3244 lines
120 KiB
Plaintext
3244 lines
120 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 09:36:10 2019
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Host name : nazare079.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/N2/TZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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||
64-bit integers | ON
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||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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.FREEZE
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2 0
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVTZ
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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 3.500
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|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: N2/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 7.00000
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Number of symmetry independent centers: 2
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 1.75000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
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|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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||
B2g | 1 -1 1 -1 1 -1 1 -1
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||
B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.7500000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.7500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 1.852120 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 24.017718 0.000000 1.000000 0.000000
|
||
IC 24.017718 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 21041.92 MHz ( 0.701883 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 14.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N pz 13 - 14
|
||
6 N pz 19 - 20
|
||
7 N pz 25 - 26
|
||
8 N dxx 27 + 28
|
||
9 N dyy 33 + 34
|
||
10 N dzz 37 + 38
|
||
11 N dxx 39 + 40
|
||
12 N dyy 45 + 46
|
||
13 N dzz 49 + 50
|
||
14 N fxxz 55 - 56
|
||
15 N fyyz 65 - 66
|
||
16 N fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 N px 9 + 10
|
||
18 N px 15 + 16
|
||
19 N px 21 + 22
|
||
20 N dxz 31 - 32
|
||
21 N dxz 43 - 44
|
||
22 N fxxx 51 + 52
|
||
23 N fxyy 57 + 58
|
||
24 N fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 N py 11 + 12
|
||
26 N py 17 + 18
|
||
27 N py 23 + 24
|
||
28 N dyz 35 - 36
|
||
29 N dyz 47 - 48
|
||
30 N fxxy 53 + 54
|
||
31 N fyyy 63 + 64
|
||
32 N fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 N dxy 29 + 30
|
||
34 N dxy 41 + 42
|
||
35 N fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 N s 1 - 2
|
||
37 N s 3 - 4
|
||
38 N s 5 - 6
|
||
39 N s 7 - 8
|
||
40 N pz 13 + 14
|
||
41 N pz 19 + 20
|
||
42 N pz 25 + 26
|
||
43 N dxx 27 - 28
|
||
44 N dyy 33 - 34
|
||
45 N dzz 37 - 38
|
||
46 N dxx 39 - 40
|
||
47 N dyy 45 - 46
|
||
48 N dzz 49 - 50
|
||
49 N fxxz 55 + 56
|
||
50 N fyyz 65 + 66
|
||
51 N fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 N px 9 - 10
|
||
53 N px 15 - 16
|
||
54 N px 21 - 22
|
||
55 N dxz 31 + 32
|
||
56 N dxz 43 + 44
|
||
57 N fxxx 51 - 52
|
||
58 N fxyy 57 - 58
|
||
59 N fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 N py 11 - 12
|
||
61 N py 17 - 18
|
||
62 N py 23 - 24
|
||
63 N dyz 35 + 36
|
||
64 N dyz 47 + 48
|
||
65 N fxxy 53 - 54
|
||
66 N fyyy 63 - 64
|
||
67 N fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 N dxy 29 - 30
|
||
69 N dxy 41 - 42
|
||
70 N fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.10 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-15.668002 -1.105505 -0.551277
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.557398
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.557398
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.668055 -0.894753 -0.390008
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.460002
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.460002
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:10 2019
|
||
Host name : nazare079.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -108.362717951 1.27D+00 -1.08D+02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.007726
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -108.441093644 2.15D-01 -7.84D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.012352
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -108.443961760 5.30D-02 -2.87D-03 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.011077
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -108.444300066 1.14D-02 -3.38D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010820
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -108.444316898 1.71D-03 -1.68D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010707
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -108.444317185 4.45D-04 -2.87D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010724
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -108.444317208 6.37D-05 -2.35D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010719
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -108.444317209 6.19D-06 -4.30D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 2.010719
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -108.444317209 5.98D-07 -4.80D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -108.444317208859 5.98D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -15.82164536 -1.12970334 -0.51439889 0.38388916 0.63009766
|
||
1.14522193 1.38620684 1.77526304 2.60464122 3.93540504
|
||
4.08090296 4.70727847 5.06690965 5.78312434 8.00638229
|
||
11.49999935
|
||
|
||
2 B3u -0.42793467 0.56965583 1.06145748 2.55029159 3.94768096
|
||
4.15631017 4.74800296 5.46662014
|
||
|
||
3 B2u -0.42793467 0.56965583 1.06145748 2.55029159 3.94768096
|
||
4.15631017 4.74800296 5.46662014
|
||
|
||
4 B1g 1.14522193 4.08090296 4.70727847
|
||
|
||
5 B1u -15.82127118 -0.95676752 0.07789783 0.47666708 0.75773195
