9706 lines
451 KiB
Plaintext
9706 lines
451 KiB
Plaintext
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|
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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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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
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
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
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,
|
||
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,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
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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|
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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)
|
||
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)
|
||
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)
|
||
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)
|
||
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)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
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)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
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)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
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)
|
||
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)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Wed Jan 22 18:59:59 2020
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Host name : nazare065.cluster
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|
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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/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| 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
|
||
| 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
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
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||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 1.000
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
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||
|
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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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||
|
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Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 1.00000
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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 = 1 :
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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: 17.00000
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Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.02801329 Isotope 1
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||
1 : 0.00000000 0.00000000 -0.97198671 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.9719867132
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0280132868
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.274314 0.000000 1.000000 0.000000
|
||
IC 0.274314 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1842338.70 MHz ( 61.453804 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 17.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
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 -0.49576084 -1.26009828 -4.20323542
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 1.85 seconds
|
||
Total CPU time used in HERMIT: 2.16 seconds
|
||
Total wall time used in HERMIT: 0.56 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 9 3 3 1
|
||
|
||
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
|
||
-104.886218 -10.749217 -8.079595 -2.675813 -0.598615
|
||
-0.234329 -0.222224 -0.024543 -0.005593
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:00:00 2020
|
||
Host name : nazare065.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 18
|
||
@ 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 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 0.81 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -457.623482673 3.52D+00 -4.58D+02 5 2 2 0
|
||
Virial theorem: -V/T = 1.994693
|
||
@ MULPOP H 1.47; Cl -1.47;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -458.071159186 9.18D-01 -4.48D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.983773
|
||
@ MULPOP H 1.34; Cl -1.34;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -458.097849333 1.84D-01 -2.67D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.987007
|
||
@ MULPOP H 1.26; Cl -1.26;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -458.100766361 4.99D-02 -2.92D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.986631
|
||
@ MULPOP H 1.35; Cl -1.35;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -458.101056405 1.01D-02 -2.90D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.986658
|
||
@ MULPOP H 1.38; Cl -1.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -458.101072519 2.53D-03 -1.61D-05 5 2 2 0
|
||
Virial theorem: -V/T = 1.986653
|
||
@ MULPOP H 1.38; Cl -1.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -458.101073544 4.27D-04 -1.02D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.986656
|
||
@ MULPOP H 1.38; Cl -1.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -458.101073563 9.83D-05 -1.99D-08 5 2 2 0
|
||
Virial theorem: -V/T = 1.986654
|
||
@ MULPOP H 1.38; Cl -1.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -458.101073564 7.74D-06 -8.89D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.986654
|
||
@ MULPOP H 1.38; Cl -1.38;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -458.101073564 7.66D-07 -6.71D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -458.101073564385 7.66D-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 : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.84289967 -10.66948693 -8.18081159 -1.32457010 -0.71258907
|
||
0.11191707 0.21744744 0.34652158 0.50601035 0.53218117
|
||
0.71900462 0.89143793 0.98296297 1.30947500 1.44104312
|
||
1.47391648 1.64522113 1.83128070 2.18795360 2.26176653
|
||
2.69476769 2.73793360 3.04656933 3.92350590 3.96972308
|
||
|
||
2 B1 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064
|
||
1.06134264 1.31721825 1.54625964 1.89918011 2.28651773
|
||
2.53665206 3.45623985 3.85745843 4.15167172 4.27035349
|
||
4.71993942 5.26742200 6.17182877 7.19352405 7.64553709
|
||
8.48886074 9.51277907
|
||
|
||
3 B2 -8.09188406 -0.50484834 0.28257171 0.47425282 0.91727064
|
||
1.06134264 1.31721825 1.54625964 1.89918011 2.28651773
|
||
2.53665206 3.45623985 3.85745843 4.15167172 4.27035349
|
||
4.71993942 5.26742200 6.17182877 7.19352405 7.64553709
|
||
8.48886074 9.51277907
|
||
|
||
4 A2 0.50601035 1.44104312 1.47391648 2.69476769 3.92350590
|
||
3.96972308 4.11313032 4.96509963 7.44118751 8.69053534
|
||
10.26870658
|
||
|
||
E(LUMO) : 0.11191707 au (symmetry 1)
|
||
- E(HOMO) : -0.50484834 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.61676541 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.360 0.368
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -458.101073564385
|
||
@ Nuclear repulsion: 17.000000000000
|
||
@ Electronic energy: -475.101073564385
|
||
|
||
@ Final gradient norm: 0.000000766228
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:00:00 2020
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s -0.0006 -0.1770 -0.3034 1.3387 0.9649 0.1682 0.4388
|
||
2 H :s 0.0038 0.2216 0.3325 -0.2957 -0.1154 2.8316 8.2343
|
||
3 H :s 0.0008 0.2249 0.3541 -0.8897 -0.4462 8.5912 36.9364
|
||
4 H :s 0.0002 0.0528 0.0880 -0.3944 -0.3295 -6.6091 1.4906
|
||
5 H :pz -0.0003 -0.0397 -0.0661 0.0657 0.0556 -0.1309 0.0495
|
||
6 H :pz 0.0016 0.1331 0.2049 -0.1194 -0.0931 1.2045 1.5772
|
||
7 H :pz -0.0000 0.0316 0.0486 -0.0578 -0.0401 1.0835 6.2111
|
||
8 H :dxx -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070
|
||
9 H :dyy -0.0000 0.0016 0.0034 -0.0066 -0.0074 -0.0194 -0.0070
|
||
10 H :dzz -0.0000 -0.0060 -0.0099 0.0093 0.0078 0.0202 -0.0057
|
||
11 H :dxx 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992
|
||
12 H :dyy 0.0002 0.0106 0.0169 -0.0211 -0.0189 0.0938 0.3992
|
||
13 H :dzz 0.0002 0.0181 0.0285 -0.0216 -0.0203 0.1121 0.5659
|
||
14 H :fxxz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297
|
||
15 H :fyyz -0.0001 -0.0072 -0.0114 0.0102 0.0089 -0.0803 0.0297
|
||
16 H :fzzz -0.0001 -0.0094 -0.0150 0.0141 0.0128 -0.0700 0.0141
|
||
17 Cl :s 1.0000 -0.0003 0.0003 -0.0008 -0.0007 0.0027 -0.0030
|
||
18 Cl :s 0.0001 -1.0106 0.0445 -0.0284 -0.0172 0.0535 -0.0637
|
||
19 Cl :s -0.0002 -0.0442 -0.0142 0.9167 -0.3825 0.3762 -0.2742
|
||
20 Cl :s -0.0014 -0.1159 -0.1826 0.0207 -0.0550 -2.5450 1.2533
|
||
21 Cl :s -0.0021 -0.1260 -0.1605 0.1359 -0.0004 -11.2501 -40.0637
|
||
22 Cl :s -0.0002 0.0159 0.0241 -0.1598 -0.0712 16.0956 -1.0097
|
||
23 Cl :pz -0.0068 -0.0008 0.9506 -0.0102 0.0133 0.0808 0.0630
|
||
24 Cl :pz -0.0224 -0.1307 -0.1355 -0.6316 -1.0123 0.2232 -0.0762
|
||
25 Cl :pz 0.0148 0.1298 0.1452 0.0973 0.0307 -0.1217 3.6344
|
||
26 Cl :pz 0.0127 0.1140 0.1244 0.2922 0.3812 7.5686 11.2257
|
||
27 Cl :pz 0.0051 0.0314 0.0325 0.1296 0.1192 -1.7218 3.0984
|
||
28 Cl :dxx -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110
|
||
29 Cl :dyy -0.0001 0.0067 0.0028 -0.0165 -0.0251 -0.0123 0.0110
|
||
30 Cl :dzz -0.0002 0.0095 0.0098 0.0422 0.0505 -0.0952 0.1018
|
||
31 Cl :dxx 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428
|
||
32 Cl :dyy 0.0004 -0.0245 -0.0427 0.0584 0.0609 -0.1367 0.8428
|
||
33 Cl :dzz -0.0001 -0.0605 -0.1046 0.0477 -0.0023 -0.3894 -0.7871
|
||
34 Cl :dxx 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190
|
||
35 Cl :dyy 0.0001 -0.0051 -0.0118 0.0164 -0.0191 -2.0431 -1.5190
|
||
36 Cl :dzz -0.0001 -0.0112 -0.0202 0.0397 0.0129 -2.4709 -3.4869
|
||
37 Cl :fxxz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051
|
||
38 Cl :fyyz -0.0005 0.0019 0.0063 -0.0103 -0.0079 -0.0700 -0.0051
|
||
39 Cl :fzzz -0.0005 0.0029 0.0083 -0.0215 -0.0164 -0.0321 0.0518
|
||
40 Cl :fxxz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775
|
||
41 Cl :fyyz -0.0002 0.0015 0.0045 -0.0215 -0.0305 -0.5267 0.0775
|
||
42 Cl :fzzz -0.0001 0.0022 0.0053 -0.0254 -0.0324 -0.4478 0.3043
|
||
44 Cl :g500 -0.0000 0.0042 0.0051 -0.0096 -0.0129 -0.0189 0.0180
|
||
45 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692
|
||
47 Cl :g500 -0.0001 0.0057 0.0083 -0.0045 -0.0030 -0.0355 0.0692
|
||
48 Cl :g500 -0.0000 0.0038 0.0060 0.0022 0.0047 -0.0332 0.0563
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s -0.3052 0.0000 -0.1022 -0.9452 -0.5365 0.9591 0.8841
|
||
2 H :s 6.1507 -0.0000 3.8694 17.7753 4.9645 17.6954 -3.3860
|
||
3 H :s 18.3525 -0.0000 0.7286 119.7256 -26.7061 56.5824 25.6913
|
||
4 H :s -6.4515 0.0000 -8.3245 0.7199 1.9173 -5.1940 7.3173
|
||
5 H :pz -0.2341 0.0000 -0.3316 -0.2803 0.2461 -0.2379 0.6994
|
||
6 H :pz 2.4604 -0.0000 2.4544 2.4052 2.7677 5.8831 -3.8258
|
||
7 H :pz 3.6113 -0.0000 -0.9875 15.3290 3.2780 11.5049 6.9383
|
||
8 H :dxx 0.0021 0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636
|
||
9 H :dyy 0.0021 -0.0017 -0.0464 -0.0450 0.0457 -0.0138 0.0636
|
||
10 H :dzz 0.0278 -0.0000 0.0469 0.0129 -0.1331 0.1008 -0.0077
|
||
11 H :dxx 0.4108 0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401
|
||
12 H :dyy 0.4108 -0.0542 -0.0415 1.3548 -0.7731 1.1167 0.5401
|
||
13 H :dzz 0.6688 -0.0000 -0.0620 0.9273 0.2445 1.8948 0.8198
|
||
14 H :fxxz -0.0843 0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653
|
||
15 H :fyyz -0.0843 -0.0083 -0.1990 -0.1550 0.2348 -0.1024 0.3653
|
||
16 H :fzzz -0.0876 0.0000 -0.1716 -0.1483 0.1434 -0.1016 0.3482
|
||
17 Cl :s 0.0115 0.0000 0.0066 -0.0123 -0.0027 0.0177 -0.0205
|
||
18 Cl :s 0.1949 0.0000 0.1047 -0.2290 -0.0390 0.3236 -0.4304
|
||
19 Cl :s 0.3153 0.0000 -0.0375 -0.6470 -0.1294 1.3409 -1.6467
|
||
20 Cl :s -5.9751 -0.0000 -8.5349 14.2910 -10.1907 -12.6954 21.7132
|
||
21 Cl :s -23.7545 0.0000 -2.0440-128.1328 26.5327 -61.5978 -41.5413
|
||
22 Cl :s 26.9597 -0.0000 30.4295 0.1014 -8.4139 31.3068 -36.0405
|
||
23 Cl :pz -0.1061 0.0000 0.2160 0.4346 0.1150 -0.2539 -0.4063
|
||
24 Cl :pz -0.4873 0.0000 0.9062 1.9481 0.6878 -0.6123 -1.2085
|
||
25 Cl :pz 2.4439 0.0000 -1.0000 -1.6795 14.1606 8.3854 2.4731
|
||
26 Cl :pz 7.9446 -0.0000 10.2255 63.7579 -47.4475 20.9441 -6.0273
|
||
27 Cl :pz -1.4377 -0.0000 -3.6682 2.5722 1.1130 -0.4298 4.1211
|
||
28 Cl :dxx -0.0354 -0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613
|
||
29 Cl :dyy -0.0354 0.0779 -0.0858 0.2902 -0.0961 -0.1829 0.0613
|
||
30 Cl :dzz -0.2546 -0.0000 -0.1650 -0.2818 0.5113 -0.1146 0.6968
|
||
31 Cl :dxx -0.4178 -0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400
|
||
32 Cl :dyy -0.4178 0.0780 -0.7852 2.4659 -0.0500 -0.1736 2.8400
|
||
33 Cl :dzz -0.9014 0.0000 -1.1992 1.0105 -4.0789 -2.3818 3.3821
|
||
34 Cl :dxx -3.9409 -0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348
|
||
35 Cl :dyy -3.9409 0.4877 -3.8741 -4.3087 1.6886 -7.2003 5.0348
|
||
36 Cl :dzz -5.2181 0.0000 -3.4212 -12.3925 6.8027 -10.2378 3.0998
|
||
37 Cl :fxxz -0.0341 0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619
|
||
38 Cl :fyyz -0.0341 -0.0141 -0.1650 -0.1830 0.2136 -0.0831 0.2619
|
||
39 Cl :fzzz -0.0170 0.0000 -0.0786 0.0061 0.3168 -0.0665 0.0440
|
||
40 Cl :fxxz -0.1445 0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670
|
||
41 Cl :fyyz -0.1445 -0.0303 -1.1422 -2.6392 3.8511 0.0019 1.8670
|
||
42 Cl :fzzz -0.0304 0.0000 -1.0598 -1.7211 3.3180 0.3143 1.7882
|
||
43 Cl :g500 -0.0149 0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534
|
||
44 Cl :g500 -0.0298 -0.0000 -0.0769 0.1740 -0.0389 -0.1068 0.1067
|
||
45 Cl :g500 -0.0618 -0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735
|
||
46 Cl :g500 -0.0149 -0.0080 -0.0384 0.0870 -0.0195 -0.0534 0.0534
|
||
47 Cl :g500 -0.0618 0.0020 -0.0906 0.0190 0.3151 -0.0769 0.1735
|
||
48 Cl :g500 -0.0430 -0.0000 -0.0676 -0.1269 0.3787 -0.0001 0.1627
|
||
|
||
Orbital 15
|
||
8 H :dxx -0.0107
|
||
9 H :dyy 0.0107
|
||
11 H :dxx -0.3481
|
||
12 H :dyy 0.3481
|
||
14 H :fxxz -0.0379
|
||
15 H :fyyz 0.0379
|
||
28 Cl :dxx -0.4047
|
||
29 Cl :dyy 0.4047
|
||
31 Cl :dxx 0.9340
|
||
32 Cl :dyy -0.9340
|
||
34 Cl :dxx 0.5027
|
||
35 Cl :dyy -0.5027
|
||
37 Cl :fxxz -0.0471
|
||
38 Cl :fyyz 0.0471
|
||
40 Cl :fxxz -0.3335
|
||
41 Cl :fyyz 0.3335
|
||
43 Cl :g500 -0.1405
|
||
45 Cl :g500 -0.0893
|
||
46 Cl :g500 0.1405
|
||
47 Cl :g500 0.0893
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415
|
||
2 H :px -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997
|
||
3 H :px 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856
|
||
4 H :dxz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327
|
||
5 H :dxz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178
|
||
6 H :fxxx 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
|
||
7 H :fxyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
|
||
8 H :fxzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456
|
||
9 Cl :px 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955
|
||
10 Cl :px -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899
|
||
11 Cl :px 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058
|
||
12 Cl :px 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315
|
||
13 Cl :px 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797
|
||
14 Cl :dxz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165
|
||
15 Cl :dxz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460
|
||
16 Cl :dxz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957
|
||
17 Cl :fxxx -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
|
||
18 Cl :fxyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
|
||
19 Cl :fxzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198
|
||
20 Cl :fxxx -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
|
||
21 Cl :fxyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
|
||
22 Cl :fxzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277
|
||
23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
|
||
24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
|
||
25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px 0.0000 -0.8967 0.1257 -0.3460 0.6515
|
||
2 H :px -0.0000 8.7048 -0.2842 -2.8361 7.5691
|
||
3 H :px 0.0000 11.5113 0.0119 -4.6904 5.3536
|
||
4 H :dxz -0.0000 0.1378 0.0332 -0.2249 0.3701
|
||
5 H :dxz 0.0000 1.2992 0.0441 -4.2672 1.8520
|
||
6 H :fxxx 0.0013 -0.3181 0.0293 -0.0698 0.2027
|
||
7 H :fxyy -0.0038 -0.3181 0.0293 -0.0698 0.2027
|
||
8 H :fxzz 0.0000 -0.3669 0.0448 -0.3757 0.1633
|
||
9 Cl :px -0.0000 0.5934 0.9281 0.5179 0.7712
|
||
10 Cl :px -0.0000 2.0161 4.4007 1.7731 2.5229
|
||
11 Cl :px 0.0000 -3.7692 -11.3466 3.3537 -7.8852
|
||
12 Cl :px 0.0000 -14.7286 30.7728 9.3647 -6.2540
|
||
13 Cl :px 0.0000 -0.6265 -2.6805 -0.5213 -0.7276
|
||
14 Cl :dxz -0.0000 0.0187 0.0536 0.3813 -0.3686
|
||
15 Cl :dxz 0.0000 4.4887 -0.0661 -4.8900 7.0619
|
||
16 Cl :dxz 0.0000 4.7372 -0.0483 -0.8829 1.1991
|
||
17 Cl :fxxx 0.0207 0.0832 -0.1728 -0.1882 0.1290
|
||
18 Cl :fxyy -0.0622 0.0832 -0.1728 -0.1882 0.1290
|
||
19 Cl :fxzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864
|
||
20 Cl :fxxx -0.2166 0.8650 -4.1756 -0.8298 0.3099
|
||
21 Cl :fxyy 0.6498 0.8650 -4.1756 -0.8298 0.3099
|
||
22 Cl :fxzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417
|
||
23 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015
|
||
24 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015
|
||
25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py 0.0076 -0.0295 -0.4515 -0.1797 -0.4086 -1.2982 0.2415
|
||
2 H :py -0.0028 0.0268 2.3868 -0.2829 5.1966 7.5392 1.7997
|
||
3 H :py 0.0030 -0.0164 0.3579 -0.6299 12.0405 3.1300 2.1856
|
||
4 H :dyz 0.0037 -0.0050 0.0200 -0.0422 0.1438 0.0838 0.1327
|
||
5 H :dyz 0.0021 0.0008 0.3207 -0.3488 1.7246 1.0941 1.3178
|
||
6 H :fxxy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
|
||
7 H :fyyy 0.0010 -0.0048 -0.1654 -0.0561 -0.1745 -0.4909 0.0810
|
||
8 H :fyzz 0.0019 -0.0052 -0.1589 -0.0670 -0.0960 -0.4693 0.1456
|
||
9 Cl :py 0.9595 0.0042 -0.8030 0.1516 -0.1505 -2.0360 -0.3955
|
||
10 Cl :py -0.1370 -0.9989 -3.2322 0.5630 -0.6373 -6.2804 -1.2899
|
||
11 Cl :py 0.0638 0.0001 3.7435 0.0032 -2.3440 10.3094 -0.1058
|
||
12 Cl :py 0.0735 0.0261 -9.5621 1.8073 -12.5549 -29.4943 -7.0315
|
||
13 Cl :py 0.0303 0.0075 2.9707 -0.2769 -0.2213 3.7404 0.5797
|
||
14 Cl :dyz -0.0130 0.0247 0.0777 0.2013 0.1137 0.0690 0.8165
|
||
15 Cl :dyz 0.0517 -0.0457 0.4710 -0.8894 3.0775 2.0311 1.2460
|
||
16 Cl :dyz -0.0005 0.0111 0.1585 0.8271 4.9039 1.3732 -0.4957
|
||
17 Cl :fxxy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
|
||
18 Cl :fyyy -0.0020 -0.0004 0.0417 -0.0249 0.0760 0.1319 0.0986
|
||
19 Cl :fyzz -0.0034 -0.0001 -0.0340 0.0763 -0.2081 -0.1136 -0.2198
|
||
20 Cl :fxxy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
|
||
21 Cl :fyyy -0.0010 -0.0004 1.1512 -0.1869 0.4865 3.4624 0.7444
|
||
22 Cl :fyzz -0.0010 -0.0046 1.0198 -0.1691 -0.4180 2.9058 0.6277
|
||
23 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
|
||
24 Cl :g500 -0.0051 0.0063 0.0073 0.0504 -0.1052 -0.0377 0.1208
|
||
25 Cl :g500 -0.0048 0.0056 0.0273 0.0354 -0.0091 0.0408 0.1686
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py -0.0000 -0.8967 0.1257 -0.3460 0.6515
|
||
2 H :py 0.0000 8.7048 -0.2842 -2.8361 7.5691
|
||
3 H :py 0.0000 11.5113 0.0119 -4.6904 5.3536
|
||
4 H :dyz 0.0000 0.1378 0.0332 -0.2249 0.3701
|
||
5 H :dyz 0.0000 1.2992 0.0441 -4.2672 1.8520
|
||
6 H :fxxy -0.0038 -0.3181 0.0293 -0.0698 0.2027
|
||
7 H :fyyy 0.0013 -0.3181 0.0293 -0.0698 0.2027
|
||
8 H :fyzz -0.0000 -0.3669 0.0448 -0.3757 0.1633
|
||
9 Cl :py 0.0000 0.5934 0.9281 0.5179 0.7712
|
||
10 Cl :py 0.0000 2.0161 4.4007 1.7731 2.5229
|
||
11 Cl :py -0.0000 -3.7692 -11.3466 3.3537 -7.8852
|
||
12 Cl :py -0.0000 -14.7286 30.7728 9.3647 -6.2540
|
||
13 Cl :py -0.0000 -0.6265 -2.6805 -0.5213 -0.7276
|
||
14 Cl :dyz -0.0000 0.0187 0.0536 0.3813 -0.3686
|
||
15 Cl :dyz 0.0000 4.4887 -0.0661 -4.8900 7.0619
|
||
16 Cl :dyz 0.0000 4.7372 -0.0483 -0.8829 1.1991
|
||
17 Cl :fxxy -0.0622 0.0832 -0.1728 -0.1882 0.1290
|
||
18 Cl :fyyy 0.0207 0.0832 -0.1728 -0.1882 0.1290
|
||
19 Cl :fyzz -0.0000 -0.4261 -0.1794 0.1874 -0.6864
|
||
20 Cl :fxxy 0.6498 0.8650 -4.1756 -0.8298 0.3099
|
||
21 Cl :fyyy -0.2166 0.8650 -4.1756 -0.8298 0.3099
|
||
22 Cl :fyzz -0.0000 -1.6220 -4.1559 -1.2565 -1.1417
|
||
23 Cl :g500 -0.0058 -0.1652 0.0098 0.3064 -0.2015
|
||
24 Cl :g500 0.0019 -0.1652 0.0098 0.3064 -0.2015
|
||
25 Cl :g500 -0.0000 0.0781 0.0091 0.3488 0.1149
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy -0.0034 -0.0213 -0.0058 0.1210 0.0000 0.0529 -0.0688
|
||
2 H :dxy -0.1083 -0.6962 0.8238 4.2821 0.0000 0.2515 -0.6561
|
||
3 H :fxyz -0.0166 -0.0758 0.0475 0.4813 0.0000 0.0754 0.0776
|
||
4 Cl :dxy 0.1559 -0.8094 -0.3960 -0.4174 0.0000 -0.4009 -0.0008
|
||
5 Cl :dxy 0.1560 1.8681 0.2723 -2.3750 -0.0000 -2.6668 -0.0243
|
||
6 Cl :dxy 0.9753 1.0054 0.3165 -0.3140 0.0000 -0.6182 -0.0015
|
||
7 Cl :fxyz -0.0282 -0.0942 0.0395 0.7169 0.0000 0.1887 0.8488
|
||
8 Cl :fxyz -0.0605 -0.6670 1.3438 1.7292 0.0000 0.0342 -0.8308
|
||
9 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 -0.2887 0.4562 -0.0238
|
||
10 Cl :g500 -0.0159 -0.2811 -0.1160 0.0005 0.2887 0.4562 -0.0238
|
||
11 Cl :g500 0.0040 -0.1786 -0.2441 -0.4044 0.0000 0.2512 0.6073
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy 0.3362 -0.2156 -0.0927
|
||
2 H :dxy 4.0382 2.7384 0.3450
|
||
3 H :fxyz 0.4747 1.8062 0.1064
|
||
4 Cl :dxy -0.1102 0.0657 -7.4861
|
||
5 Cl :dxy -2.4265 -5.2676 26.0096
|
||
6 Cl :dxy -0.1591 -0.1037 -0.3654
|
||
7 Cl :fxyz 1.8268 0.8994 0.0514
|
||
8 Cl :fxyz 1.1629 0.7146 0.1221
|
||
9 Cl :g500 0.1007 0.3683 -2.6750
|
||
10 Cl :g500 0.1007 0.3683 -2.6750
|
||
11 Cl :g500 -1.1628 0.2652 -2.7047
|
||
|
||
Total CPU time used in SIRIUS : 1.44 seconds
|
||
Total wall time used in SIRIUS : 0.39 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:00:00 2020
|
||
Host name : nazare065.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| 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 : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -458.4741810329734335
|
||
Iter. 1: Coupled cluster CC2 energy : -458.4741535539990309
|
||
Iter. 2: Coupled cluster CC2 energy : -458.4753407627055708
|
||
Iter. 3: Coupled cluster CC2 energy : -458.4754173863124720
|
||
Iter. 4: Coupled cluster CC2 energy : -458.4753656504939840
|
||
Iter. 5: Coupled cluster CC2 energy : -458.4753679903985812
|
||
Iter. 6: Coupled cluster CC2 energy : -458.4753691589036748
|
||
Iter. 7: Coupled cluster CC2 energy : -458.4753690297575304
|
||
Iter. 8: Coupled cluster CC2 energy : -458.4753689906496561
|
||
Iter. 9: Coupled cluster CC2 energy : -458.4753689951251090
|
||
|
||
CC2 energy converged to within 0.10D-07 is -458.475368995125
|
||
Final 2-norm of the CC vector function: 1.78840114D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.1010735644
|
||
|
||
Total MP2 energy: -458.4741810330
|
||
|
||
Total CC2 energy: -458.4753689951
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5296925853 14.4136684530
|
||
2 0.5602478293 15.2451189368
|
||
3 0.5710677098 15.5395428607
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.945676409780845
|
||
@@ 1 2 -457.915121165790140
|
||
@@ 1 3 -457.904301285346321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6484 %
|
||
|
||
Double Excitation Contribution : 2.3516 %
|
||
|
||
||T1||/||T2|| : 6.4439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.692401 |
|
||
| 3 3 | 1 2 | 285 | | 0.692401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047502 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047502 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
Printed all double excitations greater than 0.030670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0192 %
|
||
|
||
Double Excitation Contribution : 3.9808 %
|
||
|
||
||T1||/||T2|| : 4.9113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.906081 |
|
||
| 1 1 | 3 5 | 175 | | -0.196934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.042094 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.059724 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.040879 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.059724 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.040879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.195979
