4034 lines
161 KiB
Plaintext
4034 lines
161 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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|
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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
|
||
the code or for the correctness of the results.
|
||
|
||
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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|
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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,
|
||
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) : Sun Jan 26 08:40:43 2020
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Host name : nazare088.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
|
||
| 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
|
||
| 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
|
||
Static linking | ON
|
||
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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|
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|
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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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||
.MAX IT
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100
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*CCEXCI
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||
.NCCEXCI
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||
1 1 1 1
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||
1 1 1 1
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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-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 3.000
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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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****************************************************************************
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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: CO/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: 6.00000
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Number of symmetry independent centers: 1
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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 = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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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 = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
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|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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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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|
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 1.28594782 Isotope 1
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6 : 0.00000000 0.00000000 -1.71405218 Isotope 1
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|
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The following elements were found: X Y
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||
|
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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||
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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||
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Reflection in the yz-plane
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Reflection in the xz-plane
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||
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
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Oyz | Oyz Oxz C2z E
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||
|
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* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
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* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
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||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7140521770
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2859478230
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.587532 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.587532
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 17.279406 0.000000 1.000000 0.000000
|
||
IC 17.279406 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 29247.48 MHz ( 0.975591 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00326952 0.00831030 0.02772016
|
||
|
||
|
||
Time used in DERHAM is 0.13 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.61 seconds
|
||
Total CPU time used in HERMIT: 4.94 seconds
|
||
Total wall time used in HERMIT: 1.25 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 1 1 1 1
|
||
NCCEXCI for triplet: 1 1 1 1
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.681852 -11.339772 -1.395551 -0.804454 -0.522498
|
||
-0.260772
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.653420 -0.369680
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.653420 -0.369680
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 08:40:44 2020
|
||
Host name : nazare088.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/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 EWMO " 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 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 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
|
||
-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 )
|
||
CPU time used in FORMSUP is 1.20 seconds
|
||
WALL time used in FORMSUP is 0.64 seconds
|
||
@ 1 -112.304736869 2.15D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.996611
|
||
@ MULPOP C 0.95; O -0.95;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.330156714 2.07D+00 -2.54D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.022971
|
||
@ MULPOP C -0.20; O 0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.533660047 1.88D-01 -2.04D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.008691
|
||
@ MULPOP C 0.38; O -0.38;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.537742379 9.96D-02 -4.08D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008687
|
||
@ MULPOP C 0.44; O -0.44;
|
||
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.539381797 5.45D-02 -1.64D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008718