|
||
1.30084512 1.86439095 1.96383424 3.31822002 4.25595737
|
||
4.72801265 4.79906218 5.47574730 6.89048792 8.66908412
|
||
11.74977705
|
||
|
||
6 B2g -0.07200415 0.64404538 1.60480406 2.72190763 4.17481788
|
||
4.44339758 5.14412363 5.64653979
|
||
|
||
7 B3g -0.07200415 0.64404538 1.60480406 2.72190763 4.17481788
|
||
4.44339758 5.14412363 5.64653979
|
||
|
||
8 Au 1.30084512 4.25595737 4.79906218
|
||
|
||
E(LUMO) : -0.07200415 au (symmetry 6)
|
||
- E(HOMO) : -0.42793467 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.35593053 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.135 0.026
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -108.444317208859
|
||
@ Nuclear repulsion: 14.000000000000
|
||
@ Electronic energy: -122.444317208859
|
||
|
||
@ Final gradient norm: 0.000000597989
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:10 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7048 -0.0040 0.0039 0.0217 0.0047 -0.0000 0.0442
|
||
2 N :s -0.0103 0.6731 0.1605 -0.2463 0.0265 -0.0000 0.3460
|
||
3 N :s 0.0026 0.0091 0.0012 -0.5700 0.0999 0.0000 0.0740
|
||
4 N :s 0.0006 -0.0475 0.0560 2.3342 -0.1817 -0.0000 -0.3842
|
||
5 N :pz -0.0024 -0.0625 0.6366 -0.0408 -0.0151 0.0000 -0.2517
|
||
6 N :pz 0.0013 -0.0136 0.0022 -0.1011 -1.2275 -0.0000 -0.3841
|
||
7 N :pz 0.0006 0.0055 0.0052 0.1607 0.9799 -0.0000 0.4284
|
||
8 N :dxx 0.0008 0.0002 0.0014 -0.0636 0.0084 0.0084 0.0109
|
||
9 N :dyy 0.0008 0.0002 0.0014 -0.0636 0.0084 -0.0084 0.0109
|
||
10 N :dzz 0.0008 0.0025 -0.0040 -0.0650 0.0157 0.0000 -0.0097
|
||
11 N :dxx 0.0014 -0.0006 0.0013 -0.4109 0.0449 -0.3479 0.2268
|
||
12 N :dyy 0.0014 -0.0006 0.0013 -0.4109 0.0449 0.3479 0.2268
|
||
13 N :dzz 0.0015 0.0087 -0.0185 -0.4271 0.1536 0.0000 -0.3174
|
||
14 N :fxxz 0.0001 0.0013 -0.0007 0.0101 0.0792 0.0055 0.0325
|
||
15 N :fyyz 0.0001 0.0013 -0.0007 0.0101 0.0792 -0.0055 0.0325
|
||
16 N :fzzz 0.0000 0.0001 0.0007 0.0061 0.0824 0.0000 0.0217
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.5415 0.0662 0.2351 0.0000 -0.0000 -0.1540
|
||
2 N :s 2.6853 0.2083 0.8066 0.0000 -0.0000 -0.4901
|
||
3 N :s -0.9496 -0.0282 -0.3207 -0.0000 0.0000 0.2696
|
||
4 N :s 1.0818 -0.0414 -0.0427 0.0000 -0.0000 -0.0886
|
||
5 N :pz 0.0064 3.0987 -0.5089 -0.0000 -0.0000 0.5278
|
||
6 N :pz -0.0291 -4.7147 1.2988 0.0000 0.0000 -2.0942
|
||
7 N :pz -0.0637 -0.2487 -0.0803 -0.0000 -0.0000 0.1966
|
||
8 N :dxx -0.1329 -0.0094 -0.0993 -0.0283 0.4106 -0.1924
|
||
9 N :dyy -0.1329 -0.0094 -0.0993 0.0283 -0.4106 -0.1924
|
||
10 N :dzz -0.1401 -0.0043 0.0095 0.0000 0.0000 0.5053
|
||
11 N :dxx -0.8613 0.0615 -0.1085 -0.0015 -0.1987 0.2584
|
||
12 N :dyy -0.8613 0.0615 -0.1085 0.0015 0.1987 0.2584
|
||
13 N :dzz -0.7072 -0.1207 -0.1527 -0.0000 0.0000 -0.1690
|
||
14 N :fxxz 0.0110 0.3201 0.1357 -0.3498 -0.0296 0.2176
|
||
15 N :fyyz 0.0110 0.3201 0.1357 0.3498 0.0296 0.2176
|
||
16 N :fzzz 0.0014 0.3066 -0.3022 -0.0000 0.0000 0.2693
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6285 -0.2006 0.1680 -3.1018 -0.3043 0.0000 -0.0889
|
||
2 N :px -0.0381 -1.0825 -0.1569 4.7979 0.3331 0.0000 0.2405
|
||
3 N :px 0.0709 0.9028 0.0379 0.3940 0.0482 0.0000 0.0273
|
||
4 N :dxz -0.0034 -0.0033 -0.0069 0.0086 -0.0513 -0.0000 -0.8187
|
||
5 N :dxz -0.0243 0.0333 0.6347 0.0505 -0.0437 0.0000 0.3748
|
||
6 N :fxxx 0.0023 0.0764 0.0124 -0.3404 0.1026 -0.1442 -0.0369
|
||
7 N :fxyy 0.0023 0.0764 0.0124 -0.3404 0.1026 0.4327 -0.0369
|
||
8 N :fxzz 0.0046 0.0728 0.0029 -0.3057 -0.4371 -0.0000 0.0188
|
||
|
||
Orbital 8
|
||
1 N :px -0.8638
|
||
2 N :px 4.8809
|
||
3 N :px -0.2501
|
||
4 N :dxz 0.0118
|
||
5 N :dxz 0.0164
|
||
6 N :fxxx -0.6801
|
||
7 N :fxyy -0.6801
|
||
8 N :fxzz -0.7339
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6285 -0.2006 0.1680 -3.1018 -0.3043 0.0000 -0.0889
|
||
2 N :py -0.0381 -1.0825 -0.1569 4.7979 0.3331 -0.0000 0.2405
|
||
3 N :py 0.0709 0.9028 0.0379 0.3940 0.0482 0.0000 0.0273
|
||
4 N :dyz -0.0034 -0.0033 -0.0069 0.0086 -0.0513 -0.0000 -0.8187
|
||
5 N :dyz -0.0243 0.0333 0.6347 0.0505 -0.0437 0.0000 0.3748
|
||
6 N :fxxy 0.0023 0.0764 0.0124 -0.3404 0.1026 0.4327 -0.0369
|
||
7 N :fyyy 0.0023 0.0764 0.0124 -0.3404 0.1026 -0.1442 -0.0369
|
||
8 N :fyzz 0.0046 0.0728 0.0029 -0.3057 -0.4371 0.0000 0.0188
|
||
|
||
Orbital 8
|
||
1 N :py -0.8638
|
||
2 N :py 4.8809
|
||
3 N :py -0.2501
|
||
4 N :dyz 0.0118
|
||
5 N :dyz 0.0164
|
||
6 N :fxxy -0.6801
|
||
7 N :fyyy -0.6801
|
||
8 N :fyzz -0.7339
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0168 0.0566 0.8211
|
||
2 N :dxy 0.6957 0.0030 -0.3974
|
||
3 N :fxyz -0.0109 0.6995 -0.0592
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7048 -0.0008 0.0083 0.0325 0.1381 0.0000 0.3629
|
||
2 N :s -0.0104 0.7303 -0.2308 -0.0841 0.6519 0.0000 1.9182
|
||
3 N :s 0.0027 0.0164 -0.0349 -0.4933 0.5953 -0.0000 -1.0852
|
||
4 N :s -0.0004 -0.0362 -0.1422 2.0440 -4.7869 0.0000 3.7773
|
||
5 N :pz -0.0027 0.1275 0.7429 -0.2857 -0.0773 -0.0000 0.0815
|
||
6 N :pz 0.0025 -0.0055 -0.1105 -0.4652 -0.8059 -0.0000 -0.0083
|
||
7 N :pz 0.0011 -0.0094 0.3393 0.6200 2.3024 -0.0000 -1.2851
|
||
8 N :dxx 0.0008 0.0020 -0.0069 -0.0578 0.0439 0.0043 -0.1340
|
||
9 N :dyy 0.0008 0.0020 -0.0069 -0.0578 0.0439 -0.0043 -0.1340
|
||
10 N :dzz 0.0009 0.0004 0.0001 -0.0491 0.0629 -0.0000 -0.1278
|
||
11 N :dxx 0.0016 0.0045 -0.0216 -0.3411 0.4913 -0.3662 -1.1040
|
||
12 N :dyy 0.0016 0.0045 -0.0216 -0.3411 0.4913 0.3662 -1.1040
|
||
13 N :dzz 0.0013 0.0012 -0.0119 -0.4211 0.4491 0.0000 -0.6052
|
||
14 N :fxxz -0.0001 0.0002 0.0079 0.0263 0.0484 -0.0044 0.0022
|
||
15 N :fyyz -0.0001 0.0002 0.0079 0.0263 0.0484 0.0044 0.0022
|
||
16 N :fzzz -0.0000 0.0004 0.0067 0.0340 0.0499 0.0000 0.0117
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.4110 0.0123 -0.0000 -0.0182 0.0000
|
||
2 N :s -1.8020 0.2278 -0.0000 -0.1520 0.0000
|
||
3 N :s 0.2557 -0.1074 -0.0000 0.1754 -0.0000
|
||
4 N :s 2.0638 0.6261 0.0000 -1.0510 0.0000
|
||