|
||
|
||
Printed all double excitations greater than 0.039904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6575 %
|
||
|
||
Double Excitation Contribution : 3.3425 %
|
||
|
||
||T1||/||T2|| : 5.3775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.300504 |
|
||
| 1 1 | 2 5 | 174 | | -0.284834 |
|
||
| 2 2 | 1 2 | 239 | | 0.623963 |
|
||
| 3 3 | 1 2 | 285 | | 0.623963 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.045645 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.070826 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.045645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196629
|
||
|
||
Printed all double excitations greater than 0.036565
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4967241883 13.5165527346
|
||
2 0.5179210631 14.0933490377
|
||
3 0.5323481881 14.4859310807
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.978644806811360
|
||
@@ 1 2 -457.957447932051764
|
||
@@ 1 3 -457.943020806993218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2399 % / 0.3495 %
|
||
|
||
||T1||/||T2|| : 12.9873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.660785 |
|
||
| 3 3 | 1 2 | 285 | | 0.660785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9349
|
||
|
||
|
||
Printed all single excitations greater than 0.199410
|
||
|
||
|
||
Printed all double excitations greater than 0.015354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0933 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1899 % / 0.5734 %
|
||
|
||
||T1||/||T2|| : 11.4018
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.689367 |
|
||
| 3 3 | 1 2 | 285 | | -0.689367 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1728 % / 0.4625 %
|
||
|
||
||T1||/||T2|| : 12.5068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.410458 |
|
||
| 1 1 | 3 5 | 175 | | -0.273467 |
|
||
| 2 2 | 2 2 | 240 | | 0.588611 |
|
||
| 3 3 | 2 2 | 286 | | 0.588611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004247 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.005234 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.003714 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.003567 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.003823 |
|
||
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.003689 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006930 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.007900 |
|
||
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.004016 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.005444 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.003598 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.005527 |
|
||
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.003276 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.004804 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006173 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.004731 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.005636 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005799 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004420 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004199 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004204 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.004876 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008370 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.012955 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.003878 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.009235 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.005468 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.008096 |
|
||
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.003254 |
|
||
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.003215 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008735 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003257 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.003834 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.004367 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003423 |
|
||
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.003267 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003318 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.003974 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.003747 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.005168 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003247 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.004082 |
|
||
| 2 1 2 1 | 5 7 2 5 | 243 179 | (+) 29582 | 0.003306 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006173 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.004731 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.005636 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005799 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004420 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004199 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004204 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.004876 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008370 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.012955 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.003878 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.009235 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.005468 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.008096 |
|
||
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.003254 |
|
||
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.003215 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008735 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003257 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.003834 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.004367 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003423 |
|
||
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.003267 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003318 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.003974 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.003747 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.005168 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003247 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.004082 |
|
||
| 3 1 3 1 | 5 7 2 5 | 289 179 | (+) 41795 | 0.003306 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.008711 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004450 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.005797 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004005 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006327 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004195 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004005 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006327 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005408 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003371 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003468 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003695 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005408 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003371 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003468 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003310 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004195 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003310 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003695 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.008711 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004450 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | -0.003216 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.003275 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004574 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004759 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.009415 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.003948 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.003648 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.005527 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.003554 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005326 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.004872 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004204 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.009415 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.003948 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.005527 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.005326 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.004872 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.004537 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.004537 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.004766 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.007781 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.004766 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007781 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | -0.003216 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.003275 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004574 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004204 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.009415 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.003948 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.005527 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.005326 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.004872 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004759 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.009415 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.003948 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.003648 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.005527 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.003554 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005326 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.004872 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.004537 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.004537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
|
||
Printed all single excitations greater than 0.199364
|
||
|
||
|
||
Printed all double excitations greater than 0.003188
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3820164579 10.3951966114
|
||
2 0.4632245357 12.6049808157
|
||
3 0.5398934288 14.6912475233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.093352537189844
|
||
@@ 2 2 -458.012144459452486
|
||
@@ 2 3 -457.935475566333082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0249 %
|
||
|
||
Double Excitation Contribution : 2.9751 %
|
||
|
||
||T1||/||T2|| : 5.7107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.957798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077140 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.035998 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.197002
|
||
|
||
Printed all double excitations greater than 0.034497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2146 %
|
||
|
||
Double Excitation Contribution : 2.7854 %
|
||
|
||
||T1||/||T2|| : 5.9077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.910180 |
|
||
| 1 2 | 3 2 | 161 | | -0.272482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.047638 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.050206 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.059135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.197195
|
||
|
||
Printed all double excitations greater than 0.033379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3083 %
|
||
|
||
Double Excitation Contribution : 2.6917 %
|
||
|
||
||T1||/||T2|| : 6.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.335806 |
|
||
| 1 2 | 3 2 | 161 | | 0.855809 |
|
||
| 1 2 | 5 2 | 163 | | -0.258510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.045315 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.034372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.197290
|
||
|
||
Printed all double excitations greater than 0.032813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3699453553 10.0667252003
|
||
2 0.4379130935 11.9162214385
|
||
3 0.5176916670 14.0871068529
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.105423639805906
|
||
@@ 2 2 -458.037455901599117
|
||
@@ 2 3 -457.957677328130728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 0.6124 %
|
||
|
||
||T1||/||T2|| : 10.8491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.937246 |
|
||
| 1 2 | 3 2 | 161 | | -0.296888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.028456 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020269 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1850 % / 0.5425 %
|
||
|
||
||T1||/||T2|| : 11.6816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.220284 |
|
||
| 1 2 | 2 2 | 160 | | 0.799391 |
|
||
| 1 2 | 3 2 | 161 | | -0.428610 |
|
||
| 1 2 | 5 2 | 163 | | 0.286965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.017064 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019344 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199271
|
||
|
||
|
||
Printed all double excitations greater than 0.017059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.5938 %
|
||
|
||
||T1||/||T2|| : 11.0847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.549525 |
|
||
| 1 2 | 3 2 | 161 | | 0.740386 |
|
||
| 1 2 | 5 2 | 163 | | -0.230470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019446 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.021847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.017970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3820164579 10.3951966114
|
||
2 0.4632245357 12.6049808157
|
||
3 0.5398934288 14.6912475233
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.093352537189844
|
||
@@ 3 2 -458.012144459452884
|
||
@@ 3 3 -457.935475566332229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3952 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0249 %
|
||
|
||
Double Excitation Contribution : 2.9751 %
|
||
|
||
||T1||/||T2|| : 5.7107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.957798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077140 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.035998 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.197002
|
||
|
||
Printed all double excitations greater than 0.034497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2146 %
|
||
|
||
Double Excitation Contribution : 2.7854 %
|
||
|
||
||T1||/||T2|| : 5.9077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.910180 |
|
||
| 1 3 | 3 2 | 183 | | -0.272482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.047638 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.059135 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.050206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.197195
|
||
|
||
Printed all double excitations greater than 0.033379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6912 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3083 %
|
||
|
||
Double Excitation Contribution : 2.6917 %
|
||
|
||
||T1||/||T2|| : 6.0126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.335806 |
|
||
| 1 3 | 3 2 | 183 | | 0.855809 |
|
||
| 1 3 | 5 2 | 185 | | -0.258510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.034372 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.045315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9567
|
||
|
||
Printed all single excitations greater than 0.197290
|
||
|
||
Printed all double excitations greater than 0.032813
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3699453553 10.0667252003
|
||
2 0.4379130935 11.9162214385
|
||
3 0.5176916670 14.0871068528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.105423639805849
|
||
@@ 3 2 -458.037455901598946
|
||
@@ 3 3 -457.957677328131922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1576 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2301 % / 0.6124 %
|
||
|
||
||T1||/||T2|| : 10.8491
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.937246 |
|
||
| 1 3 | 3 2 | 183 | | -0.296888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.028456 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027197 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199156
|
||
|
||
|
||
Printed all double excitations greater than 0.018357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2725 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1850 % / 0.5425 %
|
||
|
||
||T1||/||T2|| : 11.6816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.220284 |
|
||
| 1 3 | 2 2 | 182 | | 0.799391 |
|
||
| 1 3 | 3 2 | 183 | | -0.428610 |
|
||
| 1 3 | 5 2 | 185 | | 0.286965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019344 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023746 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.017064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199271
|
||
|
||
|
||
Printed all double excitations greater than 0.017059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1927 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2135 % / 0.5938 %
|
||
|
||
||T1||/||T2|| : 11.0847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.549525 |
|
||
| 1 3 | 3 2 | 183 | | 0.740386 |
|
||
| 1 3 | 5 2 | 185 | | -0.230470 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019446 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.021847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
|
||
Printed all single excitations greater than 0.199191
|
||
|
||
|
||
Printed all double excitations greater than 0.017970
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5296924958 14.4136660169
|
||
2 0.5331927150 14.5089118266
|
||
3 0.5970670425 16.2470206931
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.945676499303715
|
||
@@ 4 2 -457.942176280095794
|
||
@@ 4 3 -457.878301952605398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1571 %
|
||
|
||
Double Excitation Contribution : 2.8429 %
|
||
|
||
||T1||/||T2|| : 5.8460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.690660 |
|
||
| 3 2 | 1 2 | 79 | | 0.690656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050126 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044640 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044640 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197137
|
||
|
||
Printed all double excitations greater than 0.033722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2963 %
|
||
|
||
Double Excitation Contribution : 2.7037 %
|
||
|
||
||T1||/||T2|| : 5.9988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.688805 |
|
||
| 3 2 | 1 2 | 79 | | -0.688805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.041919 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.041919 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.041919 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.041919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.197278
|
||
|
||
Printed all double excitations greater than 0.032886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6553 %
|
||
|
||
Double Excitation Contribution : 2.3447 %
|
||
|
||
||T1||/||T2|| : 6.4537
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.689589 |
|
||
| 3 2 | 2 2 | 80 | | 0.689651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007389 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007390 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009394 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.008880 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009392 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.006643 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.008879 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.006643 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.008651 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.022954 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011573 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.009543 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.007328 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.022954 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.009543 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.007327 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.007800 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.012283 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.018991 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.008394 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.013031 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.010333 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018992 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013031 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.010331 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.022952 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018987 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.009543 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013030 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.007327 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.010334 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.007800 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.008650 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.012280 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.022951 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.018987 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011572 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008392 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.009543 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.013030 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.007327 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.010332 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.007576 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008900 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.012876 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007098 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007029 |
|
||
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | 0.006630 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007032 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.007574 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.007574 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008898 |
|
||
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | 0.006629 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008898 |
|
||
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | -0.006629 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.007575 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008899 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.012876 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | 0.007031 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007098 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.012875 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.012874 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | 0.006629 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | -0.007030 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007098 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007098 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011180 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011578 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.007004 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.009559 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.007426 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.006918 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.008690 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.015202 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011424 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009542 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013012 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.006923 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011337 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011877 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.006249 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011576 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.007426 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.007083 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021313 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.009690 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.012508 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013013 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007017 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | -0.007788 |