|
||
@ MULPOP C 0.44; O -0.44;
|
||
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.540567460 2.74D-02 -1.19D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008650
|
||
@ MULPOP C 0.44; O -0.44;
|
||
6 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.540948875 4.86D-03 -3.81D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.008538
|
||
@ MULPOP C 0.44; O -0.44;
|
||
7 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.540959414 1.06D-03 -1.05D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.008510
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.540959823 2.05D-04 -4.09D-07 5 1 1 0
|
||
Virial theorem: -V/T = 2.008501
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.540959826 1.59D-05 -3.45D-09 5 1 1 0
|
||
Virial theorem: -V/T = 2.008500
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.540959826 3.42D-06 -2.96D-11 5 1 1 0
|
||
Virial theorem: -V/T = 2.008500
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 12 -112.540959826 1.33D-06 -1.08D-12 5 1 1 0
|
||
Virial theorem: -V/T = 2.008500
|
||
@ MULPOP C 0.45; O -0.45;
|
||
-----------------------------------------------------------------------------
|
||
@ 13 -112.540959826 3.17D-07 0.00D+00 5 1 1 0
|
||
|
||
@ *** DIIS converged in 13 iterations !
|
||
@ Converged SCF energy, gradient: -112.540959826232 3.17D-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 : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.64444178 -11.51829816 -1.27997271 -0.80288471 -0.53183197
|
||
0.17249940 0.18647759 0.33808327 0.46769489 0.54519784
|
||
0.70779360 0.78189778 0.85910526 1.19308166 1.27359939
|
||
1.55824483 1.68236325 1.85982377 1.96214866 1.97784510
|
||
2.06826520 2.34608576 2.45655404 3.38466574 3.53306819
|
||
|
||
2 B1 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065
|
||
0.95733612 1.48975768 1.76689278 1.82687262 1.97162791
|
||
2.23913639 2.47319337 3.44980222 3.78339638 3.89150064
|
||
4.15899568 4.60359132 5.02121362 5.97349575 6.10109284
|
||
6.15300933
|
||
|
||
3 B2 -0.49851735 0.00073358 0.27469515 0.56868208 0.68078065
|
||
0.95733612 1.48975768 1.76689278 1.82687262 1.97162791
|
||
2.23913639 2.47319337 3.44980222 3.78339638 3.89150064
|
||
4.15899568 4.60359132 5.02121362 5.97349575 6.10109284
|
||
6.15300933
|
||
|
||
4 A2 0.54519784 1.27359939 1.68236325 1.96214866 3.53306819
|
||
3.76434351 4.19041418 4.98224382 5.27591019 6.20411203
|
||
7.32817640 9.35218740 9.47926361 11.61047885 12.15096451
|
||
21.39888275
|
||
|
||
E(LUMO) : 0.00073358 au (symmetry 2)
|
||
- E(HOMO) : -0.49851735 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.49925093 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.815 1.044
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.540959826232
|
||
@ Nuclear repulsion: 16.000000000000
|
||
@ Electronic energy: -128.540959826232
|
||
|
||
@ Final gradient norm: 0.000000317092
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 08:40:45 2020
|
||
Host name : nazare088.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 26Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0000 1.0020 -0.0042 -0.0033 0.0018 -0.0060 -0.0097
|
||
2 C :s 0.0001 0.0054 0.2702 0.9101 0.2829 0.3744 0.1382
|
||
3 C :s 0.0009 0.0059 -0.0000 0.0188 -0.0257 0.6315 1.2277
|
||
4 C :s -0.0024 -0.0147 -0.0196 0.0144 0.0542 0.2191 -0.0179
|
||
5 C :s -0.0001 -0.0054 -0.0368 -0.1131 0.1526 -1.9111 -6.0370
|
||
6 C :pz 0.0002 0.0169 0.1518 -0.0574 -0.7063 0.2492 -0.3149
|
||
7 C :pz 0.0001 -0.0093 0.0053 0.0060 0.0029 0.2788 0.0761
|
||
8 C :pz -0.0018 -0.0095 -0.0465 -0.0116 0.0477 -1.2238 -0.5057
|
||
9 C :pz -0.0001 -0.0040 -0.0263 -0.0094 0.0938 1.5719 -0.9153
|
||
10 C :dxx -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193
|
||
11 C :dyy -0.0001 -0.0008 -0.0001 0.0021 0.0028 -0.0146 -0.0193
|
||
12 C :dzz 0.0002 -0.0015 0.0025 0.0043 -0.0008 -0.0010 -0.0225
|
||
13 C :dxx 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396
|
||
14 C :dyy 0.0008 0.0038 -0.0065 -0.0063 -0.0036 0.1770 0.2396
|
||
15 C :dzz -0.0011 0.0075 0.0066 -0.0094 -0.0240 0.0493 0.3049
|
||
16 C :dxx 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554
|
||
17 C :dyy 0.0001 0.0013 -0.0043 0.0054 -0.0099 0.4177 0.8554
|
||
18 C :dzz -0.0003 0.0016 0.0036 0.0061 -0.0139 0.5948 0.6798
|
||
22 C :fxxz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369
|
||
23 C :fyyz 0.0001 0.0004 0.0023 0.0006 -0.0022 0.1386 0.0369
|
||
24 C :fzzz -0.0001 0.0008 0.0048 0.0009 -0.0008 0.1566 0.0134
|
||
26 C :g500 -0.0001 -0.0005 0.0006 0.0014 0.0006 -0.0117 -0.0083
|
||
27 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106
|
||
29 C :g500 0.0000 -0.0009 0.0002 0.0017 0.0012 -0.0036 -0.0106
|
||
30 C :g500 0.0001 -0.0005 0.0003 0.0012 0.0006 0.0050 -0.0112
|
||
31 O :s 1.0017 0.0000 -0.0075 -0.0002 0.0021 -0.0143 0.0171
|
||
32 O :s 0.0056 0.0004 0.8809 -0.3480 0.1387 -0.2399 0.2777
|
||
33 O :s 0.0003 -0.0001 0.0052 -0.0063 0.0008 0.1479 -0.2023
|
||
34 O :s -0.0030 -0.0006 -0.0093 -0.0011 -0.0001 0.2460 -0.3294
|
||
35 O :s -0.0020 -0.0004 -0.0226 -0.0505 0.0675 -2.0723 2.6691
|
||
36 O :pz -0.0094 -0.0002 -0.0637 -0.3234 0.6165 0.3561 -0.1605
|
||
37 O :pz 0.0065 -0.0011 0.0036 0.0056 -0.0004 0.0493 -0.1210
|
||
38 O :pz 0.0005 0.0044 -0.0207 -0.0015 -0.0235 -0.2176 0.4849
|
||
39 O :pz 0.0020 0.0003 0.0085 0.0148 0.0264 0.7224 -0.7875
|
||
43 O :dxx 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131
|
||
44 O :dyy 0.0021 -0.0000 -0.0039 -0.0001 0.0009 0.0080 -0.0131
|
||
45 O :dzz 0.0009 0.0002 -0.0005 0.0030 -0.0044 0.0163 -0.0224
|
||
46 O :dxx 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317
|
||
47 O :dyy 0.0002 -0.0001 0.0023 -0.0030 0.0009 0.1678 -0.2317
|
||
48 O :dzz 0.0009 -0.0006 0.0092 0.0097 -0.0200 0.1029 -0.1304
|
||
52 O :fxxz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544
|
||
53 O :fyyz 0.0003 -0.0004 0.0025 0.0013 0.0014 0.0267 -0.0544
|
||
54 O :fzzz 0.0002 -0.0004 0.0005 -0.0011 0.0057 0.0335 -0.0696
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0017 -0.0133 0.0000 0.0113 0.0588 0.0283 0.0449
|
||
2 C :s 0.2951 -0.0579 0.0000 0.1224 0.8480 0.2461 0.2844
|
||
3 C :s 0.1453 -0.3513 -0.0000 -0.1649 -3.3179 -1.0053 -1.0026
|
||
4 C :s 0.3651 1.7569 0.0000 -0.5202 2.9541 1.2284 0.2149
|
||
5 C :s -1.8981 -0.0407 0.0000 -2.6264 8.1145 -0.4096 -0.4175
|
||
6 C :pz 0.7861 -0.0540 0.0000 0.0240 -0.0478 -0.9030 0.6898
|
||