5 N :pz -0.9918 -2.8863 0.0000 0.4374 0.0000
|
||
6 N :pz 1.2929 4.3279 -0.0000 -0.0190 -0.0000
|
||
7 N :pz -1.2397 0.4372 -0.0000 0.3099 -0.0000
|
||
8 N :dxx 0.0581 0.0078 -0.0562 -0.1548 0.4130
|
||
9 N :dyy 0.0581 0.0078 0.0562 -0.1548 -0.4130
|
||
10 N :dzz 0.0450 -0.0162 -0.0000 0.3843 -0.0000
|
||
11 N :dxx -0.0457 -0.1133 0.0147 0.2670 -0.2238
|
||
12 N :dyy -0.0457 -0.1133 -0.0147 0.2670 0.2238
|
||
13 N :dzz 0.8175 -0.4790 0.0000 -0.0421 0.0000
|
||
14 N :fxxz -0.0888 -0.1612 0.3523 0.0952 0.0542
|
||
15 N :fyyz -0.0888 -0.1612 -0.3523 0.0952 -0.0542
|
||
16 N :fzzz -0.0821 -0.3093 0.0000 -0.1841 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.6998 -0.1637 -0.1123 -3.1888 -0.0000 -0.1595 -0.0614
|
||
2 N :px -0.0786 -1.1196 0.3087 4.9113 0.0000 -0.1279 0.7354
|
||
3 N :px 0.1412 1.2412 -0.3629 0.2092 0.0000 0.0643 -0.2608
|
||
4 N :dxz 0.0016 0.0063 0.0006 0.0054 -0.0000 -0.3963 -0.7614
|
||
5 N :dxz 0.0107 0.0146 0.8612 -0.0097 0.0000 0.1323 0.6128
|
||
6 N :fxxx 0.0058 0.0754 -0.0237 -0.3222 -0.1444 -0.0500 -0.0495
|
||
7 N :fxyy 0.0058 0.0754 -0.0237 -0.3222 0.4333 -0.0500 -0.0495
|
||
8 N :fxzz 0.0043 0.0786 0.0002 -0.3561 -0.0000 0.4376 -0.3482
|
||
|
||
Orbital 8
|
||
1 N :px -1.2121
|
||
2 N :px 5.5013
|
||
3 N :px -0.3175
|
||
4 N :dxz 0.0953
|
||
5 N :dxz -0.1237
|
||
6 N :fxxx -0.7617
|
||
7 N :fxyy -0.7617
|
||
8 N :fxzz -0.6240
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.6998 -0.1637 -0.1123 -3.1888 -0.0000 -0.1595 -0.0614
|
||
2 N :py -0.0786 -1.1196 0.3087 4.9113 0.0000 -0.1279 0.7354
|
||
3 N :py 0.1412 1.2412 -0.3629 0.2092 0.0000 0.0643 -0.2608
|
||
4 N :dyz 0.0016 0.0063 0.0006 0.0054 -0.0000 -0.3963 -0.7614
|
||
5 N :dyz 0.0107 0.0146 0.8612 -0.0097 0.0000 0.1323 0.6128
|
||
6 N :fxxy 0.0058 0.0754 -0.0237 -0.3222 0.4333 -0.0500 -0.0495
|
||
7 N :fyyy 0.0058 0.0754 -0.0237 -0.3222 -0.1444 -0.0500 -0.0495
|
||
8 N :fyzz 0.0043 0.0786 0.0002 -0.3561 -0.0000 0.4376 -0.3482
|
||
|
||
Orbital 8
|
||
1 N :py -1.2121
|
||
2 N :py 5.5013
|
||
3 N :py -0.3175
|
||
4 N :dyz 0.0953
|
||
5 N :dyz -0.1237
|
||
6 N :fxxy -0.7617
|
||
7 N :fyyy -0.7617
|
||
8 N :fyzz -0.6240
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 N :dxy -0.0086 -0.1124 0.8261
|
||
2 N :dxy 0.7323 0.0295 -0.4476
|
||
3 N :fxyz 0.0089 0.7047 0.1085
|
||
|
||
Total CPU time used in SIRIUS : 0.17 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 09:36:10 2019
|
||
Host name : nazare079.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.8216
|
||
Freezing HF-orbital 36 of symmetry 5 and with orbital energy -15.8213
|
||
In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 54
|
||
Number of t2 amplitudes : 6861
|
||
Total number of amplitudes in ccsd : 6915
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -109.2134087326886487
|
||
Iter. 1: Coupled cluster CC2 energy : -109.2064380348800654
|
||
Iter. 2: Coupled cluster CC2 energy : -109.2756486174575343
|
||
Iter. 3: Coupled cluster CC2 energy : -109.3042498283112707
|
||
Iter. 4: Coupled cluster CC2 energy : -109.3059229312630549
|
||
Iter. 5: Coupled cluster CC2 energy : -109.3065152750227469
|
||
Iter. 6: Coupled cluster CC2 energy : -109.3063896408445430
|
||
Iter. 7: Coupled cluster CC2 energy : -109.3063932773979161
|
||
Iter. 8: Coupled cluster CC2 energy : -109.3064073500886053
|
||
Iter. 9: Coupled cluster CC2 energy : -109.3064041061790022
|
||
Iter. 10: Coupled cluster CC2 energy : -109.3064050294324545
|
||
Iter. 11: Coupled cluster CC2 energy : -109.3064045747782984
|
||
Iter. 12: Coupled cluster CC2 energy : -109.3064046115925265
|
||
Iter. 13: Coupled cluster CC2 energy : -109.3064046006499268
|
||
Iter. 14: Coupled cluster CC2 energy : -109.3064046004472516
|
||
|
||
CC2 energy converged to within 0.10D-07 is -109.306404600447
|
||
Final 2-norm of the CC vector function: 3.75954697D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -108.4443172089
|
||
|
||
Total MP2 energy: -109.2134087327
|
||
|
||
Total CC2 energy: -109.3064046004
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6915
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5392980843 14.6750473753
|
||
2 0.5969639258 16.2442147453
|
||
3 0.6321048920 17.2004490782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.767106516158947
|
||
@@ 1 2 -108.709440674616047
|
||
@@ 1 3 -108.674299708409634
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6750 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 72.9290 %
|
||
|
||
Double Excitation Contribution : 27.0710 %
|
||
|
||
||T1||/||T2|| : 1.6413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.825736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 1 | 1 1 2 1 | 15 1 | 3349 | -0.141656 |
|
||
| 5 5 1 1 | 1 1 2 2 | 15 15 | 3363 | -0.142642 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | 3650 | -0.156782 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | 3664 | -0.236980 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | 3910 | -0.156781 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | 3924 | -0.236979 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | -0.117030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
Printed all single excitations greater than 0.170797
|
||
|
||
Printed all double excitations greater than 0.104060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 41.2603 %
|
||
|
||
Double Excitation Contribution : 58.7397 %
|
||
|
||
||T1||/||T2|| : 0.8381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 14 | | -0.267861 |
|
||
| 2 2 | 1 1 | 27 | | 0.353471 |
|
||
| 3 3 | 1 1 | 34 | | 0.353433 |
|
||
| 5 5 | 1 1 | 41 | | -0.261056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.328359 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | 3938 | 0.563444 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | 0.328326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
Printed all single excitations greater than 0.128468
|
||
|
||
Printed all double excitations greater than 0.153284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.1793 %
