8131 lines
334 KiB
Plaintext
8131 lines
334 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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|
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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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|
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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,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
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,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
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)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
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)
|
||
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)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
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)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
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)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
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)
|
||
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)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
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)
|
||
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)
|
||
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)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
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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||
|
||
Date and time (Linux) : Wed Oct 9 17:21:30 2019
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||
Host name : nazare066.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
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
|
||
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
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 2.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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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
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
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
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.27632876 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.92367124 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
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2763287607
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.194376 0.000000 1.000000 0.000000
|
||
IC 1.194376 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 423132.39 MHz ( 14.114177 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.363636363636 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
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 1.09468496 2.78241145 9.28112557
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.02 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: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.503074 -0.571649 -0.163485 -0.065792
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:31 2019
|
||
Host name : nazare066.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 4
|
||
@ 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 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.91373990808 4.71D-01 -7.91D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.939002
|
||
@ MULPOP Li 0.60; H -0.60;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.93778811865 1.28D-01 -2.40D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.961656
|
||
@ MULPOP Li 0.07; H -0.07;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.94022515803 2.50D-02 -2.44D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.966950
|
||
@ MULPOP Li -0.09; H 0.09;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.94045311962 5.46D-03 -2.28D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.967547
|
||
@ MULPOP Li -0.11; H 0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.94046980521 1.30D-03 -1.67D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.967633
|
||
@ MULPOP Li -0.11; H 0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.94047086722 1.26D-04 -1.06D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.967671
|
||
@ MULPOP Li -0.11; H 0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.94047087435 1.48D-05 -7.13D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.967676
|
||
@ MULPOP Li -0.11; H 0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.94047087442 1.64D-06 -7.34D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.967676
|
||
@ MULPOP Li -0.11; H 0.11;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.94047087442 2.90D-07 -8.85D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.940470874423 2.90D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43102189 -0.32009570 0.00736134 0.09588609 0.15009640
|
||
0.32521524 0.37535724 0.69361152 0.93670654 1.16786182
|
||
2.15347016
|
||
|
||
2 B1 0.04568223 0.18473998 0.36878343 1.81636061
|
||
|
||
3 B2 0.04568223 0.18473998 0.36878343 1.81636061
|
||
|
||
4 A2 0.37535724
|
||
|
||
E(LUMO) : 0.00736134 au (symmetry 1)
|
||
- E(HOMO) : -0.32009570 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32745704 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.017 0.004
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.940470874423
|
||
@ Nuclear repulsion: 1.363636363636
|
||
@ Electronic energy: -9.304107238060
|
||
|
||
@ Final gradient norm: 0.000000289709
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:31 2019
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9906 -0.0303 -0.0712 0.0255 0.1627 -0.1237 -0.0000
|
||
2 Li :s -0.0151 0.4435 0.0170 0.0646 0.7501 -0.3540 -0.0000
|
||
3 Li :s -0.0011 0.0515 0.8727 -0.7802 -1.4773 0.3654 -0.0000
|
||
4 Li :pz -0.0191 0.3973 -0.1176 0.3955 -1.0159 -0.3629 0.0000
|
||
5 Li :pz 0.0041 -0.0379 -0.5118 -1.0591 0.4104 0.2051 -0.0000
|
||
6 Li :dxx 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 -0.5000
|
||
7 Li :dyy 0.0011 -0.0253 -0.0306 0.0137 0.1437 -0.3142 0.5000
|
||
8 Li :dzz -0.0039 0.0364 0.0268 0.0258 0.1002 0.4609 0.0000
|
||
9 H :s 0.0196 0.7630 -0.1308 0.1615 0.0225 0.1708 0.0000
|
||
10 H :s 0.0117 -0.3207 -0.1369 0.2768 0.5504 -0.0619 -0.0000
|
||
11 H :pz -0.0010 -0.0255 0.0124 -0.0094 -0.0498 -0.0101 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.5592 0.0523 -2.7446 2.8668
|
||
2 Li :s -2.7533 -0.8234 -6.8023 6.7249
|
||
3 Li :s -0.5360 -0.0964 0.6934 -0.4873
|
||
4 Li :pz 0.4811 0.3171 -3.7258 3.1500
|
||
5 Li :pz -0.1853 0.2657 0.4049 -0.3781
|
||
6 Li :dxx 0.8114 0.5058 1.0082 -1.0093
|
||
7 Li :dyy 0.8114 0.5058 1.0082 -1.0093
|
||
8 Li :dzz 1.0867 0.4953 -0.4585 -0.0693
|
||
9 H :s -0.8455 2.2540 0.8522 -0.1164
|
||
10 H :s 0.4667 -3.3317 5.1208 -4.9263
|
||
11 H :pz -0.0073 -0.1539 0.2738 1.1806
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0559 -1.2733 0.1365 -0.3331
|
||
2 Li :px 0.9620 0.8491 -0.0414 0.1277
|
||
3 Li :dxz -0.0513 0.1017 0.9999 -0.3453
|
||
4 H :px 0.0110 -0.0060 -0.0187 1.0964
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0559 -1.2733 0.1365 -0.3331
|
||
2 Li :py 0.9620 0.8491 -0.0414 0.1277
|
||
3 Li :dyz -0.0513 0.1017 0.9999 -0.3453
|
||
4 H :py 0.0110 -0.0060 -0.0187 1.0964
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:31 2019
|
||
Host name : nazare066.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4310
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9643942708466025
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9643932781832918
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9644602754085012
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9644675037300949
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9644660388279487
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9644661917233384
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9644662031144922
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9644662043981356
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.964466204398
|
||
Final 2-norm of the CC vector function: 7.93655590D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9404708744
|
||
|
||
Total MP2 energy: -7.9643942708
|
||
|
||
Total CC2 energy: -7.9644662044
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1517540609 4.1294380570
|
||
2 0.2567761410 6.9872342297
|
||
3 0.2895872547 7.8800700486
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.812712143481587
|
||
@@ 1 2 -7.707690063361963
|
||
@@ 1 3 -7.674878949746482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5094 %
|
||
|
||
Double Excitation Contribution : 3.4906 %
|
||
|
||
||T1||/||T2|| : 5.2581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.925826 |
|
||
| 1 1 | 3 1 | 3 | | 0.293681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.083307 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.110823 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.077640 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.042724 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.057119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.196478