|
||
| 3 1 2 1 | 13 1 1 5 | 68 173 | 75081 | 0.006442 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.007917 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.006820 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011877 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.006248 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011579 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.007426 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.007083 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011877 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.009859 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.006208 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.006249 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012809 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009864 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013012 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009913 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009909 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008371 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013012 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.007083 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.007083 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011179 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011577 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007003 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.009557 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.007426 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.009688 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.012506 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013012 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007017 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.006916 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.008689 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009911 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009908 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008371 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013012 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013012 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011337 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012808 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | 0.007788 |
|
||
| 3 3 2 3 | 23 8 1 1 | 78 269 | 89203 | -0.006441 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.007917 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.006922 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011876 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.009858 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.006208 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.006249 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009863 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013012 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021312 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.015199 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011423 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009541 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.006819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197641
|
||
|
||
Printed all double excitations greater than 0.006125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 80
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5179215499 14.0933622839
|
||
2 0.5343799472 14.5412180568
|
||
3 0.5688133844 15.4781995454
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.957447445262687
|
||
@@ 4 2 -457.940989047944242
|
||
@@ 4 3 -457.906555610773637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1899 % / 0.5734 %
|
||
|
||
||T1||/||T2|| : 11.4019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.689367 |
|
||
| 3 2 | 1 2 | 79 | | 0.689365 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019289 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017474
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2024 % / 0.6740 %
|
||
|
||
||T1||/||T2|| : 10.6350
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.696288 |
|
||
| 3 2 | 1 2 | 79 | | 0.696294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024009 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199122
|
||
|
||
|
||
Printed all double excitations greater than 0.018723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 0.4225 %
|
||
|
||
||T1||/||T2|| : 13.4911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.686428 |
|
||
| 3 2 | 2 2 | 80 | | 0.686478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003756 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003757 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004632 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004347 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004631 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003135 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004346 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003134 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004488 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006274 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002976 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.003849 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004196 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.010616 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.004563 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.003491 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004923 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003373 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003823 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003103 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004029 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.007948 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.005999 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.004410 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004195 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.010615 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004028 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.007947 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.004562 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.005999 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.003491 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.004411 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004488 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006273 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004922 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002976 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003372 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.003848 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003823 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003102 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | (-) 28263 | -0.003227 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004446 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003106 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004197 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003107 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.004098 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004675 |
|
||
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | 0.003180 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.004888 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.004097 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004727 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004676 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.006181 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003355 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.003517 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004196 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006308 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.006181 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | (-) 41691 | 0.003226 |
|
||
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004076 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.003904 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | 0.003179 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003354 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003567 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004445 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | -0.003025 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.003517 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005303 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.003989 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003268 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005631 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.003317 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004631 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.003651 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003150 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003231 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004132 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.005884 |
|
||
| 4 1 1 1 | 8 43 2 4 | 19 172 | (+) 74885 | -0.003139 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005555 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004664 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003211 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004319 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004105 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010590 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.003416 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.005697 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004347 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003137 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003707 |
|
||
| 3 1 2 1 | 13 1 1 5 | 68 173 | (-) 75081 | -0.003102 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003061 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003815 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003283 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003826 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005585 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003632 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003451 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005226 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.005819 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.004811 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003033 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003074 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006136 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004079 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | -0.003499 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004778 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.006376 |
|
||
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003392 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004603 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003929 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003358 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003827 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004106 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005302 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.003988 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003267 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005630 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.003316 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004631 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.003651 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.003415 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.005697 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004346 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003149 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003231 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004132 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004602 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003929 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003358 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003391 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004318 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005584 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006136 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003137 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003707 |
|
||
| 3 3 2 3 | 23 8 1 1 | 78 269 | (-) 89203 | -0.003102 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003061 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003814 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003210 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003451 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005226 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005819 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.004810 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003033 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003074 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004777 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.006375 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010589 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004078 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.005883 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | 0.003499 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003632 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005555 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (+) 89267 | 0.003138 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004664 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.002957
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -458.4753689951251090
|
||
Iter. 1: Coupled cluster CCSD energy : -458.4842903617520165
|
||
Iter. 2: Coupled cluster CCSD energy : -458.4885590628607019
|
||
Iter. 3: Coupled cluster CCSD energy : -458.4884633940685035
|
||
Iter. 4: Coupled cluster CCSD energy : -458.4884357273854789
|
||
Iter. 5: Coupled cluster CCSD energy : -458.4884425357488453
|
||
Iter. 6: Coupled cluster CCSD energy : -458.4884418552508123
|
||
Iter. 7: Coupled cluster CCSD energy : -458.4884417953471143
|
||
Iter. 8: Coupled cluster CCSD energy : -458.4884418346869666
|
||
Iter. 9: Coupled cluster CCSD energy : -458.4884418253371905
|
||
|
||
CCSD energy converged to within 0.10D-07 is -458.488441825337
|
||
Final 2-norm of the CC vector function: 3.85620548D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.1010735644
|
||
|
||
Total RSTAR energy: -458.4753689951
|
||
|
||
Total CCSD energy: -458.4884418253
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 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 0.5270651959 14.3421735493
|
||
2 0.5554193197 15.1137285061
|
||
3 0.5694303251 15.4949873568
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.961376629439769
|
||
@@ 1 2 -457.933022505631754
|
||
@@ 1 3 -457.919011500249553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8829 %
|
||
|
||
Double Excitation Contribution : 3.1171 %
|
||
|
||
||T1||/||T2|| : 5.5750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.689205 |
|
||
| 3 3 | 1 2 | 285 | | 0.689205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.052311 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.052311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
Printed all double excitations greater than 0.035311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4786 %
|
||
|
||
Double Excitation Contribution : 5.5214 %
|
||
|
||
||T1||/||T2|| : 4.1366
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.914397 |
|
||
| 1 1 | 3 5 | 175 | | -0.208786 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.051292 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.057949 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.050558 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.057949 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.050558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9456
|
||
|
||
Printed all single excitations greater than 0.194400
|
||
|
||
Printed all double excitations greater than 0.046995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8301 %
|
||
|
||
Double Excitation Contribution : 4.1699 %
|
||
|
||
||T1||/||T2|| : 4.7939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.217682 |
|
||
| 1 1 | 2 5 | 174 | | -0.322109 |
|
||
| 2 2 | 1 2 | 239 | | 0.626744 |
|
||
| 3 3 | 1 2 | 285 | | 0.626744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047843 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.069639 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195786
|
||
|
||
Printed all double excitations greater than 0.040841
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 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 0.4954173067 13.4809906769
|
||
2 0.5160441320 14.0422751465
|
||
3 0.5287919665 14.3891613675
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.993024518637583
|
||
@@ 1 2 -457.972397693287689
|
||
@@ 1 3 -457.959649858839100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2698 % / 0.4417 %
|
||
|
||
||T1||/||T2|| : 11.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.657232 |
|
||
| 3 3 | 1 2 | 285 | | 0.657232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.030863 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9300
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.7516 %
|
||
|
||
||T1||/||T2|| : 10.3617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.687205 |
|
||
| 3 3 | 1 2 | 285 | | -0.687205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.038827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1771 % / 0.6859 %
|
||
|
||
||T1||/||T2|| : 10.7178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.436940 |
|
||
| 1 1 | 3 5 | 175 | | -0.288383 |
|
||
| 2 2 | 2 2 | 240 | | 0.573283 |
|
||
| 3 3 | 2 2 | 286 | | 0.573283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.004819 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.005179 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.004663 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.004610 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.003882 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.004735 |
|
||
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.004458 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.006843 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.009779 |
|
||
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.005413 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.005355 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004099 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.007212 |
|
||
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004163 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.005707 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.005884 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.005401 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007149 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005418 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006158 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005403 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.003764 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006001 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.008451 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.014091 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.004130 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.012225 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.005493 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.009358 |
|
||
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.005730 |
|
||
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.003804 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.010411 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.005259 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.007841 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.003864 |
|
||
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004152 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.004916 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004826 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004186 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006012 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.004493 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.005884 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.005401 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007149 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005418 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006158 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005403 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.003764 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006001 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.008451 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.014091 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.004130 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.012225 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.005493 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.009358 |
|
||
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.005730 |
|
||
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.003804 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.010411 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.005259 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.007841 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.003864 |
|
||
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004152 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.004916 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004826 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004186 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006012 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.004493 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.010458 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005020 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006357 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.004863 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.006692 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.003847 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.004863 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.006692 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.005769 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.003908 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.005769 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.003847 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.003908 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.010458 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005020 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005438 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005798 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011058 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005099 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.005194 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007513 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004059 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006633 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005567 |
|
||