|
||
|
||
Double Excitation Contribution : 64.8207 %
|
||
|
||
||T1||/||T2|| : 0.7367
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.408781 |
|
||
| 3 3 | 1 1 | 34 | | -0.408780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 2 2 | 1 1 1 1 | 29 29 | 3678 | 0.542812 |
|
||
| 7 7 3 3 | 1 1 1 1 | 37 37 | 3946 | -0.542810 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9610
|
||
|
||
Printed all single excitations greater than 0.118624
|
||
|
||
Printed all double excitations greater than 0.161023
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13776
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4984245006 13.5628205849
|
||
2 0.6217672960 16.9191487804
|
||
3 0.6420694940 17.4715996918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -108.807980099869695
|
||
@@ 1 2 -108.684637304457510
|
||
@@ 1 3 -108.664335106407918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6197 %
|
||
|
||
Double Excitation Contribution (+/-): 2.4422 % / 4.9381 %
|
||
|
||
||T1||/||T2|| : 3.5425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 1 | 41 | | -0.937422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (+) 3650 | -0.057811 |
|
||
| 6 5 2 1 | 1 1 1 1 | 29 1 | (-) 3650 | -0.084545 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (+) 3664 | -0.083175 |
|
||
| 6 5 2 1 | 1 1 1 2 | 29 15 | (-) 3664 | -0.105377 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (+) 3910 | -0.057811 |
|
||
| 7 5 3 1 | 1 1 1 1 | 37 1 | (-) 3910 | -0.084545 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (+) 3924 | -0.083175 |
|
||
| 7 5 3 1 | 1 1 1 2 | 37 15 | (-) 3924 | -0.105377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.192478
|
||
|
||
|
||
Printed all double excitations greater than 0.054333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7018 %
|
||
|
||
Double Excitation Contribution (+/-): 4.0091 % / 2.2891 %
|
||
|
||
||T1||/||T2|| : 3.8572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.207396 |
|
||
| 1 1 | 1 2 | 14 | | 0.894492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (+) 3665 | -0.057724 |
|
||
| 6 5 2 1 | 1 2 1 2 | 29 16 | (-) 3665 | -0.053703 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (+) 3925 | -0.057724 |
|
||
| 7 5 3 1 | 1 2 1 2 | 37 16 | (-) 3925 | -0.053703 |
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (+) 3938 | 0.153913 |
|
||
| 1 6 5 2 | 1 1 1 1 | 45 29 | (-) 4262 | -0.056106 |
|
||
| 1 7 5 3 | 1 1 1 1 | 45 37 | (-) 4270 | -0.056106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9410
|
||
|
||
|
||
Printed all single excitations greater than 0.193599
|
||
|
||
|
||
Printed all double excitations greater than 0.050192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.4733 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1375 % / 45.3893 %
|
||
|
||
||T1||/||T2|| : 1.0721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 27 | | 0.503990 |
|
||
| 3 3 | 1 1 | 34 | | -0.503990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 2 | 1 1 1 1 | 37 29 | (-) 3938 | 0.656197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
|
||
Printed all single excitations greater than 0.146251
|
||
|
||
|
||
Printed all double excitations greater than 0.136421
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4530115040 12.3270700869
|
||
2 0.6796299318 18.4936711961
|
||
3 0.7164797467 19.4964056665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.853393096447405
|
||
@@ 2 2 -108.626774668599765
|
||
@@ 2 3 -108.589924853733919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.4644 %
|
||
|
||
Double Excitation Contribution : 32.5356 %
|
||
|
||
||T1||/||T2|| : 1.4400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | -0.179632 |
|
||
| 6 5 | 1 1 | 31 | | -0.786915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.120701 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.315050 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.264315 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.214338 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | 3397 | -0.164180 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.163493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.164273
|
||
|
||
Printed all double excitations greater than 0.114080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9480 %
|
||
|
||
Double Excitation Contribution : 9.0520 %
|
||
|
||
||T1||/||T2|| : 3.1697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.951475 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 9 8 1 2 | 23 21 | 783 | 0.060862 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | 3932 | 0.134823 |
|
||
| 5 5 2 1 | 5 10 1 2 | 21 24 | 3867 | 0.082093 |
|
||
| 5 5 2 1 | 13 10 1 2 | 29 24 | 3875 | 0.068694 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | 3910 | 0.095868 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | 3924 | 0.145605 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.190733
|
||
|
||
Printed all double excitations greater than 0.060173
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3522 %
|
||
|
||
Double Excitation Contribution : 29.6478 %
|
||
|
||
||T1||/||T2|| : 1.5404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 8 | | 0.722471 |
|
||
| 6 5 | 1 1 | 31 | | -0.389682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.325232 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.287413 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | 2955 | -0.137229 |
|
||
| 5 5 2 1 | 6 14 1 1 | 22 14 | 3468 | -0.118373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.167752
|
||
|
||
Printed all double excitations greater than 0.108900
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4163896123 11.3305377214
|
||
2 0.6599655454 17.9585760201
|
||
3 0.6908244531 18.7982896147
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -108.890014988144102
|
||
@@ 2 2 -108.646439055086816
|
||
@@ 2 3 -108.615580147355885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6824 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0865 % / 6.2311 %