|
||
|
||
Printed all double excitations greater than 0.037366
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9872 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1262 %
|
||
|
||
Double Excitation Contribution : 2.8738 %
|
||
|
||
||T1||/||T2|| : 5.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.968104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050726 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.116544 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.053931 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.051061 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.056301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.197105
|
||
|
||
Printed all double excitations greater than 0.033905
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8801 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1604 %
|
||
|
||
Double Excitation Contribution : 3.8396 %
|
||
|
||
||T1||/||T2|| : 5.0044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.307481 |
|
||
| 1 1 | 3 1 | 3 | | 0.919688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.041900 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.090412 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.105473 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.079799 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.041446 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.063215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.196123
|
||
|
||
Printed all double excitations greater than 0.039190
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1325764215 3.6075879417
|
||
2 0.2262912295 6.1576975887
|
||
3 0.2895570617 7.8792484573
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.831889782931805
|
||
@@ 1 2 -7.738174974917624
|
||
@@ 1 3 -7.674909142673894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6076 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4851 %
|
||
|
||
||T1||/||T2|| : 14.3222
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.884031 |
|
||
| 1 1 | 2 1 | 2 | | -0.342490 |
|
||
| 1 1 | 3 1 | 3 | | 0.256457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037053 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.035738 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021082 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.029399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.013930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6209 %
|
||
|
||
||T1||/||T2|| : 12.6514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.304783 |
|
||
| 1 1 | 2 1 | 2 | | 0.906569 |
|
||
| 1 1 | 3 1 | 3 | | 0.225805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053385 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017187 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026000 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.028232 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.031421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199378
|
||
|
||
|
||
Printed all double excitations greater than 0.015759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9090 %
|
||
|
||
||T1||/||T2|| : 10.4406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.322549 |
|
||
| 1 1 | 3 1 | 3 | | 0.930076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.036411 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.036073 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.050345 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.039583 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.023595 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.030286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.199089
|
||
|
||
|
||
Printed all double excitations greater than 0.019069
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1903511902 5.1797193709
|
||
2 0.2951014923 8.0301200892
|
||
3 0.4612317367 12.5507539978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.774115014214816
|
||
@@ 2 2 -7.669364712050303
|
||
@@ 2 3 -7.503234467675554
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7328 %
|
||
|
||
Double Excitation Contribution : 4.2672 %
|
||
|
||
||T1||/||T2|| : 4.7365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.901498 |
|
||
| 2 1 | 2 1 | 2 | | -0.377363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090229 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.115425 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083104 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051882 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.061654 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195686
|
||
|
||
Printed all double excitations greater than 0.041314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3062 %
|
||
|
||
Double Excitation Contribution : 3.6938 %
|
||
|
||
||T1||/||T2|| : 5.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.376662 |
|
||
| 2 1 | 2 1 | 2 | | 0.905636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039298 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069868 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.074500 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.084163 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.087592 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.062840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
Printed all single excitations greater than 0.196271
|
||
|
||
Printed all double excitations greater than 0.038438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0527 %
|
||
|
||
Double Excitation Contribution : 2.9473 %
|
||
|
||
||T1||/||T2|| : 5.7384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.983858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.039320 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.038611 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.054614 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084150 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.069428 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.057600 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.068638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
Printed all single excitations greater than 0.197031
|
||
|
||
Printed all double excitations greater than 0.034335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1675738616 4.5599167314
|
||
2 0.2798361594 7.6147292498
|
||
3 0.4159335976 11.3181289298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.796892342804559
|
||
@@ 2 2 -7.684630044979823
|
||
@@ 2 3 -7.548532606811525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5193 %
|
||
|
||
||T1||/||T2|| : 13.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.826675 |
|
||
| 2 1 | 2 1 | 2 | | -0.521784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026793 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040949 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027859 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021100 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.026425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8187 %
|
||
|
||
||T1||/||T2|| : 11.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.544895 |
|
||
| 2 1 | 2 1 | 2 | | 0.813206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028276 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041197 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026226 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.020211 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021801 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028293 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039205 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026341 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.022882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5794 %
|
||
|
||
||T1||/||T2|| : 13.0999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.252678 |
|
||
| 2 1 | 3 1 | 3 | | 0.961178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019573 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018164 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032432 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038275 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030645 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.016643 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.024753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1903511902 5.1797193709
|
||
2 0.2951014923 8.0301200892
|
||
3 0.4612317367 12.5507539978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.774115014214816
|
||
@@ 3 2 -7.669364712050303
|
||
@@ 3 3 -7.503234467675556
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7328 %
|
||
|
||
Double Excitation Contribution : 4.2672 %
|
||
|
||
||T1||/||T2|| : 4.7365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.901498 |
|
||
| 3 1 | 2 1 | 2 | | -0.377363 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090229 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.115425 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.083104 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.051882 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.061654 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.045511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.195686
