8509 lines
350 KiB
Plaintext
8509 lines
350 KiB
Plaintext
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||
|
||
************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
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----------------------------------------------------------------------------
|
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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.
|
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|
||
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):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
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)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
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)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
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)
|
||
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)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
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)
|
||
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 17:49:00 2019
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Host name : nazare040.cluster
|
||
|
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* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-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
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
2 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=5.0 Atoms=1
|
||
B 0.0000000 0.0000000000 0.000
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||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 2.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
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|
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 5.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
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Atomic type no. 2
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--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 1
|
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Number of basis sets to read; 2
|
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Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
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
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||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.84382991 Isotope 1
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||
5 : 0.00000000 0.00000000 -1.45617009 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
|
||
---------------
|
||
|
||
B 11.009305
|
||
F 18.998403
|
||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4561700914
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 1.217108 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 1.217108
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 10.325287 0.000000 1.000000 0.000000
|
||
IC 10.325287 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 48945.76 MHz ( 1.632655 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 19.565217391304 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 32 16 16 6
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B s 4
|
||
5 B pz 7
|
||
6 B pz 10
|
||
7 B pz 13
|
||
8 B dxx 14
|
||
9 B dyy 17
|
||
10 B dzz 19
|
||
11 B dxx 20
|
||
12 B dyy 23
|
||
13 B dzz 25
|
||
14 B fxxz 28
|
||
15 B fyyz 33
|
||
16 B fzzz 35
|
||
17 F s 36
|
||
18 F s 37
|
||
19 F s 38
|
||
20 F s 39
|
||
21 F pz 42
|
||
22 F pz 45
|
||
23 F pz 48
|
||
24 F dxx 49
|
||
25 F dyy 52
|
||
26 F dzz 54
|
||
27 F dxx 55
|
||
28 F dyy 58
|
||
29 F dzz 60
|
||
30 F fxxz 63
|
||
31 F fyyz 68
|
||
32 F fzzz 70
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
33 B px 5
|
||
34 B px 8
|
||
35 B px 11
|
||
36 B dxz 16
|
||
37 B dxz 22
|
||
38 B fxxx 26
|
||
39 B fxyy 29
|
||
40 B fxzz 31
|
||
41 F px 40
|
||
42 F px 43
|
||
43 F px 46
|
||
44 F dxz 51
|
||
45 F dxz 57
|
||
46 F fxxx 61
|
||
47 F fxyy 64
|
||
48 F fxzz 66
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
49 B py 6
|
||
50 B py 9
|
||
51 B py 12
|
||
52 B dyz 18
|
||
53 B dyz 24
|
||
54 B fxxy 27
|
||
55 B fyyy 32
|
||
56 B fyzz 34
|
||
57 F py 41
|
||
58 F py 44
|
||
59 F py 47
|
||
60 F dyz 53
|
||
61 F dyz 59
|
||
62 F fxxy 62
|
||
63 F fyyy 67
|
||
64 F fyzz 69
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
65 B dxy 15
|
||
66 B dxy 21
|
||
67 B fxyz 30
|
||
68 F dxy 50
|
||
69 F dxy 56
|
||
70 F fxyz 65
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.31361872 0.79713923 2.65897025
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
|
||
HERMIT - Megabytes written: 8.677
|
||
|
||
Time used in TWOINT is 0.63 seconds
|
||
Total CPU time used in HERMIT: 0.67 seconds
|
||
Total wall time used in HERMIT: 0.17 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: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.385064 -7.707069 -1.740876 -0.798485 -0.388773
|
||
-0.164834
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.773900 -0.266000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.773900 -0.266000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:49:00 2019
|
||
Host name : nazare040.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 70 | 32 16 16 6
|
||
@ Number of basis functions 70 | 32 16 16 6
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.21 seconds
|
||
WALL time used in FORMSUP is 0.04 seconds
|
||
@ 1 -123.955328677 1.89D+00 -1.24D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.996803
|
||
@ MULPOP B 0.44; F -0.44;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -124.142198562 3.95D-01 -1.87D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.999262
|
||
@ MULPOP B 0.09; F -0.09;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -124.154152412 1.06D-01 -1.20D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.999309
|
||
@ MULPOP B 0.08; F -0.08;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -124.155426869 3.13D-02 -1.27D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.999969
|
||
@ MULPOP B 0.07; F -0.07;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -124.155509620 1.73D-02 -8.28D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.999521
|
||
@ MULPOP B 0.08; F -0.08;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -124.155524481 2.19D-03 -1.49D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.999712
|
||
@ MULPOP B 0.07; F -0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -124.155524984 2.49D-04 -5.03D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.999717
|
||
@ MULPOP B 0.07; F -0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -124.155524993 4.32D-05 -9.60D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.999716
|
||
@ MULPOP B 0.07; F -0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -124.155524994 5.25D-06 -3.24D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.999717
|
||
@ MULPOP B 0.07; F -0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -124.155524994 8.78D-07 -5.26D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -124.155524993528 8.78D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.39008826 -7.69697889 -1.72507312 -0.87389962 -0.39860318
|
||
0.16811526 0.22496856 0.52792178 0.54015557 0.75557354
|
||
0.82145741 1.01552549 1.17901906 1.76011364 1.89371284
|
||
2.03619613 2.06329822 2.40503349 2.58758665 3.11833695
|
||
3.28376228 3.62281561 4.70912964 6.05289974 7.22931226
|
||
|
||
2 B1 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790
|
||
1.18860588 1.91053507 1.94264587 2.19616460 2.45596795
|
||
3.28456707 4.34120245 7.30104993 7.55166330 9.06993343
|
||
9.56267441
|
||
|
||
3 B2 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790
|
||
1.18860588 1.91053507 1.94264587 2.19616460 2.45596795
|
||
3.28456707 4.34120245 7.30104993 7.55166330 9.06993343
|
||
9.56267441
|
||
|
||
4 A2 0.54015557 1.76011364 2.03619613 2.58758665 7.41710404
|
||
8.89897157
|
||
|
||
E(LUMO) : 0.09630310 au (symmetry 2)
|
||
- E(HOMO) : -0.39860318 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.49490628 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.381 0.076
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -124.155524993528
|
||
@ Nuclear repulsion: 19.565217391304
|
||
@ Electronic energy: -143.720742384833
|
||
|
||
@ Final gradient norm: 0.000000878319
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:49:00 2019
|
||
Host name : nazare040.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 B :s 0.0011 0.9987 -0.0283 0.0254 0.0030 0.0024 0.0383
|
||
2 B :s 0.0041 -0.0007 0.1963 -0.3918 0.7736 -0.0612 -0.2284
|
||
3 B :s -0.0000 0.0040 -0.0047 -0.0071 -0.0216 -0.6082 -0.8768
|
||
4 B :s -0.0020 -0.0047 -0.0604 0.1578 0.2125 2.9136 3.6232
|
||
5 B :pz -0.0005 0.0159 0.2487 -0.4116 -0.5675 0.3902 0.0017
|
||
6 B :pz 0.0040 -0.0089 -0.0777 0.1227 0.0546 -0.5458 0.8541
|
||
7 B :pz 0.0004 -0.0053 -0.0852 0.1625 0.1092 0.9654 -0.9702
|
||
8 B :dxx -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331
|
||
9 B :dyy -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331
|
||
10 B :dzz 0.0001 0.0023 0.0165 -0.0214 -0.0159 -0.0985 -0.0768
|
||
11 B :dxx 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855
|
||
12 B :dyy 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855
|
||
13 B :dzz 0.0010 0.0018 0.0053 -0.0107 -0.0278 -0.4294 -0.6595
|
||
14 B :fxxz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596
|
||
15 B :fyyz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596
|
||
16 B :fzzz -0.0001 0.0007 0.0053 -0.0064 -0.0012 0.0428 -0.0414
|
||
17 F :s 0.9946 0.0004 -0.0062 0.0014 -0.0044 -0.0206 0.0036
|
||
18 F :s -0.0183 0.0046 0.9245 0.2422 -0.1120 -0.2749 0.0843
|
||
19 F :s 0.0071 -0.0016 0.0032 -0.0020 -0.0001 0.0902 -0.0375
|
||
20 F :s -0.0047 -0.0024 -0.0978 0.1804 -0.0022 -0.7598 0.1420
|
||
21 F :pz -0.0022 -0.0051 -0.1190 0.8779 0.1942 -0.0492 -0.1215
|
||
22 F :pz 0.0010 0.0082 0.0022 -0.0158 -0.0034 0.0692 0.1099
|
||
23 F :pz 0.0024 0.0018 0.0392 -0.0801 -0.0052 -0.0756 0.0922
|
||
24 F :dxx 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043
|
||
25 F :dyy 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043
|
||
27 F :dxx 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240
|
||
28 F :dyy 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240
|
||
29 F :dzz 0.0029 -0.0015 0.0113 -0.0161 -0.0012 0.0753 -0.0446
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.1563 -0.0000 0.0826 0.4574 -0.1013 0.0601 0.0000
|
||
2 B :s -0.5817 0.0000 0.8653 2.5765 -0.7719 0.5417 0.0000
|
||
3 B :s 0.3268 0.0000 -1.8369 -0.2825 0.6973 0.0379 0.0000
|
||
4 B :s -1.0686 -0.0000 3.9847 -0.1367 -1.3823 0.3026 -0.0000
|
||
5 B :pz 0.0006 -0.0000 -0.0784 0.6249 1.9491 2.8146 -0.0000
|
||
6 B :pz 1.0142 0.0000 -3.0069 0.5366 -3.8584 -3.2696 0.0000
|
||
7 B :pz -0.8203 0.0000 0.2557 -0.8554 -0.4687 -0.0553 0.0000
|
||
8 B :dxx 0.0525 0.0249 -0.2507 -0.0227 0.0550 0.0554 -0.1165
|
||
9 B :dyy 0.0525 -0.0249 -0.2507 -0.0227 0.0550 0.0554 0.1165
|
||
10 B :dzz 0.0272 -0.0000 -0.3336 -0.0596 0.0513 -0.1815 0.0000
|
||
11 B :dxx 0.5470 -0.5111 -1.0836 -0.4758 0.6951 -0.1731 0.1147
|
||
12 B :dyy 0.5470 0.5111 -1.0836 -0.4758 0.6951 -0.1731 -0.1147
|
||
13 B :dzz -0.3596 0.0000 -2.3215 -0.3971 -0.2072 0.4217 0.0000
|
||
14 B :fxxz -0.0680 -0.0137 0.1177 0.0142 0.3022 0.2765 -0.3857
|
||
15 B :fyyz -0.0680 0.0137 0.1177 0.0142 0.3022 0.2765 0.3857
|
||
16 B :fzzz -0.1292 -0.0000 0.0327 -0.0074 0.2260 0.2243 -0.0000
|
||
17 F :s -0.0090 -0.0000 -0.0630 0.0192 0.0261 -0.0061 0.0000
|
||
18 F :s -0.1287 -0.0000 0.0763 -0.2785 0.1870 0.0064 0.0000
|
||
19 F :s -0.0609 0.0000 0.0496 -0.3122 0.2064 0.5063 0.0000
|
||
20 F :s 1.2529 -0.0000 3.2914 0.9391 0.1193 -3.0892 -0.0000
|
||
21 F :pz 0.3632 0.0000 0.0620 0.1909 -0.0397 0.5933 -0.0000
|
||
22 F :pz -0.0152 -0.0000 -0.0784 -0.4345 -1.2136 0.1542 -0.0000
|
||
23 F :pz -0.2134 -0.0000 -1.4073 1.1601 1.2807 -0.4443 0.0000
|
||
24 F :dxx -0.0048 -0.0030 0.0120 -0.0361 0.0119 0.0447 -0.0026
|
||
25 F :dyy -0.0048 0.0030 0.0120 -0.0361 0.0119 0.0447 0.0026
|
||
26 F :dzz -0.0034 0.0000 0.0067 -0.0205 0.0192 0.0421 -0.0000
|
||
27 F :dxx -0.0471 -0.0095 -0.0050 -0.2299 0.1395 0.3261 -0.1959
|
||
28 F :dyy -0.0471 0.0095 -0.0050 -0.2299 0.1395 0.3261 0.1959
|
||
29 F :dzz -0.0528 0.0000 0.1066 -0.2084 0.2388 0.5330 0.0000
|
||
30 F :fxxz -0.0054 0.0004 0.0085 0.0291 0.0856 0.0020 0.0002
|
||
31 F :fyyz -0.0054 -0.0004 0.0085 0.0291 0.0856 0.0020 -0.0002
|
||
32 F :fzzz 0.0013 0.0000 -0.0044 0.0305 0.0728 -0.0163 -0.0000
|
||
|
||
Orbital 15
|
||
1 B :s 0.1926
|
||
2 B :s 0.2633
|
||
3 B :s -3.2978
|
||
4 B :s 2.8868
|
||
5 B :pz 2.6361
|
||
6 B :pz -8.3793
|
||
7 B :pz -0.8371
|
||
8 B :dxx -0.4046
|
||
9 B :dyy -0.4046
|
||
10 B :dzz -0.7004
|
||
11 B :dxx -1.0314
|
||
12 B :dyy -1.0314
|
||
13 B :dzz -2.6784
|
||
14 B :fxxz 0.1891
|
||
15 B :fyyz 0.1891
|
||
16 B :fzzz 0.1483
|
||
17 F :s -0.3953
|
||
18 F :s -1.6586
|
||
19 F :s -0.9652
|
||
20 F :s 12.8247
|
||
21 F :pz 0.1702
|
||
22 F :pz -0.3049
|
||
23 F :pz -3.4692
|
||
24 F :dxx -0.0429
|
||
25 F :dyy -0.0429
|
||
26 F :dzz -0.0667
|
||
27 F :dxx -0.7932
|
||
28 F :dyy -0.7932
|
||
29 F :dzz -0.6719
|
||
30 F :fxxz 0.0362
|
||