7 C :pz -0.6938 -0.6825 0.0000 0.8463 -0.0548 -1.1207 4.4610
|
||
8 C :pz 3.1091 3.4666 -0.0000 -4.1296 0.4790 4.5762 -19.0055
|
||
9 C :pz -2.1729 0.0978 -0.0000 -1.5864 0.9136 -2.0764 -0.3626
|
||
10 C :dxx 0.0166 -0.0008 -0.2004 -0.0232 0.0135 0.1024 0.0969
|
||
11 C :dyy 0.0166 -0.0008 0.2004 -0.0232 0.0135 0.1024 0.0969
|
||
12 C :dzz -0.0250 0.0388 -0.0000 0.0429 0.1194 -0.1669 -0.2483
|
||
13 C :dxx -0.0561 -0.0323 1.0348 0.0956 -0.4922 -0.6725 -0.7116
|
||
14 C :dyy -0.0561 -0.0323 -1.0348 0.0956 -0.4922 -0.6725 -0.7116
|
||
15 C :dzz 0.1503 -0.2157 -0.0000 -0.2227 -1.0430 0.7335 1.1840
|
||
16 C :dxx 0.2538 -0.0770 -0.6501 -0.1657 -2.1256 -0.0690 -0.2319
|
||
17 C :dyy 0.2538 -0.0770 0.6501 -0.1657 -2.1256 -0.0690 -0.2319
|
||
18 C :dzz -0.1028 0.8562 -0.0000 -0.5404 -1.4249 -1.6620 -2.4957
|
||
19 C :fxxz -0.0177 -0.0114 -0.0002 0.0180 -0.0037 -0.0314 0.0871
|
||
20 C :fyyz -0.0177 -0.0114 0.0002 0.0180 -0.0037 -0.0314 0.0871
|
||
21 C :fzzz -0.0169 -0.0161 -0.0000 0.0140 -0.0054 -0.0211 0.0885
|
||
22 C :fxxz -0.3163 -0.3234 -0.0017 0.3602 -0.0453 -0.5192 1.9053
|
||
23 C :fyyz -0.3163 -0.3234 0.0017 0.3602 -0.0453 -0.5192 1.9053
|
||
24 C :fzzz -0.3492 -0.1957 0.0000 0.3012 -0.0145 -0.5762 1.9174
|
||
25 C :g500 0.0075 -0.0026 -0.0964 -0.0120 -0.0050 0.0456 0.0475
|
||
26 C :g500 0.0149 -0.0053 0.0000 -0.0241 -0.0099 0.0911 0.0949
|
||
27 C :g500 -0.0030 0.0100 -0.0961 0.0126 0.0377 -0.0332 -0.0698
|
||
28 C :g500 0.0075 -0.0026 0.0964 -0.0120 -0.0050 0.0456 0.0475
|
||
29 C :g500 -0.0030 0.0100 0.0961 0.0126 0.0377 -0.0332 -0.0698
|
||
30 C :g500 -0.0138 0.0259 -0.0000 0.0116 0.0481 -0.0838 -0.1200
|
||
31 O :s 0.0247 0.0542 -0.0000 0.1204 -0.0304 0.0333 0.0024
|
||
32 O :s -0.0532 0.0309 -0.0000 0.1635 -0.0256 0.1200 -0.0044
|
||
33 O :s -0.2921 -0.4919 0.0000 -1.4131 0.4389 -0.4558 -0.1827
|
||
34 O :s -0.4017 -0.0316 -0.0000 -1.8752 0.5958 -0.7435 -1.0207
|
||
35 O :s 2.8692 0.0500 -0.0000 12.1000 -3.9752 5.8890 8.0692
|
||
36 O :pz 0.4943 -0.3583 -0.0000 0.2407 0.1432 -0.3808 -0.3403
|
||
37 O :pz 0.0259 0.3538 0.0000 -0.5878 -0.1324 0.5062 0.6624
|
||
38 O :pz -0.1036 -1.6029 0.0000 2.3345 0.5416 -1.9583 -2.4060
|
||
39 O :pz -0.1825 2.3831 -0.0000 -3.5053 0.1779 -0.6298 -2.5356
|
||
40 O :dxx -0.0112 -0.0186 -0.0037 -0.0475 0.0123 -0.0133 -0.0039
|
||
41 O :dyy -0.0112 -0.0186 0.0037 -0.0475 0.0123 -0.0133 -0.0039
|
||
42 O :dzz -0.0072 -0.0219 0.0000 -0.0492 0.0126 -0.0117 0.0020
|
||
43 O :dxx -0.0219 -0.0463 0.0084 -0.0901 0.0290 -0.0263 -0.0009
|
||
44 O :dyy -0.0219 -0.0463 -0.0084 -0.0901 0.0290 -0.0263 -0.0009
|
||
45 O :dzz -0.0190 -0.0031 0.0000 -0.1195 0.0480 -0.0593 -0.0682
|
||
46 O :dxx -0.3001 -0.2885 -0.0219 -1.4059 0.4280 -0.4793 -0.3610
|
||
47 O :dyy -0.3001 -0.2885 0.0219 -1.4059 0.4280 -0.4793 -0.3610
|
||
48 O :dzz -0.2047 -0.6425 0.0000 -1.1784 0.3665 -0.3794 -0.2611
|
||
49 O :fxxz -0.0002 0.0161 0.0008 -0.0129 -0.0010 0.0062 0.0076
|
||
50 O :fyyz -0.0002 0.0161 -0.0008 -0.0129 -0.0010 0.0062 0.0076
|
||
51 O :fzzz 0.0005 0.0101 -0.0000 -0.0085 -0.0031 0.0074 0.0075
|
||
52 O :fxxz 0.0139 0.1905 -0.0011 -0.2472 -0.0536 0.1971 0.2320
|
||
53 O :fyyz 0.0139 0.1905 0.0011 -0.2472 -0.0536 0.1971 0.2320
|
||
54 O :fzzz 0.0033 0.2309 -0.0000 -0.2749 -0.0410 0.1895 0.2279
|
||
55 O :g500 -0.0037 -0.0063 -0.0010 -0.0155 0.0050 -0.0052 -0.0011
|
||
56 O :g500 -0.0073 -0.0127 0.0000 -0.0310 0.0099 -0.0104 -0.0021
|
||
57 O :g500 -0.0059 -0.0091 -0.0014 -0.0352 0.0084 -0.0089 -0.0088
|
||
58 O :g500 -0.0037 -0.0063 0.0010 -0.0155 0.0050 -0.0052 -0.0011
|
||
59 O :g500 -0.0059 -0.0091 0.0014 -0.0352 0.0084 -0.0089 -0.0088
|
||
60 O :g500 -0.0026 -0.0068 0.0000 -0.0172 0.0030 -0.0029 0.0020
|
||
|
||
Orbital 15
|
||
10 C :dxx 0.0258
|
||
11 C :dyy -0.0258
|
||
13 C :dxx -0.1329
|
||
14 C :dyy 0.1329
|
||
16 C :dxx 0.1565
|
||
17 C :dyy -0.1565
|
||
19 C :fxxz 0.0119
|
||
20 C :fyyz -0.0119
|
||
22 C :fxxz -0.1033
|
||
23 C :fyyz 0.1033
|
||
25 C :g500 0.0116
|
||
27 C :g500 0.0114
|
||
28 C :g500 -0.0116
|
||
29 C :g500 -0.0114
|
||
40 O :dxx -0.0402
|
||
41 O :dyy 0.0402
|
||
43 O :dxx 0.1260
|
||
44 O :dyy -0.1260
|
||
46 O :dxx -0.5073
|
||
47 O :dyy 0.5073
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036
|
||
2 C :px -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756
|
||
3 C :px 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572
|
||
4 C :px -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705
|
||
5 C :dxz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617
|
||
6 C :dxz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010
|
||
7 C :dxz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291
|
||
8 C :fxxx -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
|
||
9 C :fxyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
|
||
10 C :fxzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029
|
||
11 C :fxxx -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
|
||
12 C :fxyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
|
||
13 C :fxzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977
|
||
14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
|
||
15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
|
||
16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458
|
||
17 O :px -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799
|
||
18 O :px -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108
|
||
19 O :px 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272
|
||
20 O :px -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509
|
||
21 O :dxz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549
|
||
22 O :dxz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257
|
||
23 O :dxz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676
|
||
24 O :fxxx -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
|
||
25 O :fxyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
|
||
26 O :fxzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025
|
||
27 O :fxxx -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
|
||
28 O :fxyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
|
||
29 O :fxzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0322 0.0000 0.0683 -1.0300
|
||
2 C :px -0.1953 -0.0000 0.0500 2.5346
|
||
3 C :px 0.9518 -0.0000 -0.0111 -11.7259
|
||
4 C :px -0.0119 -0.0000 0.4733 1.3386
|
||
5 C :dxz -0.8746 -0.0000 0.5633 0.0161
|
||
6 C :dxz 5.3055 -0.0000 -3.5113 -0.1476
|
||
7 C :dxz -0.8324 -0.0000 0.9541 0.0463