|
||
|
||
Printed all double excitations greater than 0.041314
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.0301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3062 %
|
||
|
||
Double Excitation Contribution : 3.6938 %
|
||
|
||
||T1||/||T2|| : 5.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.376662 |
|
||
| 3 1 | 2 1 | 2 | | 0.905636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039298 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.069868 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.074500 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.084163 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.087592 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.062840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
Printed all single excitations greater than 0.196271
|
||
|
||
Printed all double excitations greater than 0.038438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0527 %
|
||
|
||
Double Excitation Contribution : 2.9473 %
|
||
|
||
||T1||/||T2|| : 5.7384
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.983858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.039320 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.038611 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.054614 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084150 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.069428 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.057600 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.068638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
Printed all single excitations greater than 0.197031
|
||
|
||
Printed all double excitations greater than 0.034335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1675738616 4.5599167314
|
||
2 0.2798361594 7.6147292498
|
||
3 0.4159335976 11.3181289298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.796892342804559
|
||
@@ 3 2 -7.684630044979824
|
||
@@ 3 3 -7.548532606811528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4807 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5193 %
|
||
|
||
||T1||/||T2|| : 13.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.826675 |
|
||
| 3 1 | 2 1 | 2 | | -0.521784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.026793 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040949 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027859 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.021100 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.026425 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8187 %
|
||
|
||
||T1||/||T2|| : 11.0063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.544895 |
|
||
| 3 1 | 2 1 | 2 | | 0.813206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028276 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041197 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.026226 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.020211 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.021801 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028293 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.039205 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026341 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.022882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4206 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5794 %
|
||
|
||
||T1||/||T2|| : 13.0999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.252678 |
|
||
| 3 1 | 3 1 | 3 | | 0.961178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.019573 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.018164 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.032432 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.038275 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.030645 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.016643 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.024753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015223
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4472214853 12.1695156638
|
||
2 0.7321454839 19.9226920603
|
||
3 0.8706136086 23.6906014019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.517244719083475
|
||
@@ 4 2 -7.232320720486556
|
||
@@ 4 3 -7.093852595804057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5969 %
|
||
|
||
Double Excitation Contribution : 4.4031 %
|
||
|
||
||T1||/||T2|| : 4.6595
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.977737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.046636 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043378 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043378 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.056106 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.080772 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.095944 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.095290 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.047016 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.062724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.977737
|
||
|
||
Printed all double excitations greater than 0.041967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1886 %
|
||
|
||
Double Excitation Contribution : 99.8114 %
|
||
|
||
||T1||/||T2|| : 0.0435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.043429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998917 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.043429
|
||
|
||
Printed all double excitations greater than 0.199811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707102 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4447076390 12.1011104249
|
||
2 0.7315558604 19.9066475891
|
||
3 0.8706145560 23.6906271823
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.519758565435368
|
||
@@ 4 2 -7.232910343970506
|
||
@@ 4 3 -7.093851648390700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4217 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5783 %
|
||
|
||
||T1||/||T2|| : 13.1120
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.997104 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.031686 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.043200 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.035426 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.021015 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.030911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.199421
|
||
|
||
|
||
Printed all double excitations greater than 0.015209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6906 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0009 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9991 %
|
||
|
||
||T1||/||T2|| : 0.0030
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.003022 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999995 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.003022
|
||
|
||
|
||
Printed all double excitations greater than 0.199999
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9644662043981356
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9706461786189600
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9732479333183957
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9733466887022244
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9733954621688703
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9733915847840375
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9733910940808501
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9733930282515546
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9733934288530657
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9733933460871702
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9733933028669384
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9733933017198453
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.973393301720
|
||
Final 2-norm of the CC vector function: 2.63557788D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9404708744
|
||
|
||
Total RSTAR energy: -7.9644662044
|
||
|
||
Total CCSD energy: -7.9733933017
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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 0.1428279276 3.8865456136
|
||
2 0.2472070089 6.7268448974
|
||
3 0.2830916938 7.7033168464
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.830565374128699
|
||
@@ 1 2 -7.726186292862158
|
||
@@ 1 3 -7.690301607928388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5644 %
|
||
|
||
Double Excitation Contribution : 8.4356 %
|
||
|
||
||T1||/||T2|| : 3.2946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.898499 |
|
||
| 1 1 | 3 1 | 3 | | 0.289757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191379
|
||
|
||
Printed all double excitations greater than 0.058088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7855 %
|
||
|
||
Double Excitation Contribution : 7.2145 %
|
||
|
||