31 F :fyyz 0.0362
|
||
32 F :fzzz 0.0115
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :px -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000
|
||
2 B :px 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000
|
||
3 B :px 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000
|
||
4 B :dxz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000
|
||
5 B :dxz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000
|
||
6 B :fxxx -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041
|
||
7 B :fxyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122
|
||
8 B :fxzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000
|
||
9 F :px -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000
|
||
10 F :px -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000
|
||
11 F :px 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000
|
||
12 F :dxz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000
|
||
13 F :dxz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000
|
||
14 F :fxxx 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014
|
||
15 F :fxyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043
|
||
16 F :fxzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :px 0.3428 -0.4343 -0.3103 -0.2899
|
||
2 B :px -0.2930 0.4848 5.5898 0.0969
|
||
3 B :px 0.0026 0.2317 -0.6057 -0.0959
|
||
4 B :dxz -0.9315 -0.3645 -0.0162 -0.7929
|
||
5 B :dxz 0.7756 0.6889 0.1968 -0.5462
|
||
6 B :fxxx 0.0696 -0.1509 -0.8718 0.0130
|
||
7 B :fxyy 0.0696 -0.1509 -0.8718 0.0130
|
||
8 B :fxzz -0.0172 0.7616 -0.7389 -0.6802
|
||
9 F :px 0.3415 0.0386 0.0718 1.0669
|
||
10 F :px 0.1013 -0.6387 0.0171 -1.3665
|
||
11 F :px -0.7152 -0.5776 -0.3525 1.0239
|
||
12 F :dxz 0.0151 -0.0298 0.0018 0.0056
|
||
13 F :dxz 0.3784 0.0099 0.0567 -1.3614
|
||
14 F :fxxx -0.0026 0.0421 0.0019 0.1091
|
||
15 F :fxyy -0.0026 0.0421 0.0019 0.1091
|
||
16 F :fxzz 0.0013 0.0150 0.0046 0.1107
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :py -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000
|
||
2 B :py 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000
|
||
3 B :py 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000
|
||
4 B :dyz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000
|
||
5 B :dyz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000
|
||
6 B :fxxy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122
|
||
7 B :fyyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041
|
||
8 B :fyzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000
|
||
9 F :py -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000
|
||
10 F :py -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000
|
||
11 F :py 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000
|
||
12 F :dyz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000
|
||
13 F :dyz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000
|
||
14 F :fxxy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043
|
||
15 F :fyyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014
|
||
16 F :fyzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :py 0.3428 -0.4343 -0.3103 -0.2899
|
||
2 B :py -0.2930 0.4848 5.5898 0.0969
|
||
3 B :py 0.0026 0.2317 -0.6057 -0.0959
|
||
4 B :dyz -0.9315 -0.3645 -0.0162 -0.7929
|
||
5 B :dyz 0.7756 0.6889 0.1968 -0.5462
|
||
6 B :fxxy 0.0696 -0.1509 -0.8718 0.0130
|
||
7 B :fyyy 0.0696 -0.1509 -0.8718 0.0130
|
||
8 B :fyzz -0.0172 0.7616 -0.7389 -0.6802
|
||
9 F :py 0.3415 0.0386 0.0718 1.0669
|
||
10 F :py 0.1013 -0.6387 0.0171 -1.3665
|
||
11 F :py -0.7152 -0.5776 -0.3525 1.0239
|
||
12 F :dyz 0.0151 -0.0298 0.0018 0.0056
|
||
13 F :dyz 0.3784 0.0099 0.0567 -1.3614
|
||
14 F :fxxy -0.0026 0.0421 0.0019 0.1091
|
||
15 F :fyyy -0.0026 0.0421 0.0019 0.1091
|
||
16 F :fyzz 0.0013 0.0150 0.0046 0.1107
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :dxy 0.0497 -0.2330 1.1625 -0.1677 0.0981 0.0346
|
||
2 B :dxy -1.0221 0.2295 -0.5972 -0.1015 -0.0105 0.0666
|
||
3 B :fxyz -0.0273 -0.7714 -0.2387 -0.6992 0.1664 0.1452
|
||
4 F :dxy -0.0061 -0.0052 -0.0018 -0.0069 -0.1114 1.1661
|
||
5 F :dxy -0.0189 -0.3918 0.0182 1.0155 -0.0167 -0.6559
|
||
6 F :fxyz 0.0009 0.0004 -0.0124 0.0063 1.0096 0.1216
|
||
|
||
Total CPU time used in SIRIUS : 0.43 seconds
|
||
Total wall time used in SIRIUS : 0.09 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:49:00 2019
|
||
Host name : nazare040.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 -26.3901
|
||
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6970
|
||
In total frozen-core per symmetry-class: 2 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 : 111
|
||
Number of t2 amplitudes : 13554
|
||
Total number of amplitudes in ccsd : 13665
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.4783591460592476
|
||
Iter. 1: Coupled cluster CC2 energy : -124.4781474597171496
|
||
Iter. 2: Coupled cluster CC2 energy : -124.4820234393640845
|
||
Iter. 3: Coupled cluster CC2 energy : -124.4832805223333168
|
||
Iter. 4: Coupled cluster CC2 energy : -124.4831799108733463
|
||
Iter. 5: Coupled cluster CC2 energy : -124.4831794292254017
|
||
Iter. 6: Coupled cluster CC2 energy : -124.4831883915625781
|
||
Iter. 7: Coupled cluster CC2 energy : -124.4831889118782016
|
||
Iter. 8: Coupled cluster CC2 energy : -124.4831887525020164
|
||
Iter. 9: Coupled cluster CC2 energy : -124.4831887642237547
|
||
Iter. 10: Coupled cluster CC2 energy : -124.4831887877595449
|
||
Iter. 11: Coupled cluster CC2 energy : -124.4831887903504821
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.483188790350
|
||
Final 2-norm of the CC vector function: 1.97747391D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1555249935
|
||
|
||
Total MP2 energy: -124.4783591461
|
||
|
||
Total CC2 energy: -124.4831887904
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13665
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3508065626 9.5459321592
|
||
2 0.4117372499 11.2039404998
|
||
3 0.4695031384 12.7758302868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.132382227716377
|
||
@@ 1 2 -124.071451540477653
|
||
@@ 1 3 -124.013685651950283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5459 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2952 %
|
||
|
||
Double Excitation Contribution : 2.7048 %
|
||
|
||
||T1||/||T2|| : 5.9976
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.952770 |
|
||
| 1 1 | 2 3 | 56 | | -0.204274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068280 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.056957 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.036675 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.043129 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.034564 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.034564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.197277
|
||
|
||
Printed all double excitations greater than 0.032893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5356 %
|
||
|
||
Double Excitation Contribution : 2.4644 %
|
||
|
||
||T1||/||T2|| : 6.2911
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.207048 |
|
||
| 1 1 | 2 3 | 56 | | 0.954459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.042189 |
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.077997 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.052892 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.052893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197520
|
||
|
||
Printed all double excitations greater than 0.031397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7885 %
|
||
|
||
Double Excitation Contribution : 5.2115 %
|
||
|
||
||T1||/||T2|| : 4.2648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.643721 |
|
||
| 2 2 | 2 1 | 83 | | 0.234184 |
|
||
| 3 3 | 1 1 | 97 | | -0.643722 |
|
||
| 3 3 | 2 1 | 98 | | -0.234192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.070473 |
|
||
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.055338 |
|
||
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.070472 |
|
||
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.055340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.194719
|
||
|
||
Printed all double excitations greater than 0.045657
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27219
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3118028967 8.4845884200
|
||
2 0.3583668271 9.7516574213
|
||
3 0.4411639345 12.0046813201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.171385893647653
|
||
@@ 1 2 -124.124821963213407
|
||
@@ 1 3 -124.042024855891853
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4846 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4308 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1395 % / 0.4297 %
|
||
|
||
||T1||/||T2|| : 13.2166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.955673 |
|
||
| 1 1 | 3 3 | 57 | | 0.264773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.027039 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.025468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.015089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0605 % / 0.2776 %
|
||
|
||
||T1||/||T2|| : 17.1696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.983102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.021754 |
|
||
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.013085 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.016635 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.012054 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.012053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.199662
|
||
|
||
|
||
Printed all double excitations greater than 0.011629
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0047 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7950 % / 0.8504 %
|
||
|
||
||T1||/||T2|| : 7.7315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.644672 |
|
||
| 2 2 | 2 1 | 83 | | 0.246186 |
|
||
| 3 3 | 1 1 | 97 | | 0.644732 |
|
||
| 3 3 | 2 1 | 98 | | 0.246191 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.050824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025654
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2457384332 6.6868829215
|
||
2 0.4340403159 11.8108377997
|
||
3 0.5726176436 15.5817187048
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.237450357130299
|
||
@@ 2 2 -124.049148474407843
|
||
@@ 2 3 -123.910571146771915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1892 %
|
||
|
||
Double Excitation Contribution : 2.8108 %
|
||
|
||
||T1||/||T2|| : 5.8802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.945983 |
|
||
| 2 1 | 2 3 | 32 | | 0.244844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.054656 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.062647 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045482 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.037418 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197169
|
||
|
||
Printed all double excitations greater than 0.033531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8678 %
|
||
|
||
Double Excitation Contribution : 3.1322 %
|
||
|
||
||T1||/||T2|| : 5.5612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.252838 |
|
||
| 2 1 | 2 3 | 32 | | 0.940275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061545 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.107383 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.038932 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.044135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196843
|
||
|
||
Printed all double excitations greater than 0.035396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9068 %
|
||
|
||
Double Excitation Contribution : 6.0932 %
|
||
|
||
||T1||/||T2|| : 3.9258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.233655 |
|
||
| 2 1 | 1 2 | 16 | | -0.880653 |
|
||
| 2 1 | 2 2 | 17 | | -0.294354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.089065 |
|
||
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.055141 |
|
||
| 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | -0.052138 |
|
||
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.079955 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.193811
|
||
|
||
Printed all double excitations greater than 0.049369
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1344138020 3.6575856094
|
||
2 0.4148895703 11.2897195018
|
||
3 0.5491760664 14.9438409405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.348774988348410
|
||
@@ 2 2 -124.068299220063068
|
||
@@ 2 3 -123.934012723994812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0634 % / 0.2321 %
|
||
|
||
||T1||/||T2|| : 18.3714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.904047 |
|
||
| 2 1 | 2 3 | 32 | | 0.417535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013828 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.014684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199704
|
||
|
||
|
||
Printed all double excitations greater than 0.010870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0905 % / 0.4312 %
|
||
|
||
||T1||/||T2|| : 13.8086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.413443 |
|
||