| 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.004108 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.003764 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011058 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005099 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007513 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006633 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005567 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.004496 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.007171 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.003779 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.004276 |
|
||
| 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.003803 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.007171 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.004276 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.003803 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005118 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.007878 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005118 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.007878 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005438 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.003764 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011058 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005099 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007513 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006633 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005567 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005798 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011058 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005099 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.005194 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007513 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004059 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006633 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005567 |
|
||
| 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.004108 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.007171 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.003803 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.004276 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.004496 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.007171 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.003779 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.004276 |
|
||
| 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.003803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.003716
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 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 0.3812711932 10.3749169264
|
||
2 0.4607704362 12.5382013716
|
||
3 0.5364642590 14.5979350660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.107170632134455
|
||
@@ 2 2 -458.027671389151635
|
||
@@ 2 3 -457.951977566356902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4223 %
|
||
|
||
Double Excitation Contribution : 3.5777 %
|
||
|
||
||T1||/||T2|| : 5.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.952120 |
|
||
| 1 2 | 3 2 | 161 | | -0.204510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080229 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.041370 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.055903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4014 %
|
||
|
||
Double Excitation Contribution : 3.5986 %
|
||
|
||
||T1||/||T2|| : 5.1758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.899712 |
|
||
| 1 2 | 3 2 | 161 | | -0.280919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046848 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.052189 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.062575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.196368
|
||
|
||
Printed all double excitations greater than 0.037940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3414 %
|
||
|
||
Double Excitation Contribution : 3.6586 %
|
||
|
||
||T1||/||T2|| : 5.1316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.348758 |
|
||
| 1 2 | 3 2 | 161 | | 0.842101 |
|
||
| 1 2 | 5 2 | 163 | | -0.261225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.196307
|
||
|
||
Printed all double excitations greater than 0.038255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 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 0.3688873577 10.0379356198
|
||
2 0.4356630071 11.8549934709
|
||
3 0.5154680390 14.0265988574
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.119554467665921
|
||
@@ 2 2 -458.052778818286015
|
||
@@ 2 3 -457.972973786330215
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 0.7597 %
|
||
|
||
||T1||/||T2|| : 10.1047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.932334 |
|
||
| 1 2 | 3 2 | 161 | | -0.307317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029921 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.019697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.7179 %
|
||
|
||
||T1||/||T2|| : 10.5481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.232516 |
|
||
| 1 2 | 2 2 | 160 | | 0.792120 |
|
||
| 1 2 | 3 2 | 161 | | -0.429482 |
|
||
| 1 2 | 5 2 | 163 | | 0.293400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.019562 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.7820 %
|
||
|
||
||T1||/||T2|| : 10.0389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.555364 |
|
||
| 1 2 | 3 2 | 161 | | 0.733034 |
|
||
| 1 2 | 5 2 | 163 | | -0.233178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020101 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 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 0.3812711932 10.3749169264
|
||
2 0.4607704362 12.5382013716
|
||
3 0.5364642590 14.5979350659
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.107170632136729
|
||
@@ 3 2 -458.027671389153170
|
||
@@ 3 3 -457.951977566360256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4223 %
|
||
|
||
Double Excitation Contribution : 3.5777 %
|
||
|
||
||T1||/||T2|| : 5.1915
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.952120 |
|
||
| 1 3 | 3 2 | 183 | | -0.204510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080229 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.041370 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.055903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196390
|
||
|
||
Printed all double excitations greater than 0.037829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4014 %
|
||
|
||
Double Excitation Contribution : 3.5986 %
|
||
|
||
||T1||/||T2|| : 5.1758
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.899712 |
|
||
| 1 3 | 3 2 | 183 | | -0.280919 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046848 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.062575 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.052189 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.196368
|
||
|
||
Printed all double excitations greater than 0.037940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3414 %
|
||
|
||
Double Excitation Contribution : 3.6586 %
|
||
|
||
||T1||/||T2|| : 5.1316
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.348758 |
|
||
| 1 3 | 3 2 | 183 | | 0.842101 |
|
||
| 1 3 | 5 2 | 185 | | -0.261225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.196307
|
||
|
||
Printed all double excitations greater than 0.038255
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 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 0.3688873577 10.0379356197
|
||
2 0.4356630070 11.8549934708
|
||
3 0.5154680390 14.0265988573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.119554467668308
|
||
@@ 3 2 -458.052778818290108
|
||
@@ 3 3 -457.972973786334080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0301 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2102 % / 0.7597 %
|
||
|
||
||T1||/||T2|| : 10.1047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.932334 |
|
||
| 1 3 | 3 2 | 183 | | -0.307317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029921 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.199028
|
||
|
||
|
||
Printed all double excitations greater than 0.019697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8550 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1092 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.7179 %
|
||
|
||
||T1||/||T2|| : 10.5481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.232516 |
|
||
| 1 3 | 2 2 | 182 | | 0.792120 |
|
||
| 1 3 | 3 2 | 183 | | -0.429482 |
|
||
| 1 3 | 5 2 | 185 | | 0.293400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.019562 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.199107
|
||
|
||
|
||
Printed all double excitations greater than 0.018876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0175 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2005 % / 0.7820 %
|
||
|
||
||T1||/||T2|| : 10.0389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.555364 |
|
||
| 1 3 | 3 2 | 183 | | 0.733034 |
|
||
| 1 3 | 5 2 | 185 | | -0.233178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020101 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019824
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 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 0.5270651377 14.3421719650
|
||
2 0.5305831910 14.4379030670
|
||
3 0.5909051978 16.0793483691
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.961376687659651
|
||
@@ 4 2 -457.957858634288641
|
||
@@ 4 3 -457.897536627534237
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2880 %
|
||
|
||
Double Excitation Contribution : 3.7120 %
|
||
|
||
||T1||/||T2|| : 5.0931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687086 |
|
||
| 3 2 | 1 2 | 79 | | 0.687086 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056448 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.047853 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.047853 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4780 %
|
||
|
||
Double Excitation Contribution : 3.5220 %
|
||
|
||
||T1||/||T2|| : 5.2338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684772 |
|
||
| 3 2 | 1 2 | 79 | | -0.684772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.044882 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044882 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044882 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.044882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196446
|
||
|
||
Printed all double excitations greater than 0.037534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4292 %
|
||
|
||
Double Excitation Contribution : 3.5708 %
|
||
|
||
||T1||/||T2|| : 5.1967
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.684295 |
|
||
| 3 2 | 2 2 | 80 | | 0.684301 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008322 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009884 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008322 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.007897 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009884 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.007897 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.010321 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027142 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.014712 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.007858 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012464 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.008866 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027142 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012464 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.008866 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.010540 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.016202 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025415 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012667 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.016625 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.011660 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025415 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.016625 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.011660 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027142 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025415 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012464 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.016625 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.008866 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.011660 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.010540 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.010321 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.016201 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027142 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025415 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.014712 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012667 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.007858 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012464 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.016625 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.008866 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.011660 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.010197 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012909 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.014961 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008391 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.010197 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.010197 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012909 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012909 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.010197 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012909 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.014961 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008391 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.014961 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.014961 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008391 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008391 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014009 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.009218 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019393 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.011900 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011277 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.011442 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009343 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.017042 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011548 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009825 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018126 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.012598 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017182 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009317 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019393 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.011442 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009743 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.028426 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.013501 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015084 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018126 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010510 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008339 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017182 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009317 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019393 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.011442 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017182 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.013134 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008157 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009317 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013305 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009795 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018126 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.009417 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008011 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008325 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018126 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009743 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014008 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.009218 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019393 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.011900 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011277 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.011442 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.013501 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015084 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018126 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010510 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009343 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.009417 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008011 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008325 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018126 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018126 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.012598 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013305 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008339 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017181 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.013134 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008157 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009317 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009795 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018126 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.028426 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.017042 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011548 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.196397
|
||
|
||
Printed all double excitations greater than 0.007559
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 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 0.5160444114 14.0422827486
|
||
2 0.5312569715 14.4562375660
|
||
3 0.5647435795 15.3674545231
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.972397413915644
|
||
@@ 4 2 -457.957184853825140
|
||
@@ 4 3 -457.923698245792934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1712 % / 0.7516 %
|
||
|
||
||T1||/||T2|| : 10.3619
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687205 |
|
||
| 3 2 | 1 2 | 79 | | 0.687205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021170 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1866 % / 0.9080 %
|
||
|
||
||T1||/||T2|| : 9.5058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.695029 |
|
||
| 3 2 | 1 2 | 79 | | 0.695029 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027094 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027094 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198902
|
||
|
||
|
||
Printed all double excitations greater than 0.020924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2367 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1239 % / 0.6394 %
|
||
|
||
||T1||/||T2|| : 11.4021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.684599 |
|
||
| 3 2 | 2 2 | 80 | | 0.684599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003842 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003841 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004599 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005112 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004599 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003744 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005112 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003744 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003497 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005073 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.006670 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003786 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004477 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.003846 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013461 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006264 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004330 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005075 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003588 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003796 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003626 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004331 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.011719 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008099 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005333 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.003846 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013461 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004331 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.011719 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006264 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008099 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004330 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005333 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003497 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005073 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.006670 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005075 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003786 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003588 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004477 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003796 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003626 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.004770 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004321 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.005821 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006918 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.005068 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.005821 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.003670 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005484 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006918 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.007576 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003585 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004272 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004321 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006124 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.007576 |
|
||
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004363 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004137 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003585 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003609 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.004770 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004272 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006747 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004309 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004718 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.003757 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.009909 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005956 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005575 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.005825 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004694 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006411 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005752 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005006 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004557 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004525 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014175 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004520 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007038 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005800 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003598 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004349 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003772 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004117 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004573 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003721 |