|
||
|
||
||T1||/||T2|| : 3.3200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 1 | 31 | | 0.941344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.068444 |
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.106095 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.101948 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.126025 |
|
||
| 5 5 2 1 | 13 1 1 1 | 29 1 | (-) 2955 | -0.064355 |
|
||
| 8 5 3 1 | 1 12 1 1 | 31 12 | (-) 3397 | -0.080315 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (+) 2963 | 0.062566 |
|
||
| 2 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.091462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.191502
|
||
|
||
|
||
Printed all double excitations greater than 0.057680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6869 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0371 % / 2.2761 %
|
||
|
||
||T1||/||T2|| : 5.4021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.957659 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.046534 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | -0.037674 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.038936 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (+) 3932 | 0.058165 |
|
||
| 6 5 1 1 | 6 12 1 2 | 6 26 | (-) 3932 | -0.063491 |
|
||
| 5 5 2 1 | 13 10 1 2 | 29 24 | (-) 3875 | -0.036843 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (+) 3910 | 0.042309 |
|
||
| 5 5 2 1 | 8 11 1 2 | 24 25 | (-) 3910 | -0.044946 |
|
||
| 2 5 5 1 | 5 11 1 2 | 38 25 | (-) 3924 | -0.058486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8384 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2098 % / 12.9519 %
|
||
|
||
||T1||/||T2|| : 2.1970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 15 | | -0.254807 |
|
||
| 2 1 | 1 2 | 8 | | 0.792505 |
|
||
| 6 5 | 1 1 | 31 | | -0.328816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.266768 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (+) 3419 | 0.185468 |
|
||
| 6 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.183791 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.182031
|
||
|
||
|
||
Printed all double excitations greater than 0.082853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4530115970 12.3270726162
|
||
2 0.6796299727 18.4936723077
|
||
3 0.7164796228 19.4964022938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.853393003494872
|
||
@@ 3 2 -108.626774627748077
|
||
@@ 3 3 -108.589924977676745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3271 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.4644 %
|
||
|
||
Double Excitation Contribution : 32.5356 %
|
||
|
||
||T1||/||T2|| : 1.4400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | -0.179632 |
|
||
| 7 5 | 1 1 | 31 | | -0.786915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 1 2 1 | 15 1 | 2941 | -0.120702 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | -0.264315 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | -0.315050 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | 2955 | -0.163493 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | 3397 | -0.164175 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.214341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.164273
|
||
|
||
Printed all double excitations greater than 0.114080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9477 %
|
||
|
||
Double Excitation Contribution : 9.0523 %
|
||
|
||
||T1||/||T2|| : 3.1697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | -0.951473 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 13 1 2 | 2 26 | 952 | 0.060863 |
|
||
| 5 5 3 1 | 13 14 1 2 | 32 28 | 4038 | 0.068692 |
|
||
| 3 5 5 1 | 7 14 1 2 | 40 28 | 4046 | 0.082103 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | 4095 | 0.134828 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | 4103 | 0.145605 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | 4081 | 0.095869 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.190733
|
||
|
||
Printed all double excitations greater than 0.060174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 70.3514 %
|
||
|
||
Double Excitation Contribution : 29.6486 %
|
||
|
||
||T1||/||T2|| : 1.5404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 8 | | 0.722463 |
|
||
| 7 5 | 1 1 | 31 | | -0.389682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | 3411 | 0.287407 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | 3419 | 0.325244 |
|
||
| 5 5 3 1 | 11 14 1 1 | 30 14 | 3476 | -0.118379 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | 2963 | -0.137242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.167751
|
||
|
||
Printed all double excitations greater than 0.108901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12450
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4163902139 11.3305540921
|
||
2 0.6599659614 17.9585873412
|
||
3 0.6908265333 18.7983462211
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -108.890014386530964
|
||
@@ 3 2 -108.646438639047091
|
||
@@ 3 3 -108.615578067108217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3306 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6824 %
|
||
|
||
Double Excitation Contribution (+/-): 2.0865 % / 6.2311 %
|
||
|
||
||T1||/||T2|| : 3.3200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 1 | 31 | | 0.941344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 7 1 2 1 | 15 1 | (-) 2941 | -0.068444 |
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.126025 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.106096 |
|
||
| 5 5 3 1 | 10 1 1 1 | 29 1 | (-) 2955 | -0.091460 |
|
||
| 5 5 3 1 | 12 12 1 1 | 31 12 | (-) 3397 | -0.080316 |
|
||
| 3 5 5 1 | 4 1 1 1 | 37 1 | (-) 2963 | -0.064354 |
|
||
| 6 6 3 1 | 2 2 1 2 | 16 10 | (+) 5447 | -0.062565 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.101948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.191502
|
||
|
||
|
||