| 2 1 | 2 3 | 32 | | 0.900054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016485 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024393 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.025166 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.018860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6458 % / 1.4004 %
|
||
|
||
||T1||/||T2|| : 6.9189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.909496 |
|
||
| 2 1 | 2 2 | 17 | | -0.364270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.038845 |
|
||
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.036335 |
|
||
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2457384332 6.6868829215
|
||
2 0.4340403159 11.8108377997
|
||
3 0.5726176436 15.5817187048
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.237450357130299
|
||
@@ 3 2 -124.049148474407858
|
||
@@ 3 3 -123.910571146771915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1892 %
|
||
|
||
Double Excitation Contribution : 2.8108 %
|
||
|
||
||T1||/||T2|| : 5.8802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.945983 |
|
||
| 3 1 | 2 3 | 32 | | 0.244844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.054656 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.062647 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045482 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.037418 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045482 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197169
|
||
|
||
Printed all double excitations greater than 0.033531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8678 %
|
||
|
||
Double Excitation Contribution : 3.1322 %
|
||
|
||
||T1||/||T2|| : 5.5612
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.252838 |
|
||
| 3 1 | 2 3 | 32 | | 0.940275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061545 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.107383 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.038932 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.044135 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196843
|
||
|
||
Printed all double excitations greater than 0.035396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9068 %
|
||
|
||
Double Excitation Contribution : 6.0932 %
|
||
|
||
||T1||/||T2|| : 3.9258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.233655 |
|
||
| 3 1 | 1 2 | 16 | | -0.880653 |
|
||
| 3 1 | 2 2 | 17 | | -0.294354 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.079955 |
|
||
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.089065 |
|
||
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.055141 |
|
||
| 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | -0.052138 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
Printed all single excitations greater than 0.193811
|
||
|
||
Printed all double excitations greater than 0.049369
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1344138020 3.6575856094
|
||
2 0.4148895703 11.2897195018
|
||
3 0.5491760664 14.9438409405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.348774988348424
|
||
@@ 3 2 -124.068299220063068
|
||
@@ 3 3 -123.934012723994812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7046 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0634 % / 0.2321 %
|
||
|
||
||T1||/||T2|| : 18.3714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.904047 |
|
||
| 3 1 | 2 3 | 32 | | 0.417535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013828 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.014684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199704
|
||
|
||
|
||
Printed all double excitations greater than 0.010870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4783 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0905 % / 0.4312 %
|
||
|
||
||T1||/||T2|| : 13.8086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.413443 |
|
||
| 3 1 | 2 3 | 32 | | 0.900054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016485 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024393 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.025166 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.018860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.199478
|
||
|
||
|
||
Printed all double excitations greater than 0.014446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9438 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6458 % / 1.4004 %
|
||
|
||
||T1||/||T2|| : 6.9189
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.909496 |
|
||
| 3 1 | 2 2 | 17 | | -0.364270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040612 |
|
||
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.038845 |
|
||
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.036335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028609
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11460
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4689018614 12.7594687061
|
||
2 0.4695026843 12.7758179298
|
||
3 0.6267969689 17.0560131418
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.014286928995915
|
||
@@ 4 2 -124.013686106060263
|
||
@@ 4 3 -123.856391821472471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7595 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2890 %
|
||
|
||
Double Excitation Contribution : 5.7110 %
|
||
|
||
||T1||/||T2|| : 4.0633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.641369 |
|
||
| 2 3 | 2 1 | 35 | | -0.234126 |
|
||
| 3 2 | 1 1 | 19 | | 0.641369 |
|
||
| 3 2 | 2 1 | 20 | | 0.234126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.064119 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.064119 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.064119 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.064119 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.194205
|
||
|
||
Printed all double excitations greater than 0.047795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7094 %
|
||
|
||
Double Excitation Contribution : 6.2906 %
|
||
|
||
||T1||/||T2|| : 3.8596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.640049 |
|
||
| 2 3 | 2 1 | 35 | | 0.232845 |
|
||
| 3 2 | 1 1 | 19 | | 0.640049 |
|
||
| 3 2 | 2 1 | 20 | | 0.232845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073438 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.066698 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073438 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.066698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193607
|
||
|
||
Printed all double excitations greater than 0.050162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0560 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4577 %
|
||
|
||
Double Excitation Contribution : 6.5423 %
|
||
|
||
||T1||/||T2|| : 3.7796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 13 | | 0.964648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.193360 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.058772 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.058772 |
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060056 |
|
||
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.066424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.193347
|
||
|
||
Printed all double excitations greater than 0.051156
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22872
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 19
|
||
Start vector guessed from diagonal
|
||
... selected element no. 13
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4556962950 12.4001269653
|
||
2 0.4681227730 12.7382686337
|
||
3 0.6122226595 16.6594260107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.027492495386355
|
||
@@ 4 2 -124.015066017344552
|
||
@@ 4 3 -123.870966130813642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4862 % / 1.3137 %
|
||
|
||
||T1||/||T2|| : 7.3863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.648927 |
|
||
| 2 3 | 2 1 | 35 | | 0.241681 |
|
||
| 3 2 | 1 1 | 19 | | 0.648927 |
|
||
| 3 2 | 2 1 | 20 | | 0.241681 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.030691 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.027289 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.030691 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.027289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.198192
|
||
|
||
|
||
Printed all double excitations greater than 0.026832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9613 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5165 % / 1.5221 %
|
||
|
||
||T1||/||T2|| : 6.9319
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.654104 |
|
||
| 2 3 | 2 1 | 35 | | 0.237498 |
|
||
| 3 2 | 1 1 | 19 | | -0.654104 |
|
||
| 3 2 | 2 1 | 20 | | -0.237498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.036113 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029223 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036113 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.029223 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.197951
|
||
|
||
|
||
Printed all double excitations greater than 0.028557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6594 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5840 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0667 % / 0.3493 %
|
||
|
||
||T1||/||T2|| : 15.4715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 13 | | 0.993014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.021198 |
|
||
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.020135 |
|
||
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.019722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199584
|
||
|
||
|
||
Printed all double excitations greater than 0.012900
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 111
|
||
Number of t2 amplitudes : 13554
|
||
Total number of amplitudes in ccsd : 13665
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.4831887903504821
|
||
Iter. 1: Coupled cluster CCSD energy : -124.4814737403788172
|
||
Iter. 2: Coupled cluster CCSD energy : -124.4896394847010015
|
||
Iter. 3: Coupled cluster CCSD energy : -124.4908403851443381
|
||
Iter. 4: Coupled cluster CCSD energy : -124.4904566238425900
|
||
Iter. 5: Coupled cluster CCSD energy : -124.4905091884991037
|
||
Iter. 6: Coupled cluster CCSD energy : -124.4904854495775766
|
||
Iter. 7: Coupled cluster CCSD energy : -124.4904847000148607
|
||
Iter. 8: Coupled cluster CCSD energy : -124.4904847061198581
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.490484706120
|
||
Final 2-norm of the CC vector function: 2.15328970D-05
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1555249935
|
||
|
||
Total RSTAR energy: -124.4831887904
|
||
|
||
Total CCSD energy: -124.4904847061
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13665
|
||
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 0.3533607015 9.6154338137
|
||
2 0.4066311244 11.0649957575
|
||
3 0.4384487589 11.9307976344
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.137124004600437
|
||
@@ 1 2 -124.083853581728391
|
||
@@ 1 3 -124.052035947234074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6154 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3757 %
|
||
|
||
Double Excitation Contribution : 4.6243 %
|
||
|
||
||T1||/||T2|| : 4.5415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.944713 |
|
||
| 1 1 | 2 3 | 56 | | -0.201593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.085795 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.068895 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.077137 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.055202 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047574 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.195321
|
||
|
||
Printed all double excitations greater than 0.043008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7382 %
|
||
|
||
Double Excitation Contribution : 8.2618 %
|
||
|
||
||T1||/||T2|| : 3.3322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.203292 |
|
||
| 1 1 | 2 3 | 56 | | 0.921930 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063407 |
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.103693 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.137022 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.137022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.191560
|
||
|
||
Printed all double excitations greater than 0.057487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.9923 %
|
||
|
||
Double Excitation Contribution : 57.0077 %
|
||
|
||
||T1||/||T2|| : 0.8684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 58 | | 0.320176 |
|
||
| 2 2 | 1 1 | 82 | | 0.373521 |
|
||
| 2 2 | 2 1 | 83 | | 0.143911 |
|
||
| 3 3 | 1 1 | 97 | | -0.373521 |
|
||
| 3 3 | 2 1 | 98 | | -0.143911 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.374479 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.350058 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.374479 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.350058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.131137
|
||
|
||
Printed all double excitations greater than 0.151007
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27219
|
||
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 0.3170341787 8.6269388441