|
||
| 2 1 3 1 | 6 37 2 4 | 130 166 | (+) 74114 | -0.003517 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005172 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.008821 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.006613 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004070 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.004773 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006966 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004291 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.004987 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009150 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004720 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | -0.003623 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004117 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004525 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006747 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004309 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004718 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.003757 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.009909 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005956 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005575 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.005825 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004520 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007038 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005800 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004694 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004720 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | -0.003623 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004557 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004573 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006966 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003598 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004349 |
|
||
| 2 3 3 3 | 16 1 2 1 | 140 262 | (+) 88236 | -0.003517 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005172 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.008821 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.006613 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004070 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.004773 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.004987 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009150 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014175 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004291 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006411 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003721 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005752 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005006 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.003495
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -458.4884418253371905
|
||
Iter. 1: Coupled cluster CC3 energy : -458.4987208175506339
|
||
Iter. 2: Coupled cluster CC3 energy : -458.4990973471811913
|
||
Iter. 3: Coupled cluster CC3 energy : -458.4992484476128425
|
||
Iter. 4: Coupled cluster CC3 energy : -458.4992506664768257
|
||
Iter. 5: Coupled cluster CC3 energy : -458.4992463268237088
|
||
Iter. 6: Coupled cluster CC3 energy : -458.4992470676745029
|
||
Iter. 7: Coupled cluster CC3 energy : -458.4992471075040612
|
||
Iter. 8: Coupled cluster CC3 energy : -458.4992471070899569
|
||
|
||
CC3 energy converged to within 0.10D-07 is -458.499247107090
|
||
Final 2-norm of the CC vector function: 7.01842270D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -458.1010735644
|
||
|
||
Total RSTAR energy: -458.4884418253
|
||
|
||
Total CC3 energy: -458.4992471071
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 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= 0.569430
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5247852650 14.2801334742
|
||
2 0.5515493198 15.0084204510
|
||
3 0.5655965207 15.3906642320
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -457.974461842070411
|
||
@@ 1 2 -457.947697787320124
|
||
@@ 1 3 -457.933650586410351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2851 %
|
||
|
||
Double Excitation Contribution : 3.7149 %
|
||
|
||
||T1||/||T2|| : 5.0910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.687271 |
|
||
| 3 3 | 1 2 | 285 | | 0.687271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059073 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196250
|
||
|
||
Printed all double excitations greater than 0.038548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8582 %
|
||
|
||
Double Excitation Contribution : 7.1418 %
|
||
|
||
||T1||/||T2|| : 3.6058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.912348 |
|
||
| 1 1 | 3 5 | 175 | | -0.204862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060097 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.071067 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059170 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071067 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059170 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.192726
|
||
|
||
Printed all double excitations greater than 0.053448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8163 %
|
||
|
||
Double Excitation Contribution : 5.1837 %
|
||
|
||
||T1||/||T2|| : 4.2768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.314749 |
|
||
| 2 2 | 1 2 | 239 | | 0.630559 |
|
||
| 3 3 | 1 2 | 285 | | 0.630559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.055340 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.085445 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.055340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.194747
|
||
|
||
Printed all double excitations greater than 0.045535
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.565597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524787 14.280178
|
||
2 0.551551 15.008471
|
||
3 0.565597 15.390676
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -457.933650142488545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2851 %
|
||
|
||
Double Excitation Contribution : 3.7149 %
|
||
|
||
||T1||/||T2|| : 5.0910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.687271 |
|
||
| 3 3 | 1 2 | 285 | | 0.687271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059073 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196250
|
||
|
||
Printed all double excitations greater than 0.038548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8582 %
|
||
|
||
Double Excitation Contribution : 7.1418 %
|
||
|
||
||T1||/||T2|| : 3.6058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.912345 |
|
||
| 1 1 | 3 5 | 175 | | -0.204862 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060097 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.071067 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059169 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.071067 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.192726
|
||
|
||
Printed all double excitations greater than 0.053448
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8162 %
|
||
|
||
Double Excitation Contribution : 5.1838 %
|
||
|
||
||T1||/||T2|| : 4.2768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 174 | | -0.314746 |
|
||
| 2 2 | 1 2 | 239 | | 0.630554 |
|
||
| 3 3 | 1 2 | 285 | | 0.630554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.055340 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.085445 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.055340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
Printed all single excitations greater than 0.194747
|
||
|
||
Printed all double excitations greater than 0.045536
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.551551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524807 14.280713
|
||
2 0.551576 15.009158
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -457.947670691122426
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2888 %
|
||
|
||
Double Excitation Contribution : 3.7112 %
|
||
|
||
||T1||/||T2|| : 5.0937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.687285 |
|
||
| 3 3 | 1 2 | 285 | | 0.687285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059026 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.196254
|
||
|
||
Printed all double excitations greater than 0.038529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8683 %
|
||
|
||
Double Excitation Contribution : 7.1317 %
|
||
|
||
||T1||/||T2|| : 3.6086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.912405 |
|
||
| 1 1 | 3 5 | 175 | | -0.204849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.060047 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.070965 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.059120 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.070965 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.059120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.192736
|
||
|
||
Printed all double excitations greater than 0.053410
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524807
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524838 14.281582
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -457.974408613020898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2816 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2947 %
|
||
|
||
Double Excitation Contribution : 3.7053 %
|
||
|
||
||T1||/||T2|| : 5.0979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.687307 |
|
||
| 3 3 | 1 2 | 285 | | 0.687307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.058950 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.058950 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.196260
|
||
|
||
Printed all double excitations greater than 0.038498
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 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= 0.528792
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4945981804 13.4587011157
|
||
2 0.5143551618 13.9963159284
|
||
3 0.5278659513 14.3639632133
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -458.004648926717039
|
||
@@ 1 2 -457.984891945278832
|
||
@@ 1 3 -457.971381155748588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 10.7977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.658195 |
|
||
| 3 3 | 1 2 | 285 | | 0.658195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 0.9161 %
|
||
|
||
||T1||/||T2|| : 9.3777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.687431 |
|
||
| 3 3 | 1 2 | 285 | | -0.687431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2189 % / 0.8838 %
|
||
|
||
||T1||/||T2|| : 9.4703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.489322 |
|
||
| 1 1 | 3 5 | 175 | | -0.302983 |
|
||
| 2 2 | 2 2 | 240 | | 0.549614 |
|
||
| 3 3 | 2 2 | 286 | | 0.549614 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.004565 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005991 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.006374 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.005743 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005320 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004472 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005969 |
|
||
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.005297 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.008696 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012903 |
|
||
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.007216 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.006611 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004987 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008666 |
|
||
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004781 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.006855 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006939 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.006926 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007947 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005984 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006994 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005716 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006229 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012056 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019244 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.005150 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.015963 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.007132 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.011447 |
|
||
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.006623 |
|
||
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.004361 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.012401 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.006477 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.008872 |
|
||
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004699 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.005167 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004894 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004359 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006826 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.005164 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006939 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.006926 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007947 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005984 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006994 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005716 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006229 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012056 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019244 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.005150 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.015963 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.007132 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.011447 |
|
||
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.006623 |
|
||
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.004361 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.012401 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.006477 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.008872 |
|
||
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004699 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.005167 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004894 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004359 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006826 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.005164 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.011094 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005090 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006465 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005656 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007454 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005656 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007454 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006017 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006017 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.011094 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005090 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005572 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006275 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011469 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005103 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007266 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007571 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004334 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006597 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005701 |
|
||
| 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.005031 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011469 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005103 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007571 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006597 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005701 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.005508 |
|
||
| 1 1 2 2 | 3 1 2 2 | 161 159 | (-) 60317 | -0.004549 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.010160 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005187 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.005251 |
|
||
| 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.004945 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010160 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.005251 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.004945 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005091 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.008049 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005091 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008049 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005572 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011469 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005103 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007571 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006597 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005701 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006275 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011469 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005103 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007266 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007571 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004334 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006597 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005701 |
|
||
| 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.005031 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010160 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.004945 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.005251 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.005508 |
|
||
| 1 1 3 3 | 3 1 2 2 | 183 181 | (-) 89088 | -0.004549 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.010160 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005187 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.005251 |
|
||
| 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.004945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.004200
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527866
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494598 13.458695
|
||
2 0.514355 13.996308
|
||
3 0.527866 14.363958
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -457.971381341053188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 10.7977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.658195 |
|
||
| 3 3 | 1 2 | 285 | | 0.658195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 0.9161 %
|
||
|
||
||T1||/||T2|| : 9.3777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.687431 |
|
||
| 3 3 | 1 2 | 285 | | -0.687431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045934 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8973 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2189 % / 0.8838 %
|
||
|
||
||T1||/||T2|| : 9.4703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 173 | | 0.489321 |
|
||
| 1 1 | 3 5 | 175 | | -0.302983 |
|
||
| 2 2 | 2 2 | 240 | | 0.549615 |
|
||
| 3 3 | 2 2 | 286 | | 0.549615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | -0.004565 |
|
||
| 1 1 1 1 | 3 1 5 4 | 175 130 | (-) 15355 | -0.005991 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (+) 15706 | 0.006374 |
|
||
| 1 1 1 1 | 5 1 5 4 | 177 130 | (-) 15706 | 0.005743 |
|
||
| 1 1 1 1 | 8 1 5 4 | 180 130 | (-) 16240 | 0.005320 |
|
||
| 1 1 1 1 | 9 1 5 4 | 181 130 | (-) 16420 | 0.004472 |
|
||
| 1 1 1 1 | 1 3 5 4 | 173 132 | (-) 15010 | 0.005969 |
|
||
| 1 1 1 1 | 1 8 5 4 | 173 137 | (-) 15015 | -0.005297 |
|
||
| 1 1 1 1 | 2 1 5 5 | 174 173 | (-) 15224 | 0.008696 |
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | 0.012903 |
|
||
| 1 1 1 1 | 5 1 5 5 | 177 173 | (-) 15749 | -0.007216 |
|
||
| 1 1 1 1 | 6 1 5 5 | 178 173 | (-) 15926 | -0.006611 |
|
||
| 1 1 1 1 | 7 1 5 5 | 179 173 | (-) 16104 | -0.004987 |
|
||
| 1 1 1 1 | 8 1 5 5 | 180 173 | (-) 16283 | -0.008666 |
|
||
| 1 1 1 1 | 14 1 5 5 | 186 173 | (-) 17378 | 0.004781 |
|
||
| 1 1 1 1 | 3 2 5 5 | 175 174 | (-) 15399 | 0.006855 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (+) 28810 | 0.006939 |
|
||
| 2 1 2 1 | 2 1 2 4 | 240 130 | (-) 28810 | 0.006926 |
|
||
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | 0.007947 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.005984 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.006994 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.005716 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006229 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (+) 28614 | 0.012056 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019244 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (+) 28853 | -0.005150 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | -0.015963 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (+) 29334 | -0.007132 |
|
||
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.011446 |
|
||
| 2 1 2 1 | 5 1 2 5 | 243 173 | (-) 29576 | -0.006623 |
|
||
| 2 1 2 1 | 8 1 2 5 | 246 173 | (-) 30308 | -0.004361 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.012401 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | -0.006477 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.008872 |
|
||
| 2 1 2 1 | 4 3 2 5 | 242 175 | (-) 29336 | 0.004699 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.005167 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | -0.004894 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | -0.004359 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | 0.006826 |
|
||
| 2 1 2 1 | 2 7 2 5 | 240 179 | (-) 28859 | 0.005164 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (+) 40885 | 0.006939 |
|
||
| 3 1 3 1 | 2 1 2 4 | 286 130 | (-) 40885 | 0.006926 |
|
||
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | 0.007947 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.005984 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.006994 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.005716 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006229 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (+) 40643 | 0.012056 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019244 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (+) 40928 | -0.005150 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | -0.015963 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (+) 41501 | -0.007132 |
|
||
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.011446 |
|
||
| 3 1 3 1 | 5 1 2 5 | 289 173 | (-) 41789 | -0.006623 |
|
||
| 3 1 3 1 | 8 1 2 5 | 292 173 | (-) 42659 | -0.004361 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.012401 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | -0.006477 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.008872 |
|
||
| 3 1 3 1 | 4 3 2 5 | 288 175 | (-) 41503 | 0.004699 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.005167 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | -0.004894 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | -0.004359 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | 0.006826 |
|
||