||T1||/||T2|| : 3.5862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.940905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192650
|
||
|
||
Printed all double excitations greater than 0.053720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1043 %
|
||
|
||
Double Excitation Contribution : 7.8957 %
|
||
|
||
||T1||/||T2|| : 3.4154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.312134 |
|
||
| 1 1 | 3 1 | 3 | | 0.894009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104346 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.149713 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.121555 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.075170 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.115123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191942
|
||
|
||
Printed all double excitations greater than 0.056198
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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 0.1299807233 3.5369554006
|
||
2 0.2225775866 6.0566442261
|
||
3 0.2825472974 7.6885030667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.843412578457391
|
||
@@ 1 2 -7.750815715096576
|
||
@@ 1 3 -7.690846004333588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
|
||
|
||
||T1||/||T2|| : 9.0401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.891702 |
|
||
| 1 1 | 2 1 | 2 | | -0.310923 |
|
||
| 1 1 | 3 1 | 3 | | 0.265668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
|
||
|
||
||T1||/||T2|| : 8.1092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.251976 |
|
||
| 1 1 | 2 1 | 2 | | 0.919701 |
|
||
| 1 1 | 3 1 | 3 | | 0.221908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1105 %
|
||
|
||
||T1||/||T2|| : 6.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.326746 |
|
||
| 1 1 | 3 1 | 3 | | 0.920721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039527 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055788 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074862 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.060785 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039734 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.058068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1812822001 4.9329395981
|
||
2 0.2872182653 7.8156065691
|
||
3 0.4512595579 12.2793972092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.792111101593854
|
||
@@ 2 2 -7.686175036424260
|
||
@@ 2 3 -7.522133743791581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.872007 |
|
||
| 2 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.388275 |
|
||
| 2 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8464 %
|
||
|
||
Double Excitation Contribution : 8.1536 %
|
||
|
||
||T1||/||T2|| : 3.3563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.956102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1628877957 4.4324023913
|
||
2 0.2739636791 7.4549309313
|
||
3 0.4096402005 11.1468768842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.810505506043139
|
||
@@ 2 2 -7.699429622630445
|
||
@@ 2 3 -7.563753101198342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.830109 |
|
||
| 2 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.526551 |
|
||
| 2 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
|
||
|
||
||T1||/||T2|| : 7.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.226350 |
|
||
| 2 1 | 3 1 | 3 | | 0.961941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
|
||
Printed all double excitations greater than 0.026676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1812822001 4.9329395981
|
||
2 0.2872182653 7.8156065691
|
||
3 0.4512595579 12.2793972092
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.792111101593854
|
||
@@ 3 2 -7.686175036424261
|
||
@@ 3 3 -7.522133743791581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.872007 |
|
||
| 3 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.388275 |
|
||
| 3 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8464 %
|
||
|
||
Double Excitation Contribution : 8.1536 %
|
||
|
||
||T1||/||T2|| : 3.3563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.956102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057109
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1628877957 4.4324023913
|
||
2 0.2739636791 7.4549309313
|
||
3 0.4096402005 11.1468768842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.810505506043138
|
||
@@ 3 2 -7.699429622630444
|
||
@@ 3 3 -7.563753101198343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.830109 |
|
||
| 3 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.526551 |
|
||
| 3 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
|
||
|
||
||T1||/||T2|| : 7.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.226350 |
|
||
| 3 1 | 3 1 | 3 | | 0.961941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
|
||
Printed all double excitations greater than 0.026676
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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 0.4345578607 11.8249209092
|
||
2 0.6079711051 16.5437353304
|
||
3 0.7096265998 19.3099220528
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.538835441010692
|
||
@@ 4 2 -7.365422196585326
|
||
@@ 4 3 -7.263766701918954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2670 %
|
||
|
||
Double Excitation Contribution : 10.7330 %
|
||
|
||
||T1||/||T2|| : 2.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.188962
|
||
|
||
Printed all double excitations greater than 0.065523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3325 %
|
||
|
||
Double Excitation Contribution : 98.6675 %
|
||
|
||
||T1||/||T2|| : 0.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.115435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.115435
|
||
|
||
Printed all double excitations greater than 0.198663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.636739 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.293679 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.636740 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.293678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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 0.4356097740 11.8535449262
|
||
2 0.5890377606 16.0285328189
|
||
3 0.7146026436 19.4453270929
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.537783527709866
|
||
@@ 4 2 -7.384355541083266
|
||
@@ 4 3 -7.258790658102827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
|
||
|
||
||T1||/||T2|| : 7.0345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.198009
|
||
|
||
|
||
Printed all double excitations greater than 0.028148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7810 %
|
||
|
||
||T1||/||T2|| : 0.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.046799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.635086 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.290283 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.635081 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.290295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.009360
|
||
|
||
|
||
Printed all double excitations greater than 0.199781
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9733933017198453
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9733933056529951
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.973393305653
|
||
Final 2-norm of the CC vector function: 1.02534534D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9404708744
|
||
|
||
Total RSTAR energy: -7.9733933017
|
||
|
||
Total CC3 energy: -7.9733933057
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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= 0.283092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1428279322 3.8865457398
|
||
2 0.2472070074 6.7268448568
|
||
3 0.2830916965 7.7033169196
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.830565373423336
|
||
@@ 1 2 -7.726186298288071
|
||
@@ 1 3 -7.690301609172893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5644 %
|
||
|
||
Double Excitation Contribution : 8.4356 %
|
||
|
||
||T1||/||T2|| : 3.2946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.898499 |
|
||
| 1 1 | 3 1 | 3 | | 0.289757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191379
|
||
|
||
Printed all double excitations greater than 0.058088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7855 %
|
||
|
||
Double Excitation Contribution : 7.2145 %
|
||
|
||
||T1||/||T2|| : 3.5862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.940905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192650
|
||
|
||
Printed all double excitations greater than 0.053720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1043 %
|
||
|
||
Double Excitation Contribution : 7.8957 %
|
||
|
||
||T1||/||T2|| : 3.4154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.312134 |
|
||
| 1 1 | 3 1 | 3 | | 0.894009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104346 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.149713 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.121555 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.075170 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.115123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191942