Printed all double excitations greater than 0.057680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6871 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0367 % / 2.2762 %
|
||
|
||
||T1||/||T2|| : 5.4023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.957654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | -0.038942 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | -0.046524 |
|
||
| 5 5 3 1 | 13 14 1 2 | 32 28 | (-) 4038 | 0.036867 |
|
||
| 7 6 1 2 | 1 2 2 1 | 9 30 | (-) 4095 | 0.063496 |
|
||
| 8 6 2 2 | 1 2 1 1 | 17 30 | (-) 4103 | 0.058489 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (+) 4081 | -0.042308 |
|
||
| 3 6 5 2 | 2 1 1 1 | 35 29 | (-) 4081 | 0.044945 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | -0.037680 |
|
||
| 8 5 1 2 | 3 8 1 1 | 3 24 | (+) 5784 | 0.058171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.196659
|
||
|
||
|
||
Printed all double excitations greater than 0.036403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.8383 %
|
||
|
||
Double Excitation Contribution (+/-): 4.2097 % / 12.9520 %
|
||
|
||
||T1||/||T2|| : 2.1970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 18 | | 0.254795 |
|
||
| 3 1 | 1 2 | 8 | | -0.792507 |
|
||
| 7 5 | 1 1 | 31 | | 0.328822 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 1 | 5 13 1 1 | 5 13 | (-) 3411 | 0.183791 |
|
||
| 7 5 1 1 | 5 13 2 1 | 13 13 | (-) 3419 | 0.266778 |
|
||
| 4 6 5 1 | 2 2 1 2 | 24 10 | (+) 5455 | 0.185469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.182031
|
||
|
||
|
||
Printed all double excitations greater than 0.082853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6321046476 17.2004424272
|
||
2 0.6398613060 17.4115118381
|
||
3 0.7112952892 19.3553294024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.674299952828761
|
||
@@ 4 2 -108.666543294469179
|
||
@@ 4 3 -108.595109311203231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.0823 %
|
||
|
||
Double Excitation Contribution : 77.9177 %
|
||
|
||
||T1||/||T2|| : 0.5324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.323854 |
|
||
| 3 2 | 1 1 | 7 | | 0.323884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | 0.460025 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.400123 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.459990 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.400088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
Printed all single excitations greater than 0.093984
|
||
|
||
Printed all double excitations greater than 0.176542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4115 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 21.2346 %
|
||
|
||
Double Excitation Contribution : 78.7654 %
|
||
|
||
||T1||/||T2|| : 0.5192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.317363 |
|
||
| 3 2 | 1 1 | 7 | | -0.317341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.434159 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | -0.434161 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.434194 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | 0.434191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.092162
|
||
|
||
Printed all double excitations greater than 0.177500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0147 %
|
||
|
||
Double Excitation Contribution : 99.9853 %
|
||
|
||
||T1||/||T2|| : 0.0121
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.008575 |
|
||
| 3 2 | 5 1 | 11 | | -0.008575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | 4665 | -0.499938 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | 4657 | 0.499984 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | 5113 | 0.499969 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | 5121 | -0.499959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.002425
|
||
|
||
Printed all double excitations greater than 0.199985
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11445
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6388832366 17.3848972174
|
||
2 0.6420696962 17.4716051922
|
||
3 0.7117234725 19.3669808627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -108.667521363812810
|
||
@@ 4 2 -108.664334904271001
|
||
@@ 4 3 -108.594681127899975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.3849 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.4377 %
|
||
|
||
Double Excitation Contribution (+/-): 1.0890 % / 47.4734 %
|
||
|
||
||T1||/||T2|| : 1.0292
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.494158 |
|
||
| 3 2 | 1 1 | 7 | | -0.494066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | 0.383965 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.282214 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.384029 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.282269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.143440
|
||
|
||
|
||
Printed all double excitations greater than 0.139373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 53.4733 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1380 % / 45.3887 %
|
||
|
||
||T1||/||T2|| : 1.0721
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 14 | | 0.504007 |
|
||
| 3 2 | 1 1 | 7 | | 0.503975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.355645 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | -0.300530 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.355671 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | -0.300549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.146251
|
||
|
||
|
||
Printed all double excitations greater than 0.136421
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0158 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9842 %
|
||
|
||
||T1||/||T2|| : 0.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 5 1 | 18 | | 0.007941 |
|
||
| 3 2 | 5 1 | 11 | | 0.007941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 1 | 1 2 2 2 | 4 16 | (-) 4665 | -0.460799 |
|
||
| 6 5 3 1 | 7 1 1 2 | 21 15 | (-) 4657 | 0.536212 |
|
||