| 3 1 3 1 | 2 7 2 5 | 286 179 | (-) 40934 | 0.005164 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | -0.011094 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005090 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.006465 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | 0.005656 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | -0.007454 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | 0.005656 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | 0.007454 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.006017 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.006017 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | -0.011094 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005090 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005572 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.006275 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.011469 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005103 |
|
||
| 1 2 2 1 | 1 2 2 5 | 159 94 | (-) 59933 | 0.007266 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007571 |
|
||
| 1 2 2 1 | 7 2 2 5 | 165 94 | (-) 60902 | 0.004334 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.006597 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.005701 |
|
||
| 1 2 2 1 | 1 5 2 5 | 159 97 | (-) 59936 | 0.005031 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.011469 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005103 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007571 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006597 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | -0.005701 |
|
||
| 1 1 2 2 | 2 1 2 2 | 160 159 | (-) 60157 | 0.005508 |
|
||
| 1 1 2 2 | 3 1 2 2 | 161 159 | (-) 60317 | -0.004549 |
|
||
| 1 1 2 2 | 4 1 2 2 | 162 159 | (-) 60478 | 0.010160 |
|
||
| 1 1 2 2 | 5 1 2 2 | 163 159 | (-) 60640 | 0.005187 |
|
||
| 1 1 2 2 | 10 1 2 2 | 168 159 | (-) 61465 | 0.005251 |
|
||
| 1 1 2 2 | 4 3 2 2 | 162 161 | (-) 60480 | -0.004945 |
|
||
| 4 1 3 2 | 1 1 2 2 | 213 159 | (-) 70015 | -0.010160 |
|
||
| 4 1 3 2 | 2 1 2 2 | 214 159 | (-) 70228 | 0.005251 |
|
||
| 4 1 3 2 | 1 3 2 2 | 213 161 | (-) 70017 | 0.004945 |
|
||
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | 0.005091 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.008049 |
|
||
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.005091 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.008049 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005572 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.011469 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005103 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007571 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006597 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | -0.005701 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.006275 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.011469 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005103 |
|
||
| 1 3 3 1 | 1 2 2 5 | 181 94 | (-) 88638 | 0.007266 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007571 |
|
||
| 1 3 3 1 | 7 2 2 5 | 187 94 | (-) 89739 | 0.004334 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.006597 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.005701 |
|
||
| 1 3 3 1 | 1 5 2 5 | 181 97 | (-) 88641 | 0.005031 |
|
||
| 1 4 3 2 | 1 1 2 2 | 181 127 | (-) 88671 | 0.010160 |
|
||
| 1 4 3 2 | 3 1 2 2 | 183 127 | (-) 89034 | -0.004945 |
|
||
| 1 4 3 2 | 1 2 2 2 | 181 128 | (-) 88672 | -0.005251 |
|
||
| 1 1 3 3 | 2 1 2 2 | 182 181 | (-) 88906 | 0.005508 |
|
||
| 1 1 3 3 | 3 1 2 2 | 183 181 | (-) 89088 | -0.004549 |
|
||
| 1 1 3 3 | 4 1 2 2 | 184 181 | (-) 89271 | -0.010160 |
|
||
| 1 1 3 3 | 5 1 2 2 | 185 181 | (-) 89455 | 0.005187 |
|
||
| 1 1 3 3 | 10 1 2 2 | 190 181 | (-) 90390 | -0.005251 |
|
||
| 1 1 3 3 | 4 3 2 2 | 184 183 | (-) 89273 | 0.004945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.004200
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494595 13.458609
|
||
2 0.514368 13.996666
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -457.984879063974233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4586 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3449 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 10.7977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.658195 |
|
||
| 3 3 | 1 2 | 285 | | 0.658195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
|
||
Printed all single excitations greater than 0.199148
|
||
|
||
|
||
Printed all double excitations greater than 0.018443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2080 % / 0.9153 %
|
||
|
||
||T1||/||T2|| : 9.3819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.687436 |
|
||
| 3 3 | 1 2 | 285 | | -0.687436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.045900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021198
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.494595
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.494619 13.459278
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -458.004627740323372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1512 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3440 % / 0.5048 %
|
||
|
||
||T1||/||T2|| : 10.8077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.658204 |
|
||
| 3 3 | 1 2 | 285 | | 0.658204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.036851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.018427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 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= 0.536464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3786409063 10.3033431797
|
||
2 0.4585323339 12.4772995116
|
||
3 0.5345728070 14.5464660408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.120606200760562
|
||
@@ 2 2 -458.040714773148579
|
||
@@ 2 3 -457.964674300040258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5989 %
|
||
|
||
Double Excitation Contribution : 4.4011 %
|
||
|
||
||T1||/||T2|| : 4.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.948473 |
|
||
| 1 2 | 3 2 | 161 | | -0.202146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092743 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044397 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
Printed all double excitations greater than 0.041958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6823 %
|
||
|
||
Double Excitation Contribution : 4.3177 %
|
||
|
||
||T1||/||T2|| : 4.7075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.899473 |
|
||
| 1 2 | 3 2 | 161 | | -0.274877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056717 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060623 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6675 %
|
||
|
||
Double Excitation Contribution : 4.3325 %
|
||
|
||
||T1||/||T2|| : 4.6991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.338769 |
|
||
| 1 2 | 3 2 | 161 | | 0.842432 |
|
||
| 1 2 | 5 2 | 163 | | -0.260557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.195620
|
||
|
||
Printed all double excitations greater than 0.041629
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378642 10.303366
|
||
2 0.458534 12.477332
|
||
3 0.534574 14.546499
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -457.964673085232221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5989 %
|
||
|
||
Double Excitation Contribution : 4.4011 %
|
||
|
||
||T1||/||T2|| : 4.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.948474 |
|
||
| 1 2 | 3 2 | 161 | | -0.202144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092744 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044397 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
Printed all double excitations greater than 0.041958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6823 %
|
||
|
||
Double Excitation Contribution : 4.3177 %
|
||
|
||
||T1||/||T2|| : 4.7075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.899475 |
|
||
| 1 2 | 3 2 | 161 | | -0.274874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056717 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060623 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6675 %
|
||
|
||
Double Excitation Contribution : 4.3325 %
|
||
|
||
||T1||/||T2|| : 4.6991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.338763 |
|
||
| 1 2 | 3 2 | 161 | | 0.842434 |
|
||
| 1 2 | 5 2 | 163 | | -0.260558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.195620
|
||
|
||
Printed all double excitations greater than 0.041629
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378725 10.305628
|
||
2 0.458620 12.479677
|
||
|
||
Converged root to diff. -0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -458.040627397910953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6253 %
|
||
|
||
Double Excitation Contribution : 4.3747 %
|
||
|
||
||T1||/||T2|| : 4.6753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.948621 |
|
||
| 1 2 | 3 2 | 161 | | -0.202126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092300 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044330 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7030 %
|
||
|
||
Double Excitation Contribution : 4.2970 %
|
||
|
||
||T1||/||T2|| : 4.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.899608 |
|
||
| 1 2 | 3 2 | 161 | | -0.274860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056386 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.060362 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.071400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
Printed all double excitations greater than 0.041458
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378809 10.307929
|
||
|
||
Converged root to diff. -0.000085 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -458.120437684494277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6504 %
|
||
|
||
Double Excitation Contribution : 4.3496 %
|
||
|
||
||T1||/||T2|| : 4.6894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.948756 |
|
||
| 1 2 | 3 2 | 161 | | -0.202122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.091877 |
|
||
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | -0.044265 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.067135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195602
|
||
|
||
Printed all double excitations greater than 0.041711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 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= 0.515468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3670361554 9.9875618439
|
||
2 0.4344439941 11.8218224416
|
||
3 0.5139097145 13.9841946906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -458.132210951675177
|
||
@@ 2 2 -458.064803112972299
|
||
@@ 2 3 -457.985337392584711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
|
||
|
||
||T1||/||T2|| : 9.0616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.933225 |
|
||
| 1 2 | 3 2 | 161 | | -0.302257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034854 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023739 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.222677 |
|
||
| 1 2 | 2 2 | 160 | | 0.798358 |
|
||
| 1 2 | 3 2 | 161 | | -0.425027 |
|
||
| 1 2 | 5 2 | 163 | | 0.289027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023640 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
|
||
|
||
||T1||/||T2|| : 9.0642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.546605 |
|
||
| 1 2 | 3 2 | 161 | | 0.738224 |
|
||
| 1 2 | 5 2 | 163 | | -0.235176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024032 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021932
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367035 9.987534
|
||
2 0.434444 11.821811
|
||
3 0.513909 13.984174
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -457.985338143810509
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
|
||
|
||
||T1||/||T2|| : 9.0616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.933227 |
|
||
| 1 2 | 3 2 | 161 | | -0.302253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034855 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023739 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.222668 |
|
||
| 1 2 | 2 2 | 160 | | 0.798362 |
|
||
| 1 2 | 3 2 | 161 | | -0.425026 |
|
||
| 1 2 | 5 2 | 163 | | 0.289025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023641 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
|
||
|
||
||T1||/||T2|| : 9.0642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.546598 |
|
||
| 1 2 | 3 2 | 161 | | 0.738228 |
|
||
| 1 2 | 5 2 | 163 | | -0.235179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.024032 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021932
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367105 9.989445
|
||
2 0.434516 11.823773
|
||
|
||
Converged root to diff. -0.000072 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -458.064731447103554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2686 % / 0.9270 %
|
||
|
||
||T1||/||T2|| : 9.0906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.933284 |
|
||
| 1 2 | 3 2 | 161 | | -0.302221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034672 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023552 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2137 % / 0.8564 %
|
||
|
||
||T1||/||T2|| : 9.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | -0.222658 |
|
||
| 1 2 | 2 2 | 160 | | 0.798432 |
|
||
| 1 2 | 3 2 | 161 | | -0.425000 |
|
||
| 1 2 | 5 2 | 163 | | 0.288987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023525 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020689
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367164 9.991032
|
||
|
||
Converged root to diff. -0.000058 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -458.132083435387358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 0.9227 %
|
||
|
||
||T1||/||T2|| : 9.1136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.933321 |
|
||
| 1 2 | 3 2 | 161 | | -0.302220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.034530 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.023406 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.033132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 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= 0.536464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3786409063 10.3033431798
|
||
2 0.4585323339 12.4772995117
|
||
3 0.5345728071 14.5464660411
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.120606200759596
|
||
@@ 3 2 -458.040714773143009
|
||
@@ 3 3 -457.964674300029742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5989 %
|
||
|
||
Double Excitation Contribution : 4.4011 %
|
||
|
||
||T1||/||T2|| : 4.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.948473 |
|
||
| 1 3 | 3 2 | 183 | | -0.202146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092743 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044397 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
Printed all double excitations greater than 0.041958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6823 %
|
||
|
||
Double Excitation Contribution : 4.3177 %
|
||
|
||
||T1||/||T2|| : 4.7075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.899473 |
|
||
| 1 3 | 3 2 | 183 | | -0.274877 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056717 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071690 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6675 %
|
||
|
||
Double Excitation Contribution : 4.3325 %
|
||
|
||
||T1||/||T2|| : 4.6991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.338769 |
|
||
| 1 3 | 3 2 | 183 | | 0.842432 |
|
||
| 1 3 | 5 2 | 185 | | -0.260557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.195620
|
||
|
||
Printed all double excitations greater than 0.041629
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.534573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378642 10.303366
|
||
2 0.458534 12.477332
|
||
3 0.534574 14.546499
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -457.964673085237223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5989 %
|
||
|
||
Double Excitation Contribution : 4.4011 %
|
||
|
||
||T1||/||T2|| : 4.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.948474 |
|
||
| 1 3 | 3 2 | 183 | | -0.202144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092744 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044397 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195549
|
||
|
||
Printed all double excitations greater than 0.041958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6823 %
|
||
|
||
Double Excitation Contribution : 4.3177 %
|
||
|
||
||T1||/||T2|| : 4.7075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.899475 |
|
||
| 1 3 | 3 2 | 183 | | -0.274874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056717 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071690 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6675 %
|
||
|
||
Double Excitation Contribution : 4.3325 %
|
||
|
||
||T1||/||T2|| : 4.6991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.338763 |
|
||
| 1 3 | 3 2 | 183 | | 0.842434 |
|
||
| 1 3 | 5 2 | 185 | | -0.260558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
Printed all single excitations greater than 0.195620
|
||
|
||
Printed all double excitations greater than 0.041629
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.458534
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378725 10.305628
|
||
2 0.458620 12.479677
|
||
|
||
Converged root to diff. -0.000086 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -458.040627397909191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3056 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6253 %
|
||
|
||
Double Excitation Contribution : 4.3747 %
|
||
|
||
||T1||/||T2|| : 4.6753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.948621 |
|
||
| 1 3 | 3 2 | 183 | | -0.202126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092300 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044330 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195576
|
||
|
||
Printed all double excitations greater than 0.041832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7030 %
|
||
|
||
Double Excitation Contribution : 4.2970 %
|
||
|
||
||T1||/||T2|| : 4.7193
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.899608 |
|
||
| 1 3 | 3 2 | 183 | | -0.274860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056386 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.071400 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.060362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9470
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
Printed all double excitations greater than 0.041458
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.378725
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.378809 10.307929
|
||
|
||
Converged root to diff. -0.000085 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -458.120437684492742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6504 %
|
||
|
||
Double Excitation Contribution : 4.3496 %
|
||
|
||
||T1||/||T2|| : 4.6894
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.948756 |
|
||
| 1 3 | 3 2 | 183 | | -0.202122 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.091877 |
|
||
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | -0.044265 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.067135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195602
|
||
|
||
Printed all double excitations greater than 0.041711
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 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= 0.515468
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3670361554 9.9875618441
|
||
2 0.4344439941 11.8218224416
|
||
3 0.5139097145 13.9841946906
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -458.132210951670572
|
||
@@ 3 2 -458.064803112972641
|
||
@@ 3 3 -457.985337392586416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9876 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
|
||
|
||
||T1||/||T2|| : 9.0616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.933225 |
|
||
| 1 3 | 3 2 | 183 | | -0.302257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034854 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033523 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.222677 |
|
||
| 1 3 | 2 2 | 182 | | 0.798358 |
|
||
| 1 3 | 3 2 | 183 | | -0.425027 |
|
||
| 1 3 | 5 2 | 185 | | 0.289027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023640 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
|
||
|
||
||T1||/||T2|| : 9.0642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.546605 |
|
||
| 1 3 | 3 2 | 183 | | 0.738224 |
|
||
| 1 3 | 5 2 | 185 | | -0.235176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024032 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021932
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.513910
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367035 9.987534
|
||
2 0.434444 11.821811
|
||
3 0.513909 13.984174
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -457.985338143811816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9875 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2706 % / 0.9326 %
|
||
|
||
||T1||/||T2|| : 9.0616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.933227 |
|
||
| 1 3 | 3 2 | 183 | | -0.302253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034855 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033523 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
|
||
Printed all single excitations greater than 0.198793
|
||
|
||
|
||
Printed all double excitations greater than 0.021938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9248 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2150 % / 0.8602 %
|
||
|
||
||T1||/||T2|| : 9.5922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.222668 |
|
||
| 1 3 | 2 2 | 182 | | 0.798362 |
|
||
| 1 3 | 3 2 | 183 | | -0.425026 |
|
||
| 1 3 | 5 2 | 185 | | 0.289025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023641 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198922
|
||
|
||
|
||
Printed all double excitations greater than 0.020738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9842 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 0.9481 %
|
||
|
||
||T1||/||T2|| : 9.0642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.546598 |
|
||
| 1 3 | 3 2 | 183 | | 0.738228 |
|
||
| 1 3 | 5 2 | 185 | | -0.235179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.024032 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021932
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434444
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367105 9.989445
|
||
2 0.434516 11.823773
|
||
|
||
Converged root to diff. -0.000072 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -458.064731447095824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8044 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2686 % / 0.9270 %
|
||
|
||
||T1||/||T2|| : 9.0906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.933284 |
|
||
| 1 3 | 3 2 | 183 | | -0.302221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034672 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033302 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198801
|
||
|
||
|
||
Printed all double excitations greater than 0.021869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9300 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2137 % / 0.8564 %
|
||
|
||
||T1||/||T2|| : 9.6153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | -0.222658 |
|
||
| 1 3 | 2 2 | 182 | | 0.798432 |
|
||
| 1 3 | 3 2 | 183 | | -0.425000 |
|
||
| 1 3 | 5 2 | 185 | | 0.288987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023525 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198927
|
||
|
||
|
||
Printed all double excitations greater than 0.020689
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.367105
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.367164 9.991032
|
||
|
||
Converged root to diff. -0.000058 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -458.132083435382640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8103 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2670 % / 0.9227 %
|
||
|
||
||T1||/||T2|| : 9.1136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.933321 |
|
||
| 1 3 | 3 2 | 183 | | -0.302220 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.034530 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.033132 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.023406 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021814