|
||
|
||
Printed all double excitations greater than 0.056198
|
||
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= 0.283092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142828 3.886546
|
||
2 0.247207 6.726845
|
||
3 0.283092 7.703317
|
||
|
||
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 -7.690301609172892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5644 %
|
||
|
||
Double Excitation Contribution : 8.4356 %
|
||
|
||
||T1||/||T2|| : 3.2946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.898499 |
|
||
| 1 1 | 3 1 | 3 | | 0.289757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191379
|
||
|
||
Printed all double excitations greater than 0.058088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7855 %
|
||
|
||
Double Excitation Contribution : 7.2145 %
|
||
|
||
||T1||/||T2|| : 3.5862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.940905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192650
|
||
|
||
Printed all double excitations greater than 0.053720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1043 %
|
||
|
||
Double Excitation Contribution : 7.8957 %
|
||
|
||
||T1||/||T2|| : 3.4154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.312134 |
|
||
| 1 1 | 3 1 | 3 | | 0.894009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.104346 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.149713 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.121555 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.075170 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.115123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191942
|
||
|
||
Printed all double excitations greater than 0.056198
|
||
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= 0.247207
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142828 3.886546
|
||
2 0.247207 6.726845
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.726186298288071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5644 %
|
||
|
||
Double Excitation Contribution : 8.4356 %
|
||
|
||
||T1||/||T2|| : 3.2946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.898499 |
|
||
| 1 1 | 3 1 | 3 | | 0.289757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191379
|
||
|
||
Printed all double excitations greater than 0.058088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7855 %
|
||
|
||
Double Excitation Contribution : 7.2145 %
|
||
|
||
||T1||/||T2|| : 3.5862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.940905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087105 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.163242 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099281 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.093161 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.116103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.192650
|
||
|
||
Printed all double excitations greater than 0.053720
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.142828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.142828 3.886546
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.830565373423336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5644 %
|
||
|
||
Double Excitation Contribution : 8.4356 %
|
||
|
||
||T1||/||T2|| : 3.2946
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.898499 |
|
||
| 1 1 | 3 1 | 3 | | 0.289757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.106454 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.165809 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.124920 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.072237 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.113162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191379
|
||
|
||
Printed all double excitations greater than 0.058088
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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= 0.282547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1299807237 3.5369554132
|
||
2 0.2225775918 6.0566443679
|
||
3 0.2825472994 7.6885031224
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.843412581926662
|
||
@@ 1 2 -7.750815713821201
|
||
@@ 1 3 -7.690846006219648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
|
||
|
||
||T1||/||T2|| : 9.0401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.891702 |
|
||
| 1 1 | 2 1 | 2 | | -0.310923 |
|
||
| 1 1 | 3 1 | 3 | | 0.265668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
|
||
|
||
||T1||/||T2|| : 8.1092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.251976 |
|
||
| 1 1 | 2 1 | 2 | | 0.919701 |
|
||
| 1 1 | 3 1 | 3 | | 0.221908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1105 %
|
||
|
||
||T1||/||T2|| : 6.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.326746 |
|
||
| 1 1 | 3 1 | 3 | | 0.920721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039527 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055788 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074862 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.060785 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039734 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.058068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
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= 0.282547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129981 3.536955
|
||
2 0.222578 6.056644
|
||
3 0.282547 7.688503
|
||
|
||
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 -7.690846006219648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
|
||
|
||
||T1||/||T2|| : 9.0401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.891702 |
|
||
| 1 1 | 2 1 | 2 | | -0.310923 |
|
||
| 1 1 | 3 1 | 3 | | 0.265668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
|
||
|
||
||T1||/||T2|| : 8.1092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.251976 |
|
||
| 1 1 | 2 1 | 2 | | 0.919701 |
|
||
| 1 1 | 3 1 | 3 | | 0.221908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1105 %
|
||
|
||
||T1||/||T2|| : 6.8105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.326746 |
|
||
| 1 1 | 3 1 | 3 | | 0.920721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039527 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055788 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074862 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.060785 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.039734 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.058068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197878
|
||
|
||
|
||
Printed all double excitations greater than 0.029055
|
||
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= 0.222578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129981 3.536955
|
||
2 0.222578 6.056644
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.750815713821201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
|
||
|
||
||T1||/||T2|| : 9.0401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.891702 |
|
||
| 1 1 | 2 1 | 2 | | -0.310923 |
|
||
| 1 1 | 3 1 | 3 | | 0.265668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5021 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4979 %
|
||
|
||
||T1||/||T2|| : 8.1092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.251976 |
|
||
| 1 1 | 2 1 | 2 | | 0.919701 |
|
||
| 1 1 | 3 1 | 3 | | 0.221908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074606 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044912 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.040856 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.054476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198496
|
||
|
||
|
||
Printed all double excitations greater than 0.024478
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.129981
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.129981 3.536955
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.843412581926662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7912 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2088 %
|
||
|
||
||T1||/||T2|| : 9.0401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.891702 |
|
||
| 1 1 | 2 1 | 2 | | -0.310923 |
|
||
| 1 1 | 3 1 | 3 | | 0.265668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055732 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.051778 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.037272 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.052919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.021989
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.451260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1812822024 4.9329396610
|
||
2 0.2872182678 7.8156066369
|
||
3 0.4512595601 12.2793972688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.792111103212977
|
||
@@ 2 2 -7.686175037866342
|
||
@@ 2 3 -7.522133745535013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.872007 |
|
||
| 2 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.388275 |
|
||
| 2 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8464 %
|
||
|
||
Double Excitation Contribution : 8.1536 %
|
||
|