| 8 6 1 2 | 2 6 1 1 | 2 34 | (-) 5113 | -0.460846 |
|
||
| 7 6 2 2 | 4 6 1 1 | 10 34 | (-) 5121 | 0.536286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.002511
|
||
|
||
|
||
Printed all double excitations greater than 0.199984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6750
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
2 3.72372983D-01 8.99901795D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72372983D-01-8.99901795D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785212
|
||
2 0.37237298
|
||
3 0.37237298
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00899902
|
||
3 -0.00899902
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72237854D-01 9.53974489D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72237854D-01-9.53974489D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37223785
|
||
3 0.37223785
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00953974
|
||
3 -0.00953974
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72224883D-01 9.60862394D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72224883D-01-9.60862394D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222488
|
||
3 0.37222488
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00960862
|
||
3 -0.00960862
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72234642D-01 9.66964909D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72234642D-01-9.66964909D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37223464
|
||
3 0.37223464
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00966965
|
||
3 -0.00966965
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72242048D-01 9.67392457D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72242048D-01-9.67392457D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37224205
|
||
3 0.37224205
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00967392
|
||
3 -0.00967392
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72233141D-01 9.68740808D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72233141D-01-9.68740808D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37223314
|
||
3 0.37223314
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00968741
|
||
3 -0.00968741
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72235722D-01 9.69319944D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72235722D-01-9.69319944D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37223572
|
||
3 0.37223572
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00969320
|
||
3 -0.00969320
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72229391D-01 9.69417845D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72229391D-01-9.69417845D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222939
|
||
3 0.37222939
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00969418
|
||
3 -0.00969418
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72228735D-01 9.69254500D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72228735D-01-9.69254500D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222873
|
||
3 0.37222873
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00969255
|
||
3 -0.00969255
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72228956D-01 9.69698195D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72228956D-01-9.69698195D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222896
|
||
3 0.37222896
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00969698
|
||
3 -0.00969698
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72223026D-01 9.70236181D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72223026D-01-9.70236181D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222303
|
||
3 0.37222303
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970236
|
||
3 -0.00970236
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72220938D-01 9.70759779D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72220938D-01-9.70759779D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222094
|
||
3 0.37222094
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970760
|
||
3 -0.00970760
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221165D-01 9.70649690D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221165D-01-9.70649690D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222116
|
||
3 0.37222116
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970650
|
||
3 -0.00970650
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72220562D-01 9.70577219D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72220562D-01-9.70577219D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222056
|
||
3 0.37222056
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970577
|
||
3 -0.00970577
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72220674D-01 9.70564975D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72220674D-01-9.70564975D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222067
|
||
3 0.37222067
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970565
|
||
3 -0.00970565
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72220794D-01 9.70573527D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72220794D-01-9.70573527D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222079
|
||
3 0.37222079
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970574
|
||
3 -0.00970574
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221004D-01 9.70545753D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221004D-01-9.70545753D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222100
|
||
3 0.37222100
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970546
|
||
3 -0.00970546
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221823D-01 9.70675276D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221823D-01-9.70675276D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222182
|
||
3 0.37222182
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970675
|
||
3 -0.00970675