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 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= 0.590905
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5247603664 14.2794559477
|
||
2 0.5283157655 14.3762032778
|
||
3 0.5898875021 16.0516554605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.974486740712223
|
||
@@ 4 2 -457.970931341639755
|
||
@@ 4 3 -457.909359604980750
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5270 %
|
||
|
||
Double Excitation Contribution : 4.4730 %
|
||
|
||
||T1||/||T2|| : 4.6213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684560 |
|
||
| 3 2 | 1 2 | 79 | | 0.684560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062318 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055486 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055486 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195476
|
||
|
||
Printed all double excitations greater than 0.042299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7027 %
|
||
|
||
Double Excitation Contribution : 4.2973 %
|
||
|
||
||T1||/||T2|| : 4.7192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682416 |
|
||
| 3 2 | 1 2 | 79 | | -0.682416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052645 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052645 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052645 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
Printed all double excitations greater than 0.041460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9194 %
|
||
|
||
Double Excitation Contribution : 4.0806 %
|
||
|
||
||T1||/||T2|| : 4.8483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.682950 |
|
||
| 3 2 | 2 2 | 80 | | 0.682950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008739 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010167 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008739 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.008247 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010167 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.008247 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011171 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028975 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015561 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008158 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012863 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.009326 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028975 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012863 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.009326 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011937 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.018216 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027706 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013641 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.017421 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.012233 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027706 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.017421 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012233 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028975 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027706 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012863 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.017421 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.009326 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012233 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011937 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011171 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.018216 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028975 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027706 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015561 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013641 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008158 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012863 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.017421 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.009326 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.012233 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011934 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014501 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016154 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008697 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011934 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011934 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014501 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014501 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011934 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014501 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016154 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008697 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016154 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016154 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008697 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008697 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016258 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010124 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021293 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.012852 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012395 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.012059 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010111 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018546 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012274 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.010322 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018771 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013216 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018378 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009734 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021293 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.012059 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008575 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009889 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032084 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014430 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016075 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018771 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010803 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008678 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018378 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009734 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021293 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.012059 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008575 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018378 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014034 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008519 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009734 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015996 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010738 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018771 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010229 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008355 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008630 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018771 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008575 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008575 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009889 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016258 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010124 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021293 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012852 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012395 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.012059 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014430 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016075 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018771 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010803 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010111 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010229 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008355 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008630 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018771 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018771 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013216 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015996 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008678 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018378 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014034 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008519 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009734 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010738 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018771 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032084 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018546 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012274 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.010322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.008080
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.589888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524761 14.279477
|
||
2 0.528316 14.376220
|
||
3 0.589888 16.051677
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -457.909358796356116
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5270 %
|
||
|
||
Double Excitation Contribution : 4.4730 %
|
||
|
||
||T1||/||T2|| : 4.6213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684560 |
|
||
| 3 2 | 1 2 | 79 | | 0.684560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062318 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055486 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055486 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195476
|
||
|
||
Printed all double excitations greater than 0.042299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7027 %
|
||
|
||
Double Excitation Contribution : 4.2973 %
|
||
|
||
||T1||/||T2|| : 4.7192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682416 |
|
||
| 3 2 | 1 2 | 79 | | -0.682416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052645 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052645 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052645 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
Printed all double excitations greater than 0.041460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9194 %
|
||
|
||
Double Excitation Contribution : 4.0806 %
|
||
|
||
||T1||/||T2|| : 4.8483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | -0.682950 |
|
||
| 3 2 | 2 2 | 80 | | 0.682950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008739 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.010167 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008739 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | 20836 | -0.008247 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.010167 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | 21502 | 0.008247 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | 0.011171 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.028975 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015561 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | -0.008158 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012863 |
|
||
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | 0.009326 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.028975 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.012863 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | 15825 | -0.009326 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011937 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | -0.018216 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027706 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.013641 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.017421 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.012233 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027706 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.017421 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.012233 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.028975 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027706 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.012863 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.017421 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | 28615 | 0.009326 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.012233 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011937 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | -0.011171 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | 0.018216 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.028975 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027706 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015561 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.013641 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | 0.008158 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012863 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.017421 |
|
||
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | 0.009326 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.012233 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.011934 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014501 |
|
||
| 1 1 3 2 | 28 12 1 1 | 165 127 | 28263 | -0.016154 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008697 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.011934 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.011934 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014501 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014501 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.011934 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014501 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | 40974 | -0.016154 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008697 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | 41640 | -0.016154 |
|
||
| 1 1 3 2 | 33 29 2 2 | 213 187 | 41691 | 0.016154 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008697 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008697 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.016258 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | -0.010124 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021293 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.012852 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012395 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.012059 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010111 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.018546 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012274 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.010322 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018771 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013216 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018378 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.009734 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.021293 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.012059 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.008575 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009889 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032084 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | 0.014430 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.016075 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018771 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.010803 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008678 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018378 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.009734 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.021293 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.012059 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.008575 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018378 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014034 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | -0.008519 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.009734 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.015996 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010738 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018771 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | 0.010229 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008355 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008630 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018771 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.008575 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.008575 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009889 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.016258 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | 0.010124 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.021293 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.012852 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012395 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.012059 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | -0.014430 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.016075 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018771 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.010803 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010111 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | -0.010229 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008355 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008630 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018771 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018771 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013216 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.015996 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008678 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018378 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014034 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | 0.008519 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.009734 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010738 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018771 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032084 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.018546 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012274 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.010322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.195877
|
||
|
||
Printed all double excitations greater than 0.008080
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.528316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524833 14.281428
|
||
2 0.528379 14.377919
|
||
|
||
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -457.970868300007851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5452 %
|
||
|
||
Double Excitation Contribution : 4.4548 %
|
||
|
||
||T1||/||T2|| : 4.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684627 |
|
||
| 3 2 | 1 2 | 79 | | 0.684627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062160 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055290 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055290 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7203 %
|
||
|
||
Double Excitation Contribution : 4.2797 %
|
||
|
||
||T1||/||T2|| : 4.7293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.682482 |
|
||
| 3 2 | 1 2 | 79 | | -0.682482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.052453 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.052453 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052453 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.052453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.195674
|
||
|
||
Printed all double excitations greater than 0.041375
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.524833
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.524835 14.281497
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -457.974411728937810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5452 %
|
||
|
||
Double Excitation Contribution : 4.4548 %
|
||
|
||
||T1||/||T2|| : 4.6312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684627 |
|
||
| 3 2 | 1 2 | 79 | | 0.684627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062160 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055290 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055290 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195494
|
||
|
||
Printed all double excitations greater than 0.042213
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 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= 0.564744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5143228706 13.9954372409
|
||
2 0.5293044639 14.4031071321
|
||
3 0.5645323969 15.3617079504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -457.984924236452514
|
||
@@ 4 2 -457.969942643156571
|
||
@@ 4 3 -457.934714710211551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2087 % / 0.9183 %
|
||
|
||
||T1||/||T2|| : 9.3663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687422 |
|
||
| 3 2 | 1 2 | 79 | | 0.687422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025061 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.5893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.694429 |
|
||
| 3 2 | 1 2 | 79 | | 0.694429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030252 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.7336 %
|
||
|
||
||T1||/||T2|| : 10.6250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.685438 |
|
||
| 3 2 | 2 2 | 80 | | 0.685438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003927 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003927 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004801 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005261 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004801 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003929 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005261 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003929 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005513 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.007123 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004011 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004653 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004054 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014395 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006496 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004549 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005618 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003939 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.004058 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003792 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004674 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.012831 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008493 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005608 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004054 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014395 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004674 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.012831 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006496 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008493 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004549 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005608 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005513 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.007123 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005618 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004011 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003939 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004653 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.004058 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003792 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005036 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004607 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006909 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007844 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.006079 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006909 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004485 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006404 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007844 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008261 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003769 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004446 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004607 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006830 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008261 |