|
||
8 C :fxxx -0.0081 -0.0229 0.0026 0.0959
|
||
9 C :fxyy -0.0081 0.0686 0.0026 0.0959
|
||
10 C :fxzz -0.0021 -0.0000 -0.0385 0.1012
|
||
11 C :fxxx -0.0976 0.2150 -0.0978 1.6996
|
||
12 C :fxyy -0.0976 -0.6450 -0.0978 1.6996
|
||
13 C :fxzz -0.1662 0.0000 0.2583 1.6547
|
||
14 C :g500 -0.4513 0.0004 0.2860 0.0096
|
||
15 C :g500 -0.4513 -0.0011 0.2860 0.0096
|
||
16 C :g500 -0.4488 -0.0000 0.2934 0.0130
|
||
17 O :px -0.3646 0.0000 -0.5293 -0.0795
|
||
18 O :px -1.9231 -0.0000 -3.2296 -0.4954
|
||
19 O :px 7.1250 0.0000 11.8887 1.7909
|
||
20 O :px -0.6878 0.0000 -1.7040 -0.2543
|
||
21 O :dxz 0.0344 0.0000 -0.0098 0.0052
|
||
22 O :dxz -0.1034 -0.0000 0.0591 -0.0379
|
||
23 O :dxz 0.5647 -0.0000 0.1959 0.0655
|
||
24 O :fxxx -0.0297 -0.0009 -0.0524 -0.0058
|
||
25 O :fxyy -0.0297 0.0028 -0.0524 -0.0058
|
||
26 O :fxzz -0.0337 -0.0000 -0.0424 -0.0049
|
||
27 O :fxxx -0.8208 0.0074 -1.3518 -0.1932
|
||
28 O :fxyy -0.8208 -0.0221 -1.3518 -0.1932
|
||
29 O :fxzz -0.7946 0.0000 -1.4240 -0.1927
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.3213 -0.7918 0.5314 0.1458 0.0178 1.2238 0.1036
|
||
2 C :py -0.0029 -0.0709 -1.0322 0.1239 -0.0988 2.8977 -0.4756
|
||
3 C :py 0.0368 0.3649 4.7536 -0.6044 0.4565 -12.2811 1.9572
|
||
4 C :py -0.0078 -0.3665 -2.0118 -0.4622 -0.7161 1.3049 0.0705
|
||
5 C :dyz -0.0035 0.0051 0.0137 0.1128 -0.3963 -0.0250 0.4617
|
||
6 C :dyz -0.0169 -0.0147 -0.0576 -0.5652 2.0373 0.1503 -2.8010
|
||
7 C :dyz -0.0314 0.0256 0.0295 0.2658 -1.6084 -0.0525 1.2291
|
||
8 C :fxxy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
|
||
9 C :fyyy -0.0005 -0.0030 -0.0264 0.0036 -0.0031 0.0657 -0.0113
|
||
10 C :fyzz -0.0012 -0.0015 -0.0268 0.0075 0.0012 0.0620 -0.0029
|
||
11 C :fxxy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
|
||
12 C :fyyy -0.0032 -0.0408 -0.4878 0.0707 -0.0429 1.3218 -0.1740
|
||
13 C :fyzz -0.0099 -0.0352 -0.4890 0.0504 -0.0706 1.3377 -0.2977
|
||
14 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
|
||
15 C :g500 0.0002 0.0021 0.0060 0.0547 -0.1867 -0.0137 0.2300
|
||
16 C :g500 -0.0006 0.0019 0.0060 0.0523 -0.1900 -0.0127 0.2458
|
||
17 O :py -0.8416 0.4164 0.0047 -0.6743 -0.0481 0.1379 0.1799
|
||
18 O :py -0.0001 0.0624 0.0383 1.2545 0.3966 -0.1510 0.2108
|
||
19 O :py 0.0310 -0.2466 -0.1344 -4.8044 -1.5089 0.5761 -0.7272
|
||
20 O :py -0.0517 0.1974 0.1418 1.9686 1.4038 -0.2222 -0.7509
|
||
21 O :dyz 0.0024 0.0008 -0.0024 0.0009 0.0055 0.0027 0.0549
|
||
22 O :dyz 0.0040 0.0038 0.0026 0.0026 0.0157 -0.0018 -0.1257
|
||
23 O :dyz 0.0203 0.0078 -0.0073 -0.0084 -0.0528 -0.0076 1.0676
|
||
24 O :fxxy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
|
||
25 O :fyyy -0.0004 0.0012 0.0001 0.0207 0.0068 -0.0016 0.0031
|
||
26 O :fyzz -0.0009 0.0011 0.0004 0.0193 0.0034 -0.0012 0.0025
|
||
27 O :fxxy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
|
||
28 O :fyyy -0.0032 0.0278 0.0123 0.5287 0.1641 -0.0562 0.0873
|
||
29 O :fyzz -0.0071 0.0273 0.0176 0.5357 0.1713 -0.0631 0.0935
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py 0.0322 0.0000 0.0683 -1.0300
|
||
2 C :py -0.1953 -0.0000 0.0500 2.5346
|
||
3 C :py 0.9518 0.0000 -0.0111 -11.7259
|
||
4 C :py -0.0119 -0.0000 0.4733 1.3386
|
||
5 C :dyz -0.8746 -0.0000 0.5633 0.0161
|
||
6 C :dyz 5.3055 0.0000 -3.5113 -0.1476
|
||
7 C :dyz -0.8324 -0.0000 0.9541 0.0463
|
||
8 C :fxxy -0.0081 0.0686 0.0026 0.0959
|
||
9 C :fyyy -0.0081 -0.0229 0.0026 0.0959
|
||
10 C :fyzz -0.0021 0.0000 -0.0385 0.1012
|
||
11 C :fxxy -0.0976 -0.6450 -0.0978 1.6996
|
||
12 C :fyyy -0.0976 0.2150 -0.0978 1.6996
|
||
13 C :fyzz -0.1662 -0.0000 0.2583 1.6547
|
||
14 C :g500 -0.4513 -0.0011 0.2860 0.0096
|
||
15 C :g500 -0.4513 0.0004 0.2860 0.0096
|
||
16 C :g500 -0.4488 -0.0000 0.2934 0.0130
|
||
17 O :py -0.3646 -0.0000 -0.5293 -0.0795
|
||
18 O :py -1.9231 0.0000 -3.2296 -0.4954
|
||
19 O :py 7.1250 0.0000 11.8887 1.7909
|
||
20 O :py -0.6878 0.0000 -1.7040 -0.2543
|
||
21 O :dyz 0.0344 0.0000 -0.0098 0.0052
|
||
22 O :dyz -0.1034 -0.0000 0.0591 -0.0379
|
||
23 O :dyz 0.5647 0.0000 0.1959 0.0655
|
||
24 O :fxxy -0.0297 0.0028 -0.0524 -0.0058
|
||
25 O :fyyy -0.0297 -0.0009 -0.0524 -0.0058
|
||
26 O :fyzz -0.0337 -0.0000 -0.0424 -0.0049
|
||
27 O :fxxy -0.8208 -0.0221 -1.3518 -0.1932
|
||
28 O :fyyy -0.8208 0.0074 -1.3518 -0.1932
|
||
29 O :fyzz -0.7946 0.0000 -1.4240 -0.1927
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4009 -0.0516 -1.1503 0.1354 0.8428 2.5421 -0.2765
|
||
2 C :dxy 2.0697 0.2658 6.9504 -0.8058 -3.7282 -11.5735 1.2604
|
||
3 C :dxy -1.3002 -0.3130 -1.2301 0.2498 0.3984 1.0075 -0.2472
|
||
4 C :fxyz -0.0003 -0.0239 -0.0061 -0.1036 -0.0171 0.0108 -0.0132
|
||
5 C :fxyz -0.0034 0.2067 0.0797 1.0460 0.2956 -0.1294 -0.1316
|
||
6 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333
|
||
7 C :g500 -0.1929 -0.0232 -0.5926 0.0693 0.4207 1.2073 -0.1333
|
||
8 C :g500 -0.1922 -0.0228 -0.5951 0.0655 0.2855 1.2774 -0.0979
|
||
9 O :dxy -0.0074 0.0804 -0.0052 -0.0179 0.0170 0.0052 -0.0147
|
||
10 O :dxy 0.0168 -0.2519 0.0284 0.0337 -0.2223 -0.0510 -0.9812
|
||
11 O :dxy -0.0437 1.0147 0.0098 -0.4894 0.0210 0.0409 0.7906
|
||
12 O :fxyz 0.0016 -0.0006 0.0035 0.0059 -0.0803 0.0336 0.0127
|
||
13 O :fxyz -0.0023 -0.0040 -0.0308 -0.0713 0.9274 -0.4049 -0.1449
|
||
14 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353
|
||
15 O :g500 -0.0019 0.0157 -0.0022 0.0009 0.0038 0.0013 -0.0353
|
||
16 O :g500 -0.0028 0.0155 -0.0025 -0.0011 0.0016 0.0048 -0.0388
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.0878 0.0010
|
||
2 C :dxy 0.0000 0.3991 -0.0763
|
||
3 C :dxy -0.0000 0.0384 0.0555
|
||
4 C :fxyz -0.0000 0.1404 -1.1864
|
||
5 C :fxyz 0.0000 0.0867 0.6237
|
||
6 C :g500 -0.2887 -0.1479 -0.0075
|
||
7 C :g500 0.2887 -0.1479 -0.0075
|
||
8 C :g500 -0.0000 0.6034 0.1071
|
||
9 O :dxy -0.0000 -0.0126 0.0318
|
||
10 O :dxy 0.0000 0.0923 -0.0830
|
||
11 O :dxy 0.0000 -0.1955 -0.1637
|
||
12 O :fxyz -0.0000 -0.0127 -0.0007
|
||
13 O :fxyz 0.0000 0.4027 0.1442
|
||
14 O :g500 -0.0009 -0.0095 0.0152
|
||
15 O :g500 0.0009 -0.0095 0.0152
|
||
16 O :g500 0.0000 0.0466 0.0241
|
||
|
||
Total CPU time used in SIRIUS : 2.93 seconds
|
||
Total wall time used in SIRIUS : 1.07 seconds
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 08:40:45 2020
|
||
Host name : nazare088.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.0660051431357971
|
||
Iter. 1: Coupled cluster CC2 energy : -113.0586584131832097