||
||T1||/||T2|| : 3.3563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.956102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057109
|
||
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= 0.451260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181282 4.932940
|
||
2 0.287218 7.815607
|
||
3 0.451260 12.279397
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.522133745535013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.872007 |
|
||
| 2 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.388275 |
|
||
| 2 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8464 %
|
||
|
||
Double Excitation Contribution : 8.1536 %
|
||
|
||
||T1||/||T2|| : 3.3563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.956102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057109
|
||
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= 0.287218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181282 4.932940
|
||
2 0.287218 7.815607
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.686175037866342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.872007 |
|
||
| 2 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.388275 |
|
||
| 2 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181282 4.932940
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.792111103212977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.872007 |
|
||
| 2 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.409640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1628877980 4.4324024533
|
||
2 0.2739636810 7.4549309824
|
||
3 0.4096402033 11.1468769598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.810505507696103
|
||
@@ 2 2 -7.699429624684460
|
||
@@ 2 3 -7.563753102354968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.830109 |
|
||
| 2 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.526551 |
|
||
| 2 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
|
||
|
||
||T1||/||T2|| : 7.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.226350 |
|
||
| 2 1 | 3 1 | 3 | | 0.961941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
|
||
Printed all double excitations greater than 0.026676
|
||
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= 0.409640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162888 4.432402
|
||
2 0.273964 7.454931
|
||
3 0.409640 11.146877
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.563753102354968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.830109 |
|
||
| 2 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.526551 |
|
||
| 2 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
|
||
|
||
||T1||/||T2|| : 7.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.226350 |
|
||
| 2 1 | 3 1 | 3 | | 0.961941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
|
||
Printed all double excitations greater than 0.026676
|
||
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= 0.273964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162888 4.432402
|
||
2 0.273964 7.454931
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.699429624684459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.830109 |
|
||
| 2 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.526551 |
|
||
| 2 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162888 4.432402
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.810505507696103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.830109 |
|
||
| 2 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.451260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1812822024 4.9329396610
|
||
2 0.2872182678 7.8156066369
|
||
3 0.4512595601 12.2793972688
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.792111103212977
|
||
@@ 3 2 -7.686175037866341
|
||
@@ 3 3 -7.522133745535013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.872007 |
|
||
| 3 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.388275 |
|
||
| 3 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8464 %
|
||
|
||
Double Excitation Contribution : 8.1536 %
|
||
|
||
||T1||/||T2|| : 3.3563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.956102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057109
|
||
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= 0.451260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181282 4.932940
|
||
2 0.287218 7.815607
|
||
3 0.451260 12.279397
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.522133745535013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.872007 |
|
||
| 3 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.388275 |
|
||
| 3 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8464 %
|
||
|
||
Double Excitation Contribution : 8.1536 %
|
||
|
||
||T1||/||T2|| : 3.3563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.956102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097336 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.159516 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.121395 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | -0.098252 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | 0.131260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.191673
|
||
|
||
Printed all double excitations greater than 0.057109
|
||
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= 0.287218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181282 4.932940
|
||
2 0.287218 7.815607
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.686175037866341
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.872007 |
|
||
| 3 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7047 %
|
||
|
||
Double Excitation Contribution : 8.2953 %
|
||
|
||
||T1||/||T2|| : 3.3249
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.388275 |
|
||
| 3 1 | 2 1 | 2 | | 0.874763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076546 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.111078 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135622 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.129903 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.063888 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.112867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.191525
|
||
|
||
Printed all double excitations greater than 0.057603
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.181282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.181282 4.932940
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.792111103212977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9016 %
|
||
|
||
Double Excitation Contribution : 9.0984 %
|
||
|
||
||T1||/||T2|| : 3.1608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.872007 |
|
||
| 3 1 | 2 1 | 2 | | -0.381896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.111694 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.155308 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.118099 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.083092 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.116648 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.067159 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.066517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190685
|
||
|
||
Printed all double excitations greater than 0.060327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.409640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1628877980 4.4324024533
|
||
2 0.2739636810 7.4549309824
|
||
3 0.4096402033 11.1468769598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.810505507696103
|
||
@@ 3 2 -7.699429624684459
|
||
@@ 3 3 -7.563753102354968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.830109 |
|
||
| 3 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.526551 |
|
||
| 3 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
|
||
|
||
||T1||/||T2|| : 7.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.226350 |
|
||
| 3 1 | 3 1 | 3 | | 0.961941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
|
||
Printed all double excitations greater than 0.026676
|
||
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= 0.409640
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162888 4.432402
|
||
2 0.273964 7.454931
|
||
3 0.409640 11.146877
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.563753102354968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.830109 |
|
||
| 3 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.526551 |
|
||
| 3 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1469 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2209 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7791 %
|
||
|
||
||T1||/||T2|| : 7.4303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.226350 |
|
||
| 3 1 | 3 1 | 3 | | 0.961941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.029107 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.026679 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.057686 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069342 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | -0.051980 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | 0.031310 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | -0.048730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198213