|
||
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004622 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004480 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003769 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003842 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005036 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004446 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007809 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004886 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005199 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004145 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010944 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006467 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006107 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.006173 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005091 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006991 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006128 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005255 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004802 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005169 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016129 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004924 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007565 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006059 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003797 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004524 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003937 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004735 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005569 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003952 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.004029 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005540 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009511 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007071 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004262 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005014 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008156 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004732 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005420 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009512 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005109 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004735 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003952 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005169 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007809 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004886 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005199 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004145 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010944 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006467 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006107 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.006173 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004924 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007565 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006059 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005091 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005109 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004802 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005569 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008156 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003797 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004524 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005540 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009511 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007071 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004262 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005014 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005420 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009512 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016129 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004732 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006991 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.004029 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006128 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005255 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.003748
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.564532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514323 13.995435
|
||
2 0.529304 14.403105
|
||
3 0.564532 15.361709
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -457.934714680437992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2087 % / 0.9183 %
|
||
|
||
||T1||/||T2|| : 9.3663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687422 |
|
||
| 3 2 | 1 2 | 79 | | 0.687422 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025061 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021233
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6627 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2317 % / 1.1056 %
|
||
|
||
||T1||/||T2|| : 8.5893
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.694429 |
|
||
| 3 2 | 1 2 | 79 | | 0.694429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030252 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1444 % / 0.7336 %
|
||
|
||
||T1||/||T2|| : 10.6250
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.685438 |
|
||
| 3 2 | 2 2 | 80 | | 0.685438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003927 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003927 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004801 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005261 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004801 |
|
||
| 3 2 1 1 | 5 2 5 5 | 97 94 | (-) 20836 | 0.003929 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005261 |
|
||
| 3 2 1 1 | 2 5 5 5 | 94 97 | (-) 21502 | -0.003929 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005513 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | 0.007123 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004011 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004653 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.004054 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.014395 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.006496 |
|
||
| 1 2 3 1 | 35 2 2 4 | 215 71 | (-) 15825 | 0.004549 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.005618 |
|
||
| 1 2 3 1 | 28 2 1 5 | 165 94 | (-) 20904 | -0.003939 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.004058 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003792 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | -0.004674 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | 0.012831 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | -0.008493 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.005608 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.004054 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.014395 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | -0.004674 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | -0.012831 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.006496 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | 0.008493 |
|
||
| 3 1 1 2 | 2 14 4 1 | 71 129 | (-) 28615 | -0.004549 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.005608 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005513 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | 0.007123 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005618 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004011 |
|
||
| 3 1 1 2 | 2 29 5 2 | 94 187 | (-) 41572 | 0.003939 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004653 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.004058 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003792 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005036 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004607 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | 0.006909 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007844 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | 0.006079 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | 0.006909 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | 0.004485 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.006404 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007844 |
|
||
| 1 1 3 2 | 28 26 1 2 | 165 184 | (-) 40974 | -0.008261 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003769 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | 0.004446 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004607 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (+) 41640 | 0.006830 |
|
||
| 1 1 3 2 | 25 29 1 2 | 162 187 | (-) 41640 | -0.008261 |
|
||
| 1 1 3 2 | 24 32 1 2 | 161 190 | (+) 42308 | -0.004622 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | -0.004480 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003769 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003842 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005036 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | 0.004446 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007809 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004886 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005199 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.004145 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010944 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.006467 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006107 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.006173 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005091 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006991 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006128 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.005255 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004802 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.005169 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016129 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004924 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | 0.007565 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.006059 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003797 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004524 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003937 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.004735 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005569 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003952 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.004029 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | 0.005540 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | 0.009511 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007071 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004262 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005014 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008156 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004732 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | 0.005420 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.009512 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005109 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.004735 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003952 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.005169 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007809 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004886 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005199 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.004145 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010944 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.006467 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006107 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.006173 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004924 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | 0.007565 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.006059 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005091 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005109 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004802 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005569 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008156 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003797 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004524 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | -0.005540 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.009511 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007071 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004262 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005014 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | 0.005420 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.009512 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016129 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004732 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006991 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.004029 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006128 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.005255 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.003748
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.529304
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514355 13.996309
|
||
2 0.529342 14.404122
|
||
|
||
Converged root to diff. -0.000037 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -457.969905341685660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 0.9163 %
|
||
|
||
||T1||/||T2|| : 9.3768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687434 |
|
||
| 3 2 | 1 2 | 79 | | 0.687434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025011 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2311 % / 1.1031 %
|
||
|
||
||T1||/||T2|| : 8.5994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | -0.694441 |
|
||
| 3 2 | 1 2 | 79 | | 0.694441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030206 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030206 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198661
|
||
|
||
|
||
Printed all double excitations greater than 0.023102
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.514355
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.514351 13.996189
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -457.984896592986900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 0.9163 %
|
||
|
||
||T1||/||T2|| : 9.3768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687434 |
|
||
| 3 2 | 1 2 | 79 | | 0.687434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025011 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021209
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -458.1010735644
|
||
Total MP2 energy: -458.4741810330
|
||
Total CC2 energy: -458.4753689951
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5296926 | 14.41367 | 116254.084 | 97.65 |
|
||
| ^1A1 | 2 | 0.5602478 | 15.24512 | 122960.185 | 96.02 |
|
||
| ^1A1 | 3 | 0.5710677 | 15.53954 | 125334.874 | 96.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4967242 | 13.51655 | 109018.357 | 99.41 |
|
||
| ^3A1 | 2 | 0.5179211 | 14.09335 | 113670.533 | 99.24 |
|
||
| ^3A1 | 3 | 0.5323482 | 14.48593 | 116836.921 | 99.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3820165 | 10.39520 | 83842.921 | 97.02 |
|
||
| ^1B1 | 2 | 0.4632245 | 12.60498 | 101666.033 | 97.21 |
|
||
| ^1B1 | 3 | 0.5398934 | 14.69125 | 118492.910 | 97.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3699454 | 10.06673 | 81193.620 | 99.16 |
|
||
| ^3B1 | 2 | 0.4379131 | 11.91622 | 96110.814 | 99.27 |
|
||
| ^3B1 | 3 | 0.5176917 | 14.08711 | 113620.187 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3820165 | 10.39520 | 83842.921 | 97.02 |
|
||
| ^1B2 | 2 | 0.4632245 | 12.60498 | 101666.033 | 97.21 |
|
||
| ^1B2 | 3 | 0.5398934 | 14.69125 | 118492.910 | 97.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3699454 | 10.06673 | 81193.620 | 99.16 |
|
||
| ^3B2 | 2 | 0.4379131 | 11.91622 | 96110.814 | 99.27 |
|
||
| ^3B2 | 3 | 0.5176917 | 14.08711 | 113620.187 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5296925 | 14.41367 | 116254.064 | 97.16 |
|
||
| ^1A2 | 2 | 0.5331927 | 14.50891 | 117022.273 | 97.30 |
|
||
| ^1A2 | 3 | 0.5970670 | 16.24702 | 131041.068 | 97.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5179215 | 14.09336 | 113670.640 | 99.24 |
|
||
| ^3A2 | 2 | 0.5343799 | 14.54122 | 117282.841 | 99.12 |
|
||
| ^3A2 | 3 | 0.5688134 | 15.47820 | 124840.107 | 99.45 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -457.9456764098
|
||
2 ^1A1 -457.9151211658
|
||
3 ^1A1 -457.9043012853
|
||
1 ^3A1 -457.9786448068
|
||
2 ^3A1 -457.9574479321
|
||
3 ^3A1 -457.9430208070
|
||
1 ^1B1 -458.0933525372
|
||
2 ^1B1 -458.0121444595
|
||
3 ^1B1 -457.9354755663
|
||
1 ^3B1 -458.1054236398
|
||
2 ^3B1 -458.0374559016
|
||
3 ^3B1 -457.9576773281
|
||
1 ^1B2 -458.0933525372
|
||
2 ^1B2 -458.0121444595
|
||
3 ^1B2 -457.9354755663
|
||
1 ^3B2 -458.1054236398
|
||
2 ^3B2 -458.0374559016
|
||
3 ^3B2 -457.9576773281
|
||
1 ^1A2 -457.9456764993
|
||
2 ^1A2 -457.9421762801
|
||
3 ^1A2 -457.8783019526
|
||
1 ^3A2 -457.9574474453
|
||
2 ^3A2 -457.9409890479
|
||
3 ^3A2 -457.9065556108
|
||
|
||
|
||
Total SCF energy: -458.1010735644
|
||
Total RSTAR energy: -458.4753689951
|
||
Total CCSD energy: -458.4884418253
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5270652 | 14.34217 | 115677.439 | 96.88 |
|
||
| ^1A1 | 2 | 0.5554193 | 15.11373 | 121900.449 | 94.48 |
|
||
| ^1A1 | 3 | 0.5694303 | 15.49499 | 124975.510 | 95.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4954173 | 13.48099 | 108731.530 | 99.29 |
|
||
| ^3A1 | 2 | 0.5160441 | 14.04228 | 113258.595 | 99.08 |
|
||
| ^3A1 | 3 | 0.5287920 | 14.38916 | 116056.421 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3812712 | 10.37492 | 83679.354 | 96.42 |
|
||
| ^1B1 | 2 | 0.4607704 | 12.53820 | 101127.421 | 96.40 |
|
||
| ^1B1 | 3 | 0.5364643 | 14.59794 | 117740.294 | 96.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3688874 | 10.03794 | 80961.416 | 99.03 |
|
||
| ^3B1 | 2 | 0.4356630 | 11.85499 | 95616.977 | 99.11 |
|
||
| ^3B1 | 3 | 0.5154680 | 14.02660 | 113132.157 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3812712 | 10.37492 | 83679.354 | 96.42 |
|
||
| ^1B2 | 2 | 0.4607704 | 12.53820 | 101127.421 | 96.40 |
|
||
| ^1B2 | 3 | 0.5364643 | 14.59794 | 117740.294 | 96.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3688874 | 10.03794 | 80961.416 | 99.03 |
|
||
| ^3B2 | 2 | 0.4356630 | 11.85499 | 95616.977 | 99.11 |
|
||
| ^3B2 | 3 | 0.5154680 | 14.02660 | 113132.157 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5270651 | 14.34217 | 115677.426 | 96.29 |
|
||
| ^1A2 | 2 | 0.5305832 | 14.43790 | 116449.549 | 96.48 |
|
||
| ^1A2 | 3 | 0.5909052 | 16.07935 | 129688.699 | 96.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5160444 | 14.04228 | 113258.656 | 99.08 |
|
||
| ^3A2 | 2 | 0.5312570 | 14.45624 | 116597.427 | 98.91 |
|
||
| ^3A2 | 3 | 0.5647436 | 15.36745 | 123946.888 | 99.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -457.9613766294
|
||
2 ^1A1 -457.9330225056
|
||
3 ^1A1 -457.9190115002
|
||
1 ^3A1 -457.9930245186
|
||
2 ^3A1 -457.9723976933
|
||
3 ^3A1 -457.9596498588
|
||
1 ^1B1 -458.1071706321
|
||
2 ^1B1 -458.0276713892
|
||
3 ^1B1 -457.9519775664
|
||
1 ^3B1 -458.1195544677
|
||
2 ^3B1 -458.0527788183
|
||
3 ^3B1 -457.9729737863
|
||
1 ^1B2 -458.1071706321
|
||
2 ^1B2 -458.0276713892
|
||
3 ^1B2 -457.9519775664
|
||
1 ^3B2 -458.1195544677
|
||
2 ^3B2 -458.0527788183
|
||
3 ^3B2 -457.9729737863
|
||
1 ^1A2 -457.9613766877
|
||
2 ^1A2 -457.9578586343
|
||
3 ^1A2 -457.8975366275
|
||
1 ^3A2 -457.9723974139
|
||
2 ^3A2 -457.9571848538
|
||
3 ^3A2 -457.9236982458
|
||
|
||
|
||
Total SCF energy: -458.1010735644
|
||
Total RSTAR energy: -458.4884418253
|
||
Total CC3 energy: -458.4992471071
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5248385 | 14.28158 | 115188.734 | 96.29 |
|
||
| ^1A1 | 2 | 0.5515764 | 15.00916 | 121057.029 | 92.87 |
|
||
| ^1A1 | 3 | 0.5655970 | 15.39068 | 124134.184 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4946194 | 13.45928 | 108556.402 | 99.15 |
|
||
| ^3A1 | 2 | 0.5143680 | 13.99667 | 112890.736 | 98.88 |
|
||
| ^3A1 | 3 | 0.5278658 | 14.36396 | 115853.143 | 98.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3788094 | 10.30793 | 83139.058 | 95.65 |
|
||
| ^1B1 | 2 | 0.4586197 | 12.47968 | 100655.391 | 95.70 |
|
||
| ^1B1 | 3 | 0.5345740 | 14.54650 | 117325.435 | 95.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3671637 | 9.99103 | 80583.111 | 98.81 |
|
||
| ^3B1 | 2 | 0.4345157 | 11.82377 | 95365.163 | 98.93 |
|
||
| ^3B1 | 3 | 0.5139090 | 13.98417 | 112789.979 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3788094 | 10.30793 | 83139.058 | 95.65 |
|
||
| ^1B2 | 2 | 0.4586197 | 12.47968 | 100655.391 | 95.70 |
|
||
| ^1B2 | 3 | 0.5345740 | 14.54650 | 117325.435 | 95.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3671637 | 9.99103 | 80583.111 | 98.81 |
|
||
| ^3B2 | 2 | 0.4345157 | 11.82377 | 95365.163 | 98.93 |
|
||
| ^3B2 | 3 | 0.5139090 | 13.98417 | 112789.979 | 98.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5248354 | 14.28150 | 115188.050 | 95.55 |
|
||
| ^1A2 | 2 | 0.5283788 | 14.37792 | 115965.743 | 95.72 |
|
||
| ^1A2 | 3 | 0.5898883 | 16.05168 | 129465.518 | 95.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5143505 | 13.99619 | 112886.888 | 98.88 |
|
||
| ^3A2 | 2 | 0.5293418 | 14.40412 | 116177.088 | 98.67 |
|
||
| ^3A2 | 3 | 0.5645324 | 15.36171 | 123900.545 | 99.12 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -457.9744086130
|
||
2 ^1A1 -457.9476706911
|
||
3 ^1A1 -457.9336501425
|
||
1 ^3A1 -458.0046277403
|
||
2 ^3A1 -457.9848790640
|
||
3 ^3A1 -457.9713813411
|
||
1 ^1B1 -458.1204376845
|
||
2 ^1B1 -458.0406273979
|
||
3 ^1B1 -457.9646730852
|
||
1 ^3B1 -458.1320834354
|
||
2 ^3B1 -458.0647314471
|
||
3 ^3B1 -457.9853381438
|
||
1 ^1B2 -458.1204376845
|
||
2 ^1B2 -458.0406273979
|
||
3 ^1B2 -457.9646730852
|
||
1 ^3B2 -458.1320834354
|
||
2 ^3B2 -458.0647314471
|
||
3 ^3B2 -457.9853381438
|
||
1 ^1A2 -457.9744117289
|
||
2 ^1A2 -457.9708683000
|
||
3 ^1A2 -457.9093587964
|
||
1 ^3A2 -457.9848965930
|
||
2 ^3A2 -457.9699053417
|
||
3 ^3A2 -457.9347146804
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 40182.228 40199.744
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 06:10:00 2020
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 11 hours 9 minutes 46 seconds
|
||
Total wall time used in DALTON: 11 hours 10 minutes 1 second
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 06:10:00 2020
|
||
Host name : nazare065.cluster
|