|
||
2 0.3647712870 9.9259316399
|
||
3 0.4439232028 12.0797648314
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.173450527426155
|
||
@@ 1 2 -124.125713419097053
|
||
@@ 1 3 -124.046561503307927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1638 % / 0.8125 %
|
||
|
||
||T1||/||T2|| : 10.0709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.955976 |
|
||
| 1 1 | 3 3 | 57 | | 0.259381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.035009 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.038033 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.021236 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.021236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199021
|
||
|
||
|
||
Printed all double excitations greater than 0.019762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0611 % / 0.6430 %
|
||
|
||
||T1||/||T2|| : 11.8756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.982165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032808 |
|
||
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026172 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022270 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.027315 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.027315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199295
|
||
|
||
|
||
Printed all double excitations greater than 0.016782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6968 % / 1.0765 %
|
||
|
||
||T1||/||T2|| : 7.4426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.640166 |
|
||
| 2 2 | 2 1 | 83 | | 0.252018 |
|
||
| 3 3 | 1 1 | 97 | | 0.640207 |
|
||
| 3 3 | 2 1 | 98 | | 0.252034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.038282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198219
|
||
|
||
|
||
Printed all double excitations greater than 0.026633
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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 0.2457116175 6.6861532294
|
||
2 0.4307810533 11.7221487505
|
||
3 0.5807478030 15.8029515973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.244773088593149
|
||
@@ 2 2 -124.059703652862865
|
||
@@ 2 3 -123.909736903090931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8452 %
|
||
|
||
Double Excitation Contribution : 5.1548 %
|
||
|
||
||T1||/||T2|| : 4.2895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.933229 |
|
||
| 2 1 | 2 3 | 32 | | 0.247321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086296 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103271 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062040 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.049705 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194777
|
||
|
||
Printed all double excitations greater than 0.045408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3787 %
|
||
|
||
Double Excitation Contribution : 8.6213 %
|
||
|
||
||T1||/||T2|| : 3.2556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.243235 |
|
||
| 2 1 | 2 3 | 32 | | 0.912522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077864 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.216526 |
|
||
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063266 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.073269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191184
|
||
|
||
Printed all double excitations greater than 0.058724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7397 %
|
||
|
||
Double Excitation Contribution : 12.2603 %
|
||
|
||
||T1||/||T2|| : 2.6751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.438621 |
|
||
| 2 1 | 1 2 | 16 | | -0.767430 |
|
||
| 2 1 | 2 2 | 17 | | -0.272211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.187507 |
|
||
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.080217 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.129710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.187339
|
||
|
||
Printed all double excitations greater than 0.070029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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 0.1403902964 3.8202142940
|
||
2 0.4182772465 11.3819028616
|
||
3 0.5583827519 15.1943675994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.350094409746404
|
||
@@ 2 2 -124.072207459589805
|
||
@@ 2 3 -123.932101954174072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0671 % / 0.4384 %
|
||
|
||
||T1||/||T2|| : 14.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.903231 |
|
||
| 2 1 | 2 3 | 32 | | 0.416904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024154 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019691 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199494
|
||
|
||
|
||
Printed all double excitations greater than 0.014220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.9488 %
|
||
|
||
||T1||/||T2|| : 9.6873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.410821 |
|
||
| 2 1 | 2 3 | 32 | | 0.898876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021914 |
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027122 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042552 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.038615 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.035750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5166 % / 1.6382 %
|
||
|
||
||T1||/||T2|| : 6.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.901360 |
|
||
| 2 1 | 2 2 | 17 | | -0.376263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
|
||
Printed all double excitations greater than 0.029358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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 0.2457116175 6.6861532294
|
||
2 0.4307810533 11.7221487505
|
||
3 0.5807478030 15.8029515973
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.244773088593149
|
||
@@ 3 2 -124.059703652862851
|
||
@@ 3 3 -123.909736903090931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8452 %
|
||
|
||
Double Excitation Contribution : 5.1548 %
|
||
|
||
||T1||/||T2|| : 4.2895
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.933229 |
|
||
| 3 1 | 2 3 | 32 | | 0.247321 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086296 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103271 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062040 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.049705 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.194777
|
||
|
||
Printed all double excitations greater than 0.045408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3787 %
|
||
|
||
Double Excitation Contribution : 8.6213 %
|
||
|
||
||T1||/||T2|| : 3.2556
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.243235 |
|
||
| 3 1 | 2 3 | 32 | | 0.912522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.077864 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.216526 |
|
||
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063266 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.073269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191184
|
||
|
||
Printed all double excitations greater than 0.058724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.7397 %
|
||
|
||
Double Excitation Contribution : 12.2603 %
|
||
|
||
||T1||/||T2|| : 2.6751
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.438621 |
|
||
| 3 1 | 1 2 | 16 | | -0.767430 |
|
||
| 3 1 | 2 2 | 17 | | -0.272211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.187507 |
|
||
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.080217 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.129710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9560
|
||
|
||
Printed all single excitations greater than 0.187339
|
||
|
||
Printed all double excitations greater than 0.070029
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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 0.1403902964 3.8202142940
|
||
2 0.4182772465 11.3819028616
|
||
3 0.5583827519 15.1943675994
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.350094409746404
|
||
@@ 3 2 -124.072207459589791
|
||
@@ 3 3 -123.932101954174072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0671 % / 0.4384 %
|
||
|
||
||T1||/||T2|| : 14.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.903231 |
|
||
| 3 1 | 2 3 | 32 | | 0.416904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024154 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019691 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.021718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199494
|
||
|
||
|
||
Printed all double excitations greater than 0.014220
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3819 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1056 % / 0.9488 %
|
||
|
||
||T1||/||T2|| : 9.6873
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.410821 |
|
||
| 3 1 | 2 3 | 32 | | 0.898876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021914 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027122 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042552 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.038615 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.035750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198943
|
||
|
||
|
||
Printed all double excitations greater than 0.020537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5166 % / 1.6382 %
|
||
|
||
||T1||/||T2|| : 6.7385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.901360 |
|
||
| 3 1 | 2 2 | 17 | | -0.376263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
|
||
Printed all double excitations greater than 0.029358
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11460
|
||
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 0.4384495376 11.9308188244
|
||
2 0.4752932300 12.9333866933
|
||
3 0.4915732461 13.3763884666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.052035168515815
|
||
@@ 4 2 -124.015191476142093
|
||
@@ 4 3 -123.998911460034407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 33.3734 %
|
||
|
||
Double Excitation Contribution : 66.6266 %
|
||
|
||
||T1||/||T2|| : 0.7077
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.329083 |
|
||
| 2 3 | 2 1 | 35 | | 0.126815 |
|
||
| 3 2 | 1 1 | 19 | | 0.329083 |
|
||
| 3 2 | 2 1 | 20 | | 0.126815 |
|
||
| 4 1 | 1 3 | 13 | | 0.282102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.659823 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.308410 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.308410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.115539
|
||
|
||
Printed all double excitations greater than 0.163250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9334 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8712 %
|
||
|
||
Double Excitation Contribution : 6.1288 %
|
||
|
||
||T1||/||T2|| : 3.9136
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.636237 |
|
||
| 2 3 | 2 1 | 35 | | -0.240376 |
|
||
| 3 2 | 1 1 | 19 | | 0.636237 |
|
||
| 3 2 | 2 1 | 20 | | 0.240376 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.053112 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.053112 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.053112 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.053112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
Printed all single excitations greater than 0.193774
|
||
|
||
Printed all double excitations greater than 0.049513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.3867 %
|
||
|
||
Double Excitation Contribution : 30.6133 %
|
||
|
||
||T1||/||T2|| : 1.5055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.525875 |
|
||
| 2 3 | 2 1 | 35 | | 0.196460 |
|
||
| 3 2 | 1 1 | 19 | | 0.525875 |
|
||
| 3 2 | 2 1 | 20 | | 0.196460 |
|
||
| 4 1 | 1 3 | 13 | | -0.232825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.421932 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.191508 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.191508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
Printed all single excitations greater than 0.166597
|
||
|
||
Printed all double excitations greater than 0.110659
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22872
|
||
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 0.4325122518 11.7692570601
|
||
2 0.4604425560 12.5292792992
|
||
3 0.4893046963 13.3146580857
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.057972454290095
|
||
@@ 4 2 -124.030042150071608
|
||
@@ 4 3 -124.001180009860008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 55.1708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7212 % / 44.1080 %
|
||
|
||
||T1||/||T2|| : 1.1094
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.487750 |
|
||
| 2 3 | 2 1 | 35 | | 0.186286 |
|
||
| 3 2 | 1 1 | 19 | | -0.487750 |
|
||
| 3 2 | 2 1 | 20 | | -0.186286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.532202 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.255960 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.255960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.148554
|
||
|
||
|
||
Printed all double excitations greater than 0.133909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4513 % / 1.4437 %