|
||
|
||
|
||
Printed all double excitations greater than 0.026676
|
||
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= 0.273964
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162888 4.432402
|
||
2 0.273964 7.454931
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.699429624684459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.830109 |
|
||
| 3 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0638 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9362 %
|
||
|
||
||T1||/||T2|| : 7.1168
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.526551 |
|
||
| 3 1 | 2 1 | 2 | | 0.820544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033426 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049576 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.036244 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.030702 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.039872 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.045160 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.064262 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.046039 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.031074 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.045061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.198054
|
||
|
||
|
||
Printed all double excitations greater than 0.027829
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.162888
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.162888 4.432402
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.810505507696103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5864 %
|
||
|
||
||T1||/||T2|| : 7.8764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.830109 |
|
||
| 3 1 | 2 1 | 2 | | -0.510611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044258 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065114 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.047633 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.036254 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.050663 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.031152 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025650 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198407
|
||
|
||
|
||
Printed all double excitations greater than 0.025190
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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= 0.709627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4345578632 11.8249209760
|
||
2 0.6079711090 16.5437354353
|
||
3 0.7096266037 19.3099221598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.538835442489805
|
||
@@ 4 2 -7.365422196660979
|
||
@@ 4 3 -7.263766701918958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2670 %
|
||
|
||
Double Excitation Contribution : 10.7330 %
|
||
|
||
||T1||/||T2|| : 2.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.944812
|
||
|
||
Printed all double excitations greater than 0.065523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3325 %
|
||
|
||
Double Excitation Contribution : 98.6675 %
|
||
|
||
||T1||/||T2|| : 0.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.115435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.115435
|
||
|
||
Printed all double excitations greater than 0.198663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.636739 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.293679 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.636740 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.293678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.709627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434558 11.824921
|
||
2 0.607971 16.543735
|
||
3 0.709627 19.309922
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.263766701918958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2670 %
|
||
|
||
Double Excitation Contribution : 10.7330 %
|
||
|
||
||T1||/||T2|| : 2.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.944812
|
||
|
||
Printed all double excitations greater than 0.065523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3325 %
|
||
|
||
Double Excitation Contribution : 98.6675 %
|
||
|
||
||T1||/||T2|| : 0.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.115435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.023087
|
||
|
||
Printed all double excitations greater than 0.198663
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.636739 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.293679 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.636740 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.293678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.607971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434558 11.824921
|
||
2 0.607971 16.543735
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.365422196660978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2670 %
|
||
|
||
Double Excitation Contribution : 10.7330 %
|
||
|
||
||T1||/||T2|| : 2.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.944812
|
||
|
||
Printed all double excitations greater than 0.065523
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.3325 %
|
||
|
||
Double Excitation Contribution : 98.6675 %
|
||
|
||
||T1||/||T2|| : 0.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.115435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.499898 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.455655 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.233058 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.455655 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.307860 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.233058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
Printed all single excitations greater than 0.023087
|
||
|
||
Printed all double excitations greater than 0.198663
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.434558
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434558 11.824921
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.538835442489805
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2670 %
|
||
|
||
Double Excitation Contribution : 10.7330 %
|
||
|
||
||T1||/||T2|| : 2.8839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.944812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070023 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.070023 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.087970 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.108060 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.150468 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.121740 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.077947 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.116077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.944812
|
||
|
||
Printed all double excitations greater than 0.065523
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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= 0.714603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4356097764 11.8535449901
|
||
2 0.5890377646 16.0285329259
|
||
3 0.7146026476 19.4453272003
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.537783529293336
|
||
@@ 4 2 -7.384355541083272
|
||
@@ 4 3 -7.258790658090266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
|
||
|
||
||T1||/||T2|| : 7.0345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.990046
|
||
|
||
|
||
Printed all double excitations greater than 0.028148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7810 %
|
||
|
||
||T1||/||T2|| : 0.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.046799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.635086 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.290283 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.635081 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.290295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.046799
|
||
|
||
|
||
Printed all double excitations greater than 0.199781
|
||
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= 0.714603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435610 11.853545
|
||
2 0.589038 16.028533
|
||
3 0.714603 19.445327
|
||
|
||
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 -7.258790658090266
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
|
||
|
||
||T1||/||T2|| : 7.0345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.990046
|
||
|
||
|
||
Printed all double excitations greater than 0.028148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7810 %
|
||
|
||
||T1||/||T2|| : 0.0468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.046799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.635086 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.290283 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.635081 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.290295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.009360
|
||
|
||
|
||
Printed all double excitations greater than 0.199781
|
||