|
||
Iter. 2: Coupled cluster CC2 energy : -113.0950636367626601
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1409286240799190
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1441301827418613
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1402793064940653
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1425592962451958
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1421980366053219
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1422735040011673
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1422736118376093
|
||
Iter. 10: Coupled cluster CC2 energy : -113.1422360246135952
|
||
Iter. 11: Coupled cluster CC2 energy : -113.1422312314226275
|
||
Iter. 12: Coupled cluster CC2 energy : -113.1422125092638851
|
||
Iter. 13: Coupled cluster CC2 energy : -113.1422088154299246
|
||
Iter. 14: Coupled cluster CC2 energy : -113.1422075534150196
|
||
Iter. 15: Coupled cluster CC2 energy : -113.1422071279624930
|
||
Iter. 16: Coupled cluster CC2 energy : -113.1422070584988546
|
||
Iter. 17: Coupled cluster CC2 energy : -113.1422070632069676
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.142207063207
|
||
Final 2-norm of the CC vector function: 2.89907597D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5409598262
|
||
|
||
Total MP2 energy: -113.0660051431
|
||
|
||
Total CC2 energy: -113.1422070632
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2001296193 5.4458039627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.942077443901610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6102 %
|
||
|
||
Double Excitation Contribution : 9.3898 %
|
||
|
||
||T1||/||T2|| : 3.1064
|
||
|
||
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 | 276 | | -0.657050 |
|
||
| 3 3 | 1 1 | 307 | | 0.656980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.144521 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.072903 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.144494 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.072885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
Printed all single excitations greater than 0.190379
|
||
|
||
Printed all double excitations greater than 0.061285
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1432709360 3.8986004869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.998936127159610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5309 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6780 % / 0.7911 %
|
||
|
||
||T1||/||T2|| : 6.2850
|
||
|
||
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 | 276 | | 0.678698 |
|
||
| 3 3 | 1 1 | 307 | | 0.678868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.101055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
|
||
Printed all single excitations greater than 0.197515
|
||
|
||
|
||
Printed all double excitations greater than 0.031427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2112392475 5.7481123232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.930967815733808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6025 %
|
||
|
||
Double Excitation Contribution : 8.3975 %
|
||
|
||
||T1||/||T2|| : 3.3028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.933983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066092 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.110762 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.075920 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.067496 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.131199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.191418
|
||
|
||
Printed all double excitations greater than 0.057957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1693392849 4.6079563428
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.972867778324797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5773 % / 1.4147 %
|
||
|
||
||T1||/||T2|| : 7.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.199041 |
|
||
| 2 1 | 1 5 | 125 | | 0.942809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041688 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.054255 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.040939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.197998
|
||
|
||
|
||
Printed all double excitations greater than 0.028227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2112392475 5.7481123232
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.930967815733808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6025 %
|
||
|
||
Double Excitation Contribution : 8.3975 %
|
||
|
||
||T1||/||T2|| : 3.3028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.933983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.066092 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.131199 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.067496 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.075920 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.110762 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.191418
|
||
|
||
Printed all double excitations greater than 0.057957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1693392849 4.6079563428
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.972867778324797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5773 % / 1.4147 %
|
||
|
||
||T1||/||T2|| : 7.0145
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.199041 |
|
||
| 3 1 | 1 5 | 125 | | 0.942809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040939 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.054255 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.197998
|
||
|
||
|
||
Printed all double excitations greater than 0.028227
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1891425819 5.1468314678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.953064481261393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8009 %
|
||
|
||
Double Excitation Contribution : 11.1991 %
|
||
|
||
||T1||/||T2|| : 2.8159
|
||
|
||
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 | 112 | | 0.650574 |
|
||
| 3 2 | 1 1 | 81 | | -0.650550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.128291 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.128306 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128306 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.128291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.188468
|
||
|
||
Printed all double excitations greater than 0.066930