|
||
|
||
||T1||/||T2|| : 7.1952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.644739 |
|
||
| 2 3 | 2 1 | 35 | | 0.248308 |
|
||
| 3 2 | 1 1 | 19 | | 0.644739 |
|
||
| 3 2 | 2 1 | 20 | | 0.248308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.008000 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.008000 |
|
||
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | 0.006348 |
|
||
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.010572 |
|
||
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014451 |
|
||
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007436 |
|
||
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.008238 |
|
||
| 1 2 3 1 | 8 1 1 1 | 59 1 | (-) 59 | -0.005542 |
|
||
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005769 |
|
||
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.005904 |
|
||
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.015306 |
|
||
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008461 |
|
||
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.015306 |
|
||
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008461 |
|
||
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005769 |
|
||
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.005904 |
|
||
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | -0.006348 |
|
||
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007436 |
|
||
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.010572 |
|
||
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014451 |
|
||
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.008238 |
|
||
| 3 1 1 2 | 1 20 1 1 | 1 65 | (-) 4993 | -0.005542 |
|
||
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | 0.009154 |
|
||
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | -0.012485 |
|
||
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.005650 |
|
||
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.007448 |
|
||
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.010494 |
|
||
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.012732 |
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.025810 |
|
||
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.011733 |
|
||
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.015932 |
|
||
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011566 |
|
||
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.014142 |
|
||
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.005614 |
|
||
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011789 |
|
||
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009352 |
|
||
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006473 |
|
||
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | 0.005675 |
|
||
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008916 |
|
||
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.006033 |
|
||
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.005650 |
|
||
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.007448 |
|
||
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.010494 |
|
||
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.012732 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.020573 |
|
||
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.010176 |
|
||
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.012923 |
|
||
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012861 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.025810 |
|
||
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.011733 |
|
||
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.015932 |
|
||
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.006525 |
|
||
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008474 |
|
||
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006673 |
|
||
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006821 |
|
||
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.006033 |
|
||
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.017569 |
|
||
| 3 1 2 1 | 4 17 1 2 | 22 44 | (-) 8170 | 0.005789 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.020573 |
|
||
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.010176 |
|
||
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009625 |
|
||
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.012923 |
|
||
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.006525 |
|
||
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009782 |
|
||
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006040 |
|
||
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006057 |
|
||
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.005827 |
|
||
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008775 |
|
||
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.019490 |
|
||
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.019545 |
|
||
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.019863 |
|
||
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.014070 |
|
||
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010666 |
|
||
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.008566 |
|
||
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007498 |
|
||
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007812 |
|
||
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006002 |
|
||
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008252 |
|
||
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | 0.006047 |
|
||
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.005701 |
|
||
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.017569 |
|
||
| 3 1 2 1 | 4 25 1 3 | 22 79 | (-) 9850 | 0.005789 |
|
||
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009782 |
|
||
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006040 |
|
||
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006057 |
|
||
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006821 |
|
||
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.005827 |
|
||
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008775 |
|
||
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.019490 |
|
||
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.019545 |
|
||
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.019863 |
|
||
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.014070 |
|
||
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010666 |
|
||
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.008566 |
|
||
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007498 |
|
||
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007812 |
|
||
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006002 |
|
||
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008252 |
|
||
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | 0.006047 |
|
||
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.005701 |
|
||
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010638 |
|
||
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012861 |
|
||
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008474 |
|
||
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006673 |
|
||
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | 0.009154 |
|
||
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | -0.012485 |
|
||
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011566 |
|
||
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.014142 |
|
||
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.005614 |
|
||
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011789 |
|
||
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009352 |
|
||
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006473 |
|
||
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005675 |
|
||
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008916 |
|
||
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009625 |
|
||
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9843
|
||
|
||
|
||
Printed all single excitations greater than 0.198096
|
||
|
||
|
||
Printed all double excitations greater than 0.005506
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3147 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.2702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4608 % / 10.2689 %
|
||
|
||
||T1||/||T2|| : 2.8844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.620209 |
|
||
| 2 3 | 2 1 | 35 | | 0.233099 |
|
||
| 3 2 | 1 1 | 19 | | -0.620209 |
|
||
| 3 2 | 2 1 | 20 | | -0.233099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.240611 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.113141 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.113141 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.188966
|
||
|
||
|
||
Printed all double excitations greater than 0.065513
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 111
|
||
Number of t2 amplitudes : 13554
|
||
Total number of amplitudes in ccsd : 13665
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.4904847061198581
|
||
Iter. 1: Coupled cluster CC3 energy : -124.5019324385747836
|
||
Iter. 2: Coupled cluster CC3 energy : -124.5015706752461995
|
||
Iter. 3: Coupled cluster CC3 energy : -124.5020731686439035
|
||
Iter. 4: Coupled cluster CC3 energy : -124.5022107949167349
|
||
Iter. 5: Coupled cluster CC3 energy : -124.5021947628740122
|
||
Iter. 6: Coupled cluster CC3 energy : -124.5021937306833024
|
||
Iter. 7: Coupled cluster CC3 energy : -124.5021945739072322
|
||
Iter. 8: Coupled cluster CC3 energy : -124.5021942855992165
|
||
Iter. 9: Coupled cluster CC3 energy : -124.5021942899355736
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.502194289936
|
||
Final 2-norm of the CC vector function: 1.13158224D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -124.1555249935
|
||
|
||
Total RSTAR energy: -124.4904847061
|
||
|
||
Total CC3 energy: -124.5021942899
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 13665
|
||
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= 0.438449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3467887973 9.4366032028
|
||
2 0.4023755842 10.9491966178
|
||
3 0.4138979001 11.2627347830
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.155405492645002
|
||
@@ 1 2 -124.099818705755467
|
||
@@ 1 3 -124.088296389845965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3530 %
|
||
|
||
Double Excitation Contribution : 5.6470 %
|
||
|
||
||T1||/||T2|| : 4.0876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.941801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093859 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071293 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078845 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058238 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049233 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059571 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049233 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.194271
|
||
|
||
Printed all double excitations greater than 0.047527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9696 %
|
||
|
||
Double Excitation Contribution : 11.0304 %
|
||
|
||
||T1||/||T2|| : 2.8400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.912038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106451 |
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077657 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163584 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077657 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163584 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.188647
|
||
|
||
Printed all double excitations greater than 0.066424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.8101 %
|
||
|
||
Double Excitation Contribution : 73.1899 %
|
||
|
||
||T1||/||T2|| : 0.6052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 58 | | 0.316182 |
|
||
| 2 2 | 1 1 | 82 | | 0.265180 |
|
||
| 2 2 | 2 1 | 83 | | 0.104467 |
|
||
| 3 3 | 1 1 | 97 | | -0.265180 |
|
||
| 3 3 | 2 1 | 98 | | -0.104467 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.432171 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.396129 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.432171 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.396129 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.103557
|
||
|
||
Printed all double excitations greater than 0.171102
|
||
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= 0.413898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346898 9.439585
|
||
2 0.402437 10.950878
|
||
3 0.414133 11.269146
|
||
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= 0.414133
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346898 9.439563
|
||
2 0.402437 10.950866
|
||
3 0.414132 11.269097
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -124.088062589990386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3638 %
|
||
|
||
Double Excitation Contribution : 5.6362 %
|
||
|
||