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72220709D-01 9.70589754D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72220709D-01-9.70589754D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222071
|
||
3 0.37222071
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970590
|
||
3 -0.00970590
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221200D-01 9.70549957D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221200D-01-9.70549957D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222120
|
||
3 0.37222120
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970550
|
||
3 -0.00970550
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221331D-01 9.70444085D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221331D-01-9.70444085D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222133
|
||
3 0.37222133
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970444
|
||
3 -0.00970444
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221540D-01 9.70423324D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221540D-01-9.70423324D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222154
|
||
3 0.37222154
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970423
|
||
3 -0.00970423
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222340D-01 9.70323018D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222340D-01-9.70323018D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222234
|
||
3 0.37222234
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970323
|
||
3 -0.00970323
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222860D-01 9.70423142D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222860D-01-9.70423142D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222286
|
||
3 0.37222286
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970423
|
||
3 -0.00970423
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222862D-01 9.70416020D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222862D-01-9.70416020D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222286
|
||
3 0.37222286
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970416
|
||
3 -0.00970416
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222409D-01 9.70352252D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222409D-01-9.70352252D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222241
|
||
3 0.37222241
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970352
|
||
3 -0.00970352
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221527D-01 9.70294055D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221527D-01-9.70294055D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222153
|
||
3 0.37222153
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970294
|
||
3 -0.00970294
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72221715D-01 9.70278452D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72221715D-01-9.70278452D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222172
|
||
3 0.37222172
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970278
|
||
3 -0.00970278
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222548D-01 9.70364369D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222548D-01-9.70364369D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222255
|
||
3 0.37222255
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970364
|
||
3 -0.00970364
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222421D-01 9.70329371D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222421D-01-9.70329371D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222242
|
||
3 0.37222242
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970329
|
||
3 -0.00970329
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222366D-01 9.70325036D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222366D-01-9.70325036D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785159
|
||
2 0.37222237
|
||
3 0.37222237
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970325
|
||
3 -0.00970325
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222858D-01 9.70316844D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222858D-01-9.70316844D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785161
|
||
2 0.37222286
|
||
3 0.37222286
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970317
|
||
3 -0.00970317
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222826D-01 9.70334295D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222826D-01-9.70334295D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785162
|
||
2 0.37222283
|
||
3 0.37222283
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970334
|
||
3 -0.00970334
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72222774D-01 9.70303466D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72222774D-01-9.70303466D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785161
|
||
2 0.37222277
|
||
3 0.37222277
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970303
|
||
3 -0.00970303
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
2 3.72223280D-01 9.70335287D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
3 3.72223280D-01-9.70335287D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.33785160
|
||
2 0.37222328
|
||
3 0.37222328
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
2 0.00970335
|
||
3 -0.00970335
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
*** CCEQ_SOL-MAXIMUM NUMBER OF MICROITERATIONS 40 REACHED.
|
||
|
||
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
|
||
Date and time (Linux) : Wed Oct 9 09:36:25 2019
|
||
Host name : nazare079.cluster
|
||
|
||
Reason: *** CCEQ_SOL-MAX. MICROITERATIONS REACHED
|
||
|
||
Total CPU time used in DALTON: 2 minutes 25 seconds
|
||
Total wall time used in DALTON: 15.19 seconds
|
||
|
||
|
||
QTRACE dump of internal trace stack
|
||
|
||
========================
|
||
level module
|
||
========================
|
||
6 CCEQ_SOL
|
||
5 CC_EXCI
|
||
4 CC_DRV
|
||
3 CC
|
||
2 DALTON
|
||
1 DALTON main
|
||
========================
|
||
|