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 1 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1685550354 4.5866158280
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.973652027836266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0342 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4922 % / 2.4736 %
|
||
|
||
||T1||/||T2|| : 5.7199
|
||
|
||
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 | 112 | | 0.679338 |
|
||
| 3 2 | 1 1 | 81 | | 0.679677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056208 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056175 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.061187 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.061220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.197012
|
||
|
||
|
||
Printed all double excitations greater than 0.034443
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1422070632069676
|
||
Iter. 1: Coupled cluster CCSD energy : -112.9621071528061265
|
||
Iter. 2: Coupled cluster CCSD energy : -113.0299336954688130
|
||
Iter. 3: Coupled cluster CCSD energy : -113.0499242895283771
|
||
Iter. 4: Coupled cluster CCSD energy : -113.0479319117181092
|
||
Iter. 5: Coupled cluster CCSD energy : -113.0459811953909650
|
||
Iter. 6: Coupled cluster CCSD energy : -113.0452559566932678
|
||
Iter. 7: Coupled cluster CCSD energy : -113.0447774259067018
|
||
Iter. 8: Coupled cluster CCSD energy : -113.0447461815215746
|
||
Iter. 9: Coupled cluster CCSD energy : -113.0447383343807246
|
||
Iter. 10: Coupled cluster CCSD energy : -113.0447378994032306
|
||
Iter. 11: Coupled cluster CCSD energy : -113.0447312606824966
|
||
Iter. 12: Coupled cluster CCSD energy : -113.0447324768322801
|
||
Iter. 13: Coupled cluster CCSD energy : -113.0447309611072200
|
||
Iter. 14: Coupled cluster CCSD energy : -113.0447306645996974
|
||
Iter. 15: Coupled cluster CCSD energy : -113.0447305774191733
|
||
Iter. 16: Coupled cluster CCSD energy : -113.0447306636127678
|
||
Iter. 17: Coupled cluster CCSD energy : -113.0447306409347448
|
||
Iter. 18: Coupled cluster CCSD energy : -113.0447306484392840
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.044730648439
|
||
Final 2-norm of the CC vector function: 8.20207421D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5409598262
|
||
|
||
Total RSTAR energy: -113.1422070632
|
||
|
||
Total CCSD energy: -113.0447306484
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 1 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1369220289 3.7258379351
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.907808619542664
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3310 %
|
||
|
||
Double Excitation Contribution : 8.6690 %
|
||
|
||
||T1||/||T2|| : 3.2458
|
||
|
||
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 | 276 | | -0.661348 |
|
||
| 3 3 | 1 1 | 307 | | 0.661358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.140939 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140932 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.191135
|
||
|
||
Printed all double excitations greater than 0.058886
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 1 roots.
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0889235483 2.4197328384
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.955807100129718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8995 % / 0.8550 %
|
||
|
||
||T1||/||T2|| : 7.4831
|
||
|
||
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 | 276 | | 0.681623 |
|
||
| 3 3 | 1 1 | 307 | | 0.681735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.066601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198238
|
||
|
||
|
||
Printed all double excitations greater than 0.026491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1746092790 4.7513601787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.870121369394028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1299 %
|
||
|
||
Double Excitation Contribution : 6.8701 %
|
||
|
||
||T1||/||T2|| : 3.6818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.939854 |
|
||
| 2 1 | 2 5 | 126 | | -0.193887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.064059 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.057242 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.109989 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.064326 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.076542 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193008
|
||
|
||
Printed all double excitations greater than 0.052422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1296521195 3.5280136361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.915078528983813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2517 % / 1.2627 %
|
||
|
||
||T1||/||T2|| : 8.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.950437 |
|
||
| 2 1 | 2 5 | 126 | | -0.208844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036153 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.045624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1746092790 4.7513601787
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.870121369394013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1299 %
|
||
|
||
Double Excitation Contribution : 6.8701 %
|
||
|
||
||T1||/||T2|| : 3.6818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.939854 |
|
||
| 3 1 | 2 5 | 126 | | -0.193887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.064059 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076542 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.064326 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.109989 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.057242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193008
|
||
|
||
Printed all double excitations greater than 0.052422
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1296521195 3.5280136361
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.915078528983813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4856 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2517 % / 1.2627 %
|
||
|
||
||T1||/||T2|| : 8.0643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.950437 |
|
||
| 3 1 | 2 5 | 126 | | -0.208844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.045624 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024612
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 1 roots.