||T1||/||T2|| : 4.0918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.941819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093768 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071249 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078838 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058208 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049119 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059454 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049119 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.194282
|
||
|
||
Printed all double excitations greater than 0.047481
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9840 %
|
||
|
||
Double Excitation Contribution : 11.0160 %
|
||
|
||
||T1||/||T2|| : 2.8421
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.912035 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106405 |
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077561 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163487 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077561 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.188663
|
||
|
||
Printed all double excitations greater than 0.066381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.8777 %
|
||
|
||
Double Excitation Contribution : 73.1223 %
|
||
|
||
||T1||/||T2|| : 0.6063
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 3 | 58 | | 0.316479 |
|
||
| 2 2 | 1 1 | 82 | | 0.265578 |
|
||
| 2 2 | 2 1 | 83 | | 0.104615 |
|
||
| 3 3 | 1 1 | 97 | | -0.265578 |
|
||
| 3 3 | 2 1 | 98 | | -0.104615 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.431904 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.396035 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.431904 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.396035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.103687
|
||
|
||
Printed all double excitations greater than 0.171023
|
||
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= 0.402437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346947 9.440899
|
||
2 0.402468 10.951702
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.099726618667759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3675 %
|
||
|
||
Double Excitation Contribution : 5.6325 %
|
||
|
||
||T1||/||T2|| : 4.0932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.941818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093740 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071234 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078837 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058199 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.049077 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059413 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.049077 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.194286
|
||
|
||
Printed all double excitations greater than 0.047466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0027 %
|
||
|
||
Double Excitation Contribution : 10.9973 %
|
||
|
||
||T1||/||T2|| : 2.8448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.912099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.106390 |
|
||
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.077383 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.163334 |
|
||
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.077383 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.163334 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
Printed all single excitations greater than 0.188682
|
||
|
||
Printed all double excitations greater than 0.066324
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.346947
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347181 9.447285
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347181
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347181 9.447264
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.155013710024861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3927 %
|
||
|
||
Double Excitation Contribution : 5.6073 %
|
||
|
||
||T1||/||T2|| : 4.1029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.941912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.093575 |
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.071183 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.078818 |
|
||
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.058155 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.048759 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.059112 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.048759 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.059112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9604
|
||
|
||
Printed all single excitations greater than 0.194312
|
||
|
||
Printed all double excitations greater than 0.047359
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 27219
|
||
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= 0.443923
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3111054904 8.4656110294
|
||
2 0.3630583487 9.8793202165
|
||
3 0.4421324840 12.0310368927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -124.191088799525716
|
||
@@ 1 2 -124.139135941256740
|
||
@@ 1 3 -124.060061805978151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.0070 %
|
||
|
||
||T1||/||T2|| : 8.9817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956882 |
|
||
| 1 1 | 3 3 | 57 | | 0.252504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036711 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039558 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022526 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026518 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022526 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 10.9141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.982240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034531 |
|
||
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022982 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029511 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199166
|
||
|
||
|
||
Printed all double excitations greater than 0.018249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3649 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1634 % / 1.4717 %
|
||
|
||
||T1||/||T2|| : 6.0786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.636167 |
|
||
| 2 2 | 2 1 | 83 | | 0.254011 |
|
||
| 3 3 | 1 1 | 97 | | 0.636199 |
|
||
| 3 3 | 2 1 | 98 | | 0.254024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.197347
|
||
|
||
|
||
Printed all double excitations greater than 0.032466
|
||
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= 0.442132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311110 8.465746
|
||
2 0.363060 9.879369
|
||
3 0.442125 12.030840
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -124.060069036943744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4657 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7756 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2174 % / 1.0070 %
|
||
|
||
||T1||/||T2|| : 8.9817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956882 |
|
||
| 1 1 | 3 3 | 57 | | 0.252504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036710 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039558 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022526 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026518 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022526 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198772
|
||
|
||
|
||
Printed all double excitations greater than 0.022131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1675 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 0.7517 %
|
||
|
||
||T1||/||T2|| : 10.9140
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.982239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034531 |
|
||
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022982 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029511 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199166
|
||
|
||
|
||
Printed all double excitations greater than 0.018249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3649 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1634 % / 1.4717 %
|
||
|
||
||T1||/||T2|| : 6.0786
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 82 | | 0.636167 |
|
||
| 2 2 | 2 1 | 83 | | 0.254011 |
|
||
| 3 3 | 1 1 | 97 | | 0.636199 |
|
||
| 3 3 | 2 1 | 98 | | 0.254024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.056789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
|
||
Printed all single excitations greater than 0.197347
|
||
|
||
|
||
Printed all double excitations greater than 0.032466
|
||
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= 0.363060
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311426 8.474339
|
||
2 0.363187 9.882823
|
||
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= 0.363187
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311426 8.474330
|
||
2 0.363187 9.882820
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -124.139007331419080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7842 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2154 % / 1.0004 %
|
||
|
||
||T1||/||T2|| : 9.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956876 |
|
||
| 1 1 | 3 3 | 57 | | 0.252672 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036632 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039521 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022345 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026345 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022345 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.198780
|
||
|
||
|
||
Printed all double excitations greater than 0.022053
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8828 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1712 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0802 % / 0.7486 %
|
||
|
||
||T1||/||T2|| : 10.9388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.982239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034485 |
|
||
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | -0.026531 |
|
||
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.022961 |
|
||
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.029464 |
|
||
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.029464 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.199169
|
||
|
||
|
||
Printed all double excitations greater than 0.018208
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311426
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311618 8.479556
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.311618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.311617 8.479543
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -124.190576803680699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4795 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7895 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2143 % / 0.9962 %
|
||
|
||
||T1||/||T2|| : 9.0337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.956845 |
|
||
| 1 1 | 3 3 | 57 | | 0.252876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.036601 |
|
||
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.039501 |
|
||
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.022217 |
|
||
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.026232 |
|
||
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.022217 |
|
||
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.026232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.022005
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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= 0.580748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2429103030 6.6099255839
|
||
2 0.4268988260 11.6165079738
|
||
3 0.5684592349 15.4685626483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.259283986919542
|
||
@@ 2 2 -124.075295463907167
|
||
@@ 2 3 -123.933735055045744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1177 %
|
||
|
||
Double Excitation Contribution : 5.8823 %
|
||
|
||
||T1||/||T2|| : 4.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.932105 |
|
||
| 2 1 | 2 3 | 32 | | 0.238089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094982 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108235 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063446 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050751 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7158 %
|
||
|
||
Double Excitation Contribution : 10.2842 %
|
||
|
||
||T1||/||T2|| : 2.9536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.231310 |
|
||
| 2 1 | 2 3 | 32 | | 0.906424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086736 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236873 |
|
||
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065771 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064610 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.189437
|
||
|
||
Printed all double excitations greater than 0.064138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.7914 %
|
||
|
||
Double Excitation Contribution : 28.2086 %
|
||
|
||
||T1||/||T2|| : 1.5953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.325731 |
|
||
| 2 1 | 1 2 | 16 | | -0.718436 |
|
||