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= 0.589038
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435610 11.853545
|
||
2 0.589038 16.028533
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.384355541083273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
|
||
|
||
||T1||/||T2|| : 7.0345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.990046
|
||
|
||
|
||
Printed all double excitations greater than 0.028148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.484889 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.457955 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.248265 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.457948 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.353688 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.201173 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.248274 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.201163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.435610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.435610 11.853545
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.537783529293336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9808 %
|
||
|
||
||T1||/||T2|| : 7.0345
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990046 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057590 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079475 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.063092 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.039930 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.061134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.990046
|
||
|
||
|
||
Printed all double excitations greater than 0.028148
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9404708744
|
||
Total MP2 energy: -7.9643942708
|
||
Total CC2 energy: -7.9644662044
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1517541 | 4.12944 | 33306.166 | 96.51 |
|
||
| ^1A1 | 2 | 0.2567761 | 6.98723 | 56355.848 | 97.13 |
|
||
| ^1A1 | 3 | 0.2895873 | 7.88007 | 63557.055 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1325764 | 3.60759 | 29097.161 | 99.51 |
|
||
| ^3A1 | 2 | 0.2262912 | 6.15770 | 49665.184 | 99.38 |
|
||
| ^3A1 | 3 | 0.2895571 | 7.87925 | 63550.429 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1903512 | 5.17972 | 41777.257 | 95.73 |
|
||
| ^1B1 | 2 | 0.2951015 | 8.03012 | 64767.291 | 96.31 |
|
||
| ^1B1 | 3 | 0.4612317 | 12.55075 | 101228.664 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1675739 | 4.55992 | 36778.211 | 99.48 |
|
||
| ^3B1 | 2 | 0.2798362 | 7.61473 | 61416.937 | 99.18 |
|
||
| ^3B1 | 3 | 0.4159336 | 11.31813 | 91286.872 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1903512 | 5.17972 | 41777.257 | 95.73 |
|
||
| ^1B2 | 2 | 0.2951015 | 8.03012 | 64767.291 | 96.31 |
|
||
| ^1B2 | 3 | 0.4612317 | 12.55075 | 101228.664 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1675739 | 4.55992 | 36778.211 | 99.48 |
|
||
| ^3B2 | 2 | 0.2798362 | 7.61473 | 61416.937 | 99.18 |
|
||
| ^3B2 | 3 | 0.4159336 | 11.31813 | 91286.872 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4472215 | 12.16952 | 98153.770 | 95.60 |
|
||
| ^1A2 | 2 | 0.7321455 | 19.92269 | 160687.359 | 0.19 |
|
||
| ^1A2 | 3 | 0.8706136 | 23.69060 | 191077.599 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4447076 | 12.10111 | 97602.044 | 99.42 |
|
||
| ^3A2 | 2 | 0.7315559 | 19.90665 | 160557.951 | 0.00 |
|
||
| ^3A2 | 3 | 0.8706146 | 23.69063 | 191077.807 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8127121435
|
||
2 ^1A1 -7.7076900634
|
||
3 ^1A1 -7.6748789497
|
||
1 ^3A1 -7.8318897829
|
||
2 ^3A1 -7.7381749749
|
||
3 ^3A1 -7.6749091427
|
||
1 ^1B1 -7.7741150142
|
||
2 ^1B1 -7.6693647121
|
||
3 ^1B1 -7.5032344677
|
||
1 ^3B1 -7.7968923428
|
||
2 ^3B1 -7.6846300450
|
||
3 ^3B1 -7.5485326068
|
||
1 ^1B2 -7.7741150142
|
||
2 ^1B2 -7.6693647121
|
||
3 ^1B2 -7.5032344677
|
||
1 ^3B2 -7.7968923428
|
||
2 ^3B2 -7.6846300450
|
||
3 ^3B2 -7.5485326068
|
||
1 ^1A2 -7.5172447191
|
||
2 ^1A2 -7.2323207205
|
||
3 ^1A2 -7.0938525958
|
||
1 ^3A2 -7.5197585654
|
||
2 ^3A2 -7.2329103440
|
||
3 ^3A2 -7.0938516484
|
||
|
||
|
||
Total SCF energy: -7.9404708744
|
||
Total RSTAR energy: -7.9644662044
|
||
Total CCSD energy: -7.9733933017
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1428279 | 3.88655 | 31347.106 | 91.56 |
|
||
| ^1A1 | 2 | 0.2472070 | 6.72684 | 54255.667 | 92.79 |
|
||
| ^1A1 | 3 | 0.2830917 | 7.70332 | 62131.445 | 92.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1299807 | 3.53696 | 28527.471 | 98.79 |
|
||
| ^3A1 | 2 | 0.2225776 | 6.05664 | 48850.133 | 98.50 |
|
||
| ^3A1 | 3 | 0.2825473 | 7.68850 | 62011.963 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
|
||
| ^1B1 | 2 | 0.2872183 | 7.81561 | 63037.122 | 91.70 |
|
||
| ^1B1 | 3 | 0.4512596 | 12.27940 | 99040.024 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
|
||
| ^3B1 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
|
||
| ^3B1 | 3 | 0.4096402 | 11.14688 | 89905.631 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
|
||
| ^1B2 | 2 | 0.2872183 | 7.81561 | 63037.122 | 91.70 |
|
||
| ^1B2 | 3 | 0.4512596 | 12.27940 | 99040.024 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
|
||
| ^3B2 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
|
||
| ^3B2 | 3 | 0.4096402 | 11.14688 | 89905.631 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4345579 | 11.82492 | 95374.425 | 89.27 |
|
||
| ^1A2 | 2 | 0.6079711 | 16.54374 | 133434.233 | 1.33 |
|
||
| ^1A2 | 3 | 0.7096266 | 19.30992 | 155745.035 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4356098 | 11.85354 | 95605.294 | 98.02 |
|
||
| ^3A2 | 2 | 0.5890378 | 16.02853 | 129278.844 | 0.00 |
|
||
| ^3A2 | 3 | 0.7146026 | 19.44533 | 156837.150 | 0.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8305653741
|
||
2 ^1A1 -7.7261862929
|
||
3 ^1A1 -7.6903016079
|
||
1 ^3A1 -7.8434125785
|
||
2 ^3A1 -7.7508157151
|
||
3 ^3A1 -7.6908460043
|
||
1 ^1B1 -7.7921111016
|
||
2 ^1B1 -7.6861750364
|
||
3 ^1B1 -7.5221337438
|
||
1 ^3B1 -7.8105055060
|
||
2 ^3B1 -7.6994296226
|
||
3 ^3B1 -7.5637531012
|
||
1 ^1B2 -7.7921111016
|
||
2 ^1B2 -7.6861750364
|
||
3 ^1B2 -7.5221337438
|
||
1 ^3B2 -7.8105055060
|
||
2 ^3B2 -7.6994296226
|
||
3 ^3B2 -7.5637531012
|
||
1 ^1A2 -7.5388354410
|
||
2 ^1A2 -7.3654221966
|
||
3 ^1A2 -7.2637667019
|
||
1 ^3A2 -7.5377835277
|
||
2 ^3A2 -7.3843555411
|
||
3 ^3A2 -7.2587906581
|
||
|
||
|
||
Total SCF energy: -7.9404708744
|
||
Total RSTAR energy: -7.9733933017
|
||
Total CC3 energy: -7.9733933057
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1428279 | 3.88655 | 31347.107 | 91.56 |
|
||
| ^1A1 | 2 | 0.2472070 | 6.72684 | 54255.666 | 92.79 |
|
||
| ^1A1 | 3 | 0.2830917 | 7.70332 | 62131.445 | 92.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1299807 | 3.53696 | 28527.471 | 98.79 |
|
||
| ^3A1 | 2 | 0.2225776 | 6.05664 | 48850.134 | 98.50 |
|
||
| ^3A1 | 3 | 0.2825473 | 7.68850 | 62011.964 | 97.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
|
||
| ^1B1 | 2 | 0.2872183 | 7.81561 | 63037.123 | 91.70 |
|
||
| ^1B1 | 3 | 0.4512596 | 12.27940 | 99040.025 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
|
||
| ^3B1 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
|
||
| ^3B1 | 3 | 0.4096402 | 11.14688 | 89905.632 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1812822 | 4.93294 | 39786.844 | 90.90 |
|
||
| ^1B2 | 2 | 0.2872183 | 7.81561 | 63037.123 | 91.70 |
|
||
| ^1B2 | 3 | 0.4512596 | 12.27940 | 99040.025 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1628878 | 4.43240 | 35749.739 | 98.41 |
|
||
| ^3B2 | 2 | 0.2739637 | 7.45493 | 60128.077 | 98.06 |
|
||
| ^3B2 | 3 | 0.4096402 | 11.14688 | 89905.632 | 98.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4345579 | 11.82492 | 95374.426 | 89.27 |
|
||
| ^1A2 | 2 | 0.6079711 | 16.54374 | 133434.234 | 1.33 |
|
||
| ^1A2 | 3 | 0.7096266 | 19.30992 | 155745.036 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4356098 | 11.85354 | 95605.294 | 98.02 |
|
||
| ^3A2 | 2 | 0.5890378 | 16.02853 | 129278.845 | 0.00 |
|
||
| ^3A2 | 3 | 0.7146026 | 19.44533 | 156837.151 | 0.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8305653734
|
||
2 ^1A1 -7.7261862983
|
||
3 ^1A1 -7.6903016092
|
||
1 ^3A1 -7.8434125819
|
||
2 ^3A1 -7.7508157138
|
||
3 ^3A1 -7.6908460062
|
||
1 ^1B1 -7.7921111032
|
||
2 ^1B1 -7.6861750379
|
||
3 ^1B1 -7.5221337455
|
||
1 ^3B1 -7.8105055077
|
||
2 ^3B1 -7.6994296247
|
||
3 ^3B1 -7.5637531024
|
||
1 ^1B2 -7.7921111032
|
||
2 ^1B2 -7.6861750379
|
||
3 ^1B2 -7.5221337455
|
||
1 ^3B2 -7.8105055077
|
||
2 ^3B2 -7.6994296247
|
||
3 ^3B2 -7.5637531024
|
||
1 ^1A2 -7.5388354425
|
||
2 ^1A2 -7.3654221967
|
||
3 ^1A2 -7.2637667019
|
||
1 ^3A2 -7.5377835293
|
||
2 ^3A2 -7.3843555411
|
||
3 ^3A2 -7.2587906581
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 115.314 16.100
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:47 2019
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 55 seconds
|
||
Total wall time used in DALTON: 16.15 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:47 2019
|
||
Host name : nazare066.cluster
|