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1339681485 3.6454587599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.910762499969564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5862 %
|
||
|
||
Double Excitation Contribution : 9.4138 %
|
||
|
||
||T1||/||T2|| : 3.1020
|
||
|
||
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 | 112 | | 0.658716 |
|
||
| 3 2 | 1 1 | 81 | | -0.658664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.116372 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116382 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.116383 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.116371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9602
|
||
|
||
Printed all single excitations greater than 0.190354
|
||
|
||
Printed all double excitations greater than 0.061364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 1 roots.
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1142206729 3.1081026155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.930509975521616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1081 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2885 % / 1.9272 %
|
||
|
||
||T1||/||T2|| : 6.6433
|
||
|
||
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 | 112 | | 0.683395 |
|
||
| 3 2 | 1 1 | 81 | | 0.683683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041525 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041504 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.052850 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.052879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.197772
|
||
|
||
|
||
Printed all double excitations greater than 0.029770
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.0447306484392840
|
||
Iter. 1: Coupled cluster CC3 energy : -113.1125909283195057
|
||
Iter. 2: Coupled cluster CC3 energy : -113.1036325263771403
|
||
Iter. 3: Coupled cluster CC3 energy : -113.1101118192432864
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1138884807013483
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1136660014632014
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1138373931929664
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1139008560450492
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1139054536804309
|
||
Iter. 9: Coupled cluster CC3 energy : -113.1139059218405407
|
||
Iter. 10: Coupled cluster CC3 energy : -113.1139058222109668
|
||
Iter. 11: Coupled cluster CC3 energy : -113.1139067247498531
|
||
Iter. 12: Coupled cluster CC3 energy : -113.1139078047245192
|
||
Iter. 13: Coupled cluster CC3 energy : -113.1139079198680122
|
||
Iter. 14: Coupled cluster CC3 energy : -113.1139081316392492
|
||
Iter. 15: Coupled cluster CC3 energy : -113.1139081519027201
|
||
Iter. 16: Coupled cluster CC3 energy : -113.1139081533640081
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.113908153364
|
||
Final 2-norm of the CC vector function: 8.99301981D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5409598262
|
||
|
||
Total RSTAR energy: -113.0447306484
|
||
|
||
Total CC3 energy: -113.1139081534
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 1 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136922
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1625305694 4.4226817695
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.951377583975429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.5476 %
|
||
|
||
Double Excitation Contribution : 13.4524 %
|
||
|
||
||T1||/||T2|| : 2.5365
|
||
|
||
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 | 276 | | -0.643820 |
|
||
| 3 3 | 1 1 | 307 | | 0.643821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.188689 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.090995 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.188689 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.090995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.186062
|
||
|
||
Printed all double excitations greater than 0.073355
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162202 4.413753
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162202
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162204 4.413808
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.951703684153657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.3635 %
|
||
|
||
Double Excitation Contribution : 13.6365 %
|
||
|
||
||T1||/||T2|| : 2.5166
|
||
|
||
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 | 276 | | -0.643099 |
|
||
| 3 3 | 1 1 | 307 | | 0.643099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.190496 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.091960 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.190496 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.091960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.185864
|
||
|
||
Printed all double excitations greater than 0.073855
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 1 roots.
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.088924
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1207446896 3.2856301394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.993163463788250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1329 %
|
||
|
||
Double Excitation Contribution (+/-): 1.8518 % / 1.0153 %
|
||
|
||
||T1||/||T2|| : 5.8205
|
||
|
||
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 | 276 | | 0.677678 |
|
||
| 3 3 | 1 1 | 307 | | 0.677746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.106738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9644
|
||
|
||
|
||
Printed all single excitations greater than 0.197112
|
||
|
||
|
||
Printed all double excitations greater than 0.033865
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.120745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.120815 3.287540
|
||
|
||
Converged root to diff. -0.000070 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.993093273100101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0614 %
|
||
|
||
Double Excitation Contribution (+/-): 1.9220 % / 1.0166 %
|
||
|
||
||T1||/||T2|| : 5.7471
|
||
|
||
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 | 276 | | 0.677404 |
|
||
| 3 3 | 1 1 | 307 | | 0.677456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.109403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
|
||
Printed all single excitations greater than 0.197039
|
||
|
||
|
||
Printed all double excitations greater than 0.034285
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1884616016 5.1283010490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.925446551800093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2663 %
|
||
|
||
Double Excitation Contribution : 9.7337 %
|
||
|
||
||T1||/||T2|| : 3.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.929636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071678 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.087180 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.131666 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.068986 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.190017
|
||
|
||
Printed all double excitations greater than 0.062398
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188342 5.125039
|
||
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188343 5.125073
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.925565186352330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2046 %
|
||
|
||
Double Excitation Contribution : 9.7954 %
|
||
|
||
||T1||/||T2|| : 3.0346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.929331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071716 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.087645 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.132371 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069750 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.189952
|
||
|
||
Printed all double excitations greater than 0.062595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.129652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1429002590 3.8885138501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.971007894409880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 1.9833 %
|
||
|
||
||T1||/||T2|| : 6.3819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.208987 |
|
||
| 2 1 | 1 5 | 125 | | 0.940826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041509 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.059406 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.055161 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.040331 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035691 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.197589
|
||
|
||
|
||
Printed all double excitations greater than 0.030961
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142771 3.885000
|
||
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142772 3.885017
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.971136411324593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4152 % / 1.9928 %
|
||
|
||
||T1||/||T2|| : 6.3662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.209335 |
|
||
| 2 1 | 1 5 | 125 | | 0.940716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041688 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.059620 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.055408 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.040415 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.035802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197577
|
||
|
||
|
||
Printed all double excitations greater than 0.031035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 1 roots.