| 2 1 | 2 2 | 17 | | -0.266647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.320431 |
|
||
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146877 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.212848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9289
|
||
|
||
Printed all single excitations greater than 0.169460
|
||
|
||
Printed all double excitations greater than 0.106224
|
||
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= 0.568459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242946 6.610885
|
||
2 0.426934 11.617453
|
||
3 0.568551 15.471046
|
||
|
||
Converged root to diff. -0.000091 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.933643788510338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1213 %
|
||
|
||
Double Excitation Contribution : 5.8787 %
|
||
|
||
||T1||/||T2|| : 4.0013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.932109 |
|
||
| 2 1 | 2 3 | 32 | | 0.238135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094925 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108219 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063442 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050744 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194032
|
||
|
||
Printed all double excitations greater than 0.048492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7218 %
|
||
|
||
Double Excitation Contribution : 10.2782 %
|
||
|
||
||T1||/||T2|| : 2.9545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.231379 |
|
||
| 2 1 | 2 3 | 32 | | 0.906439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086663 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236823 |
|
||
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065764 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064611 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.189443
|
||
|
||
Printed all double excitations greater than 0.064119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.8862 %
|
||
|
||
Double Excitation Contribution : 28.1138 %
|
||
|
||
||T1||/||T2|| : 1.5991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 46 | | -0.326063 |
|
||
| 2 1 | 1 2 | 16 | | -0.718895 |
|
||
| 2 1 | 2 2 | 17 | | -0.266785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.319907 |
|
||
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.146335 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.212548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.169571
|
||
|
||
Printed all double excitations greater than 0.106045
|
||
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= 0.426934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243327 6.621265
|
||
2 0.427307 11.627622
|
||
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= 0.427307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243326 6.621242
|
||
2 0.427306 11.627600
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -124.074887837220857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1614 %
|
||
|
||
Double Excitation Contribution : 5.8386 %
|
||
|
||
||T1||/||T2|| : 4.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.932164 |
|
||
| 2 1 | 2 3 | 32 | | 0.238678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094479 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108034 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063359 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050679 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194074
|
||
|
||
Printed all double excitations greater than 0.048326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8167 %
|
||
|
||
Double Excitation Contribution : 10.1833 %
|
||
|
||
||T1||/||T2|| : 2.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.232159 |
|
||
| 2 1 | 2 3 | 32 | | 0.906751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086091 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235774 |
|
||
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065676 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.064168 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.075802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.189543
|
||
|
||
Printed all double excitations greater than 0.063823
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243759 6.633031
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243759 6.633008
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.258435737629256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2072 %
|
||
|
||
Double Excitation Contribution : 5.7928 %
|
||
|
||
||T1||/||T2|| : 4.0327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.932244 |
|
||
| 2 1 | 2 3 | 32 | | 0.239230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093960 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.107828 |
|
||
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063271 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.050551 |
|
||
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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= 0.558383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1402053514 3.8151816843
|
||
2 0.4146599129 11.2834702055
|
||
3 0.5499166268 14.9639926142
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.361988938571699
|
||
@@ 2 2 -124.087534377068607
|
||
@@ 2 3 -123.952277663176602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0830 % / 0.5248 %
|
||
|
||
||T1||/||T2|| : 12.7881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.905621 |
|
||
| 2 1 | 2 3 | 32 | | 0.410841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027078 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020247 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199391
|
||
|
||
|
||
Printed all double excitations greater than 0.015592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
|
||
|
||
||T1||/||T2|| : 8.7608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.402511 |
|
||
| 2 1 | 2 3 | 32 | | 0.901605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035823 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045770 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039318 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
|
||
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8251 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4835 % / 4.6914 %
|
||
|
||
||T1||/||T2|| : 3.8980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.881881 |
|
||
| 2 1 | 2 2 | 17 | | -0.373037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.069670 |
|
||
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084844 |
|
||
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.100507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.193727
|
||
|
||
|
||
Printed all double excitations greater than 0.049699
|
||
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= 0.549917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140217 3.815492
|
||
2 0.414675 11.283878
|
||
3 0.549971 14.965472
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.952223297722639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0829 % / 0.5247 %
|
||
|
||
||T1||/||T2|| : 12.7896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.905613 |
|
||
| 2 1 | 2 3 | 32 | | 0.410860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027079 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020244 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199391
|
||
|
||
|
||
Printed all double excitations greater than 0.015590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
|
||
|
||
||T1||/||T2|| : 8.7611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.402545 |
|
||
| 2 1 | 2 3 | 32 | | 0.901590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035822 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045771 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039321 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
|
||
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.022924 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8812 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4689 % / 4.6499 %
|
||
|
||
||T1||/||T2|| : 3.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 16 | | -0.882150 |
|
||
| 2 1 | 2 2 | 17 | | -0.373139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.068968 |
|
||
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.084193 |
|
||
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.099682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.193785
|
||
|
||
|
||
Printed all double excitations greater than 0.049472
|
||
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= 0.414675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140424 3.821119
|
||
2 0.415046 11.293977
|
||
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= 0.415046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140423 3.821109
|
||
2 0.415045 11.293962
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -124.087148813626484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0822 % / 0.5207 %
|
||
|
||
||T1||/||T2|| : 12.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.905471 |
|
||
| 2 1 | 2 3 | 32 | | 0.411210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026967 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020208 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 1.1284 %
|
||
|
||
||T1||/||T2|| : 8.8112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.403172 |
|
||
| 2 1 | 2 3 | 32 | | 0.901378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.035300 |
|
||
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045648 |
|
||
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039293 |
|
||
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.036738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022554
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140778 3.830777
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140778 3.830769
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.361416106229100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0809 % / 0.5134 %
|
||
|
||
||T1||/||T2|| : 12.9326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.905240 |
|
||
| 2 1 | 2 3 | 32 | | 0.411785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026768 |
|
||
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020150 |
|
||
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199405
|
||
|
||
|
||
Printed all double excitations greater than 0.015419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 12480
|
||
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= 0.580748
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2429103030 6.6099255839
|
||
2 0.4268988260 11.6165079738
|
||
3 0.5684592349 15.4685626483
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.259283986919542
|
||
@@ 3 2 -124.075295463907153
|
||
@@ 3 3 -123.933735055045744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1177 %
|
||
|
||
Double Excitation Contribution : 5.8823 %
|
||
|
||
||T1||/||T2|| : 4.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.932105 |
|
||
| 3 1 | 2 3 | 32 | | 0.238089 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094982 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108235 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063446 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050751 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7158 %
|
||
|
||
Double Excitation Contribution : 10.2842 %
|
||
|
||
||T1||/||T2|| : 2.9536
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.231310 |
|
||
| 3 1 | 2 3 | 32 | | 0.906424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086736 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236873 |
|
||
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065771 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064610 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.189437
|
||
|
||
Printed all double excitations greater than 0.064138
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.7914 %
|
||
|
||
Double Excitation Contribution : 28.2086 %
|
||
|
||
||T1||/||T2|| : 1.5953
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.325731 |
|
||
| 3 1 | 1 2 | 16 | | -0.718436 |
|
||
| 3 1 | 2 2 | 17 | | -0.266647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.320431 |
|
||
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146877 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.212848 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9289
|
||
|
||
Printed all single excitations greater than 0.169460
|
||
|
||
Printed all double excitations greater than 0.106224
|
||
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= 0.568459
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.242946 6.610885
|
||
2 0.426934 11.617453
|
||
3 0.568551 15.471046
|
||
|
||
Converged root to diff. -0.000091 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.933643788510324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1213 %
|
||
|
||
Double Excitation Contribution : 5.8787 %
|
||
|
||
||T1||/||T2|| : 4.0013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.932109 |
|
||
