33599ef43..0836628ce 100644 --- a/test/test_bridge.py +++ b/test/test_bridge.py @@ -12,22 +12,16 @@ sys.path.insert(1, "bridge") -if sys.version_info[0] == 3: - if sys.version_info[1] >= 6: - from .bridge.testpsi4 import * - from .bridge.testpyscf import * - from .bridge.testhorton import Horton3Test - if sys.version_info[1] >= 5: - from .bridge.testase import * - if sys.version_info[1] >= 4: - from .bridge.testbiopython import * - from .bridge.testpyquante import pyquante2Test - +if sys.version_info[1] >= 6: + from .bridge.testpsi4 import * + from .bridge.testpyscf import * + from .bridge.testhorton import HortonTest +if sys.version_info[1] >= 5: + from .bridge.testase import * +if sys.version_info[1] >= 4: + from .bridge.testbiopython import * from .bridge.testopenbabel import * - -if sys.version_info[0] == 2: - from .bridge.testhorton import Horton2Test - from .bridge.testpyquante import PyquanteTest +from .bridge.testpyquante import pyquante2Test if __name__ == "__main__": unittest.main()