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174609
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1884616016 5.1283010490
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.925446551800093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1283 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2663 %
|
||
|
||
Double Excitation Contribution : 9.7337 %
|
||
|
||
||T1||/||T2|| : 3.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.929636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071678 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111446 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.068986 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.131666 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.087180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.190017
|
||
|
||
Printed all double excitations greater than 0.062398
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188342 5.125039
|
||
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.188342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.188343 5.125073
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.925565186352330
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2046 %
|
||
|
||
Double Excitation Contribution : 9.7954 %
|
||
|
||
||T1||/||T2|| : 3.0346
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.929331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.071716 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111943 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069750 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.132371 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.087645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.189952
|
||
|
||
Printed all double excitations greater than 0.062595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 1 roots.
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.129652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1429002590 3.8885138501
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.971007894409880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4132 % / 1.9833 %
|
||
|
||
||T1||/||T2|| : 6.3819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.208987 |
|
||
| 3 1 | 1 5 | 125 | | 0.940826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.055161 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.059406 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035691 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041509 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.040331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.197589
|
||
|
||
|
||
Printed all double excitations greater than 0.030961
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142771 3.885000
|
||
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142772 3.885017
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.971136411324593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8850 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5920 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4152 % / 1.9928 %
|
||
|
||
||T1||/||T2|| : 6.3662
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.209335 |
|
||
| 3 1 | 1 5 | 125 | | 0.940716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.055408 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.059620 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.035802 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041688 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.040415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.197577
|
||
|
||
|
||
Printed all double excitations greater than 0.031035
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 1 roots.
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.133968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1597008780 4.3456819499
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.954207275364226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.6939 %
|
||
|
||
Double Excitation Contribution : 16.3061 %
|
||
|
||
||T1||/||T2|| : 2.2655
|
||
|
||
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 | 112 | | 0.633083 |
|
||
| 3 2 | 1 1 | 81 | | -0.633035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.165117 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.165130 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.165131 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.165116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.182969
|
||
|
||
Printed all double excitations greater than 0.080762
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159464 4.339236
|
||
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.159464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.159468 4.339335
|
||
|
||
Converged root to diff. -0.000004 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.954440536889294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4136 %
|
||
|
||
Double Excitation Contribution : 16.5864 %
|
||
|
||
||T1||/||T2|| : 2.2426
|
||
|
||
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 | 112 | | 0.631988 |
|
||
| 3 2 | 1 1 | 81 | | -0.631942 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.166951 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.166964 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166964 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.166950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.182662
|
||
|
||
Printed all double excitations greater than 0.081453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 1 roots.
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.114221
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1438912398 3.9154798099
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.970016913590996
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1322 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3092 % / 3.5586 %
|
||
|
||
||T1||/||T2|| : 4.9854
|
||
|
||
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 | 112 | | 0.677634 |
|
||
| 3 2 | 1 1 | 81 | | 0.677864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.063031 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.063006 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.080827 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.080860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.196094
|
||
|
||
|
||
Printed all double excitations greater than 0.039333
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143891
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143791 3.912749
|
||
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143791
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143790 3.912721
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.970118287377531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0409 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3098 % / 3.6493 %
|
||
|
||
||T1||/||T2|| : 4.9253
|
||
|
||
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 | 112 | | 0.677292 |
|
||
| 3 2 | 1 1 | 81 | | 0.677496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.064309 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.064287 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.082146 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.082176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.196001
|
||
|
||
|
||
Printed all double excitations greater than 0.039795
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.5409598262
|
||
Total MP2 energy: -113.0660051431
|
||
Total CC2 energy: -113.1422070632
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2001296 | 5.44580 | 43923.374 | 90.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1432709 | 3.89860 | 31444.336 | 97.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2112392 | 5.74811 | 46361.656 | 91.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1693393 | 4.60796 | 37165.677 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2112392 | 5.74811 | 46361.656 | 91.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1693393 | 4.60796 | 37165.677 | 98.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1891426 | 5.14683 | 41511.998 | 88.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1685550 | 4.58662 | 36993.554 | 97.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9420774439
|
||
1 ^3A1 -112.9989361272
|
||
1 ^1B1 -112.9309678157
|
||
1 ^3B1 -112.9728677783
|
||
1 ^1B2 -112.9309678157
|
||
1 ^3B2 -112.9728677783
|
||
1 ^1A2 -112.9530644813
|
||
1 ^3A2 -112.9736520278
|
||
|
||
|
||
Total SCF energy: -112.5409598262
|
||
Total RSTAR energy: -113.1422070632
|
||
Total CCSD energy: -113.0447306484
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1369220 | 3.72584 | 30050.912 | 91.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0889235 | 2.41973 | 19516.463 | 98.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1746093 | 4.75136 | 38322.307 | 93.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1296521 | 3.52801 | 28455.351 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1746093 | 4.75136 | 38322.307 | 93.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1296521 | 3.52801 | 28455.351 | 98.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1339681 | 3.64546 | 29402.610 | 90.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1142207 | 3.10810 | 25068.540 | 97.78 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9078086195
|
||
1 ^3A1 -112.9558071001
|
||
1 ^1B1 -112.8701213694
|
||
1 ^3B1 -112.9150785290
|
||
1 ^1B2 -112.8701213694
|
||
1 ^3B2 -112.9150785290
|
||
1 ^1A2 -112.9107625000
|
||
1 ^3A2 -112.9305099755
|
||
|
||
|
||
Total SCF energy: -112.5409598262
|
||
Total RSTAR energy: -113.0447306484
|
||
Total CC3 energy: -113.1139081534
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1622045 | 4.41381 | 35599.766 | 86.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1208149 | 3.28754 | 26515.801 | 97.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1883430 | 5.12507 | 41336.503 | 90.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1427717 | 3.88502 | 31334.775 | 97.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1883430 | 5.12507 | 41336.503 | 90.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1427717 | 3.88502 | 31334.775 | 97.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1594676 | 4.33933 | 34999.096 | 83.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1437899 | 3.91272 | 31558.228 | 96.04 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9517036842
|
||
1 ^3A1 -112.9930932731
|
||
1 ^1B1 -112.9255651864
|
||
1 ^3B1 -112.9711364113
|
||
1 ^1B2 -112.9255651864
|
||
1 ^3B2 -112.9711364113
|
||
1 ^1A2 -112.9544405369
|
||
1 ^3A2 -112.9701182874
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 23837.151 6006.336
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 10:20:52 2020
|
||
Host name : nazare088.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 hours 37 minutes 25 seconds
|
||
Total wall time used in DALTON: 1 hour 40 minutes 9 seconds
|
||
|
||
|
||
Date and time (Linux) : Sun Jan 26 10:20:52 2020
|
||
Host name : nazare088.cluster
|