| 3 1 | 2 3 | 32 | | 0.238135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094925 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108219 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063442 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050744 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.194032
|
||
|
||
Printed all double excitations greater than 0.048492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6175 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7218 %
|
||
|
||
Double Excitation Contribution : 10.2782 %
|
||
|
||
||T1||/||T2|| : 2.9545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.231379 |
|
||
| 3 1 | 2 3 | 32 | | 0.906439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086663 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.236823 |
|
||
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065764 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064611 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.189443
|
||
|
||
Printed all double excitations greater than 0.064119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4710 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.8862 %
|
||
|
||
Double Excitation Contribution : 28.1138 %
|
||
|
||
||T1||/||T2|| : 1.5991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 52 | | -0.326063 |
|
||
| 3 1 | 1 2 | 16 | | -0.718895 |
|
||
| 3 1 | 2 2 | 17 | | -0.266785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.319907 |
|
||
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.146335 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.212548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.169571
|
||
|
||
Printed all double excitations greater than 0.106045
|
||
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= 0.426934
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243327 6.621265
|
||
2 0.427307 11.627622
|
||
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= 0.427307
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243326 6.621242
|
||
2 0.427306 11.627600
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -124.074887837220842
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1614 %
|
||
|
||
Double Excitation Contribution : 5.8386 %
|
||
|
||
||T1||/||T2|| : 4.0159
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.932164 |
|
||
| 3 1 | 2 3 | 32 | | 0.238678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094479 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.108034 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063359 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050679 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063359 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.194074
|
||
|
||
Printed all double excitations greater than 0.048326
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8167 %
|
||
|
||
Double Excitation Contribution : 10.1833 %
|
||
|
||
||T1||/||T2|| : 2.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.232159 |
|
||
| 3 1 | 2 3 | 32 | | 0.906751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086091 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.235774 |
|
||
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065676 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.064168 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.075802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.189543
|
||
|
||
Printed all double excitations greater than 0.063823
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243759 6.633031
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.243759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.243759 6.633008
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.258435737629270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2072 %
|
||
|
||
Double Excitation Contribution : 5.7928 %
|
||
|
||
||T1||/||T2|| : 4.0327
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.932244 |
|
||
| 3 1 | 2 3 | 32 | | 0.239230 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093960 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.107828 |
|
||
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063271 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.050551 |
|
||
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.063271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194121
|
||
|
||
Printed all double excitations greater than 0.048136
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24882
|
||
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= 0.558383
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1402053514 3.8151816843
|
||
2 0.4146599129 11.2834702055
|
||
3 0.5499166268 14.9639926142
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.361988938571699
|
||
@@ 3 2 -124.087534377068593
|
||
@@ 3 3 -123.952277663176602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3922 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0830 % / 0.5248 %
|
||
|
||
||T1||/||T2|| : 12.7881
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.905621 |
|
||
| 3 1 | 2 3 | 32 | | 0.410841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027078 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020247 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199391
|
||
|
||
|
||
Printed all double excitations greater than 0.015592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2835 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
|
||
|
||
||T1||/||T2|| : 8.7608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.402511 |
|
||
| 3 1 | 2 3 | 32 | | 0.901605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022930 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035823 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045770 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039318 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8251 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4835 % / 4.6914 %
|
||
|
||
||T1||/||T2|| : 3.8980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.881881 |
|
||
| 3 1 | 2 2 | 17 | | -0.373037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084844 |
|
||
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.069670 |
|
||
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.100507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
|
||
Printed all single excitations greater than 0.193727
|
||
|
||
|
||
Printed all double excitations greater than 0.049699
|
||
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= 0.549917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140217 3.815492
|
||
2 0.414675 11.283878
|
||
3 0.549971 14.965472
|
||
|
||
Converged root to diff. -0.000054 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.952223297722639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3924 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0829 % / 0.5247 %
|
||
|
||
||T1||/||T2|| : 12.7896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.905613 |
|
||
| 3 1 | 2 3 | 32 | | 0.410860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027079 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020244 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199391
|
||
|
||
|
||
Printed all double excitations greater than 0.015590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2839 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7139 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1460 % / 1.1401 %
|
||
|
||
||T1||/||T2|| : 8.7611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.402545 |
|
||
| 3 1 | 2 3 | 32 | | 0.901590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.022924 |
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035822 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045771 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039321 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9908
|
||
|
||
|
||
Printed all single excitations greater than 0.198710
|
||
|
||
|
||
Printed all double excitations greater than 0.022681
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8812 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4689 % / 4.6499 %
|
||
|
||
||T1||/||T2|| : 3.9170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 16 | | -0.882150 |
|
||
| 3 1 | 2 2 | 17 | | -0.373139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.084193 |
|
||
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.068968 |
|
||
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.099682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.193785
|
||
|
||
|
||
Printed all double excitations greater than 0.049472
|
||
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= 0.414675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140424 3.821119
|
||
2 0.415046 11.293977
|
||
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= 0.415046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140423 3.821109
|
||
2 0.415045 11.293962
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -124.087148813626470
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0822 % / 0.5207 %
|
||
|
||
||T1||/||T2|| : 12.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.905471 |
|
||
| 3 1 | 2 3 | 32 | | 0.411210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026967 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020208 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1433 % / 1.1284 %
|
||
|
||
||T1||/||T2|| : 8.8112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.403172 |
|
||
| 3 1 | 2 3 | 32 | | 0.901378 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.035300 |
|
||
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045648 |
|
||
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039293 |
|
||
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.036738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022554
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140778 3.830777
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140778 3.830769
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.361416106229100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4057 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0809 % / 0.5134 %
|
||
|
||
||T1||/||T2|| : 12.9326
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.905240 |
|
||
| 3 1 | 2 3 | 32 | | 0.411785 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026768 |
|
||
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.020150 |
|
||
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
|
||
Printed all single excitations greater than 0.199405
|
||
|
||
|
||
Printed all double excitations greater than 0.015419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 11460
|
||
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= 0.491573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4133701577 11.2483741815
|
||
2 0.4702225653 12.7954068898
|
||
3 0.4804558182 13.0738678639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.088824132257287
|
||
@@ 4 2 -124.031971724591671
|
||
@@ 4 3 -124.021738471773446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2484 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2298 %
|
||
|
||
Double Excitation Contribution : 80.7702 %
|
||
|
||
||T1||/||T2|| : 0.4879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.224271 |
|
||
| 2 3 | 2 1 | 35 | | 0.088380 |
|
||
| 3 2 | 1 1 | 19 | | 0.224271 |
|
||
| 3 2 | 2 1 | 20 | | 0.088380 |
|
||
| 4 1 | 1 3 | 13 | | 0.268332 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735939 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337054 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.087704
|
||
|
||
Printed all double excitations greater than 0.179744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7889 %
|
||
|
||
Double Excitation Contribution : 9.2111 %
|
||
|
||
||T1||/||T2|| : 3.1395
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.623709 |
|
||
| 2 3 | 2 1 | 35 | | -0.241897 |
|
||
| 3 2 | 1 1 | 19 | | 0.623709 |
|
||
| 3 2 | 2 1 | 20 | | 0.241897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073287 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073287 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073287 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.190566
|
||
|
||
Printed all double excitations greater than 0.060700
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3788 %
|
||
|
||
Double Excitation Contribution : 20.6212 %
|
||
|
||
||T1||/||T2|| : 1.9620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.576597 |
|
||
| 2 3 | 2 1 | 35 | | 0.222751 |
|
||
| 3 2 | 1 1 | 19 | | 0.576597 |
|
||
| 3 2 | 2 1 | 20 | | 0.222751 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.289861 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.127233 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.127233 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9384
|
||
|
||
Printed all single excitations greater than 0.178190
|
||
|
||
Printed all double excitations greater than 0.090821
|
||
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= 0.480456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413483 11.251446
|
||
2 0.470249 12.796123
|
||
3 0.480491 13.074827
|
||
|
||
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -124.021703240289639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2627 %
|
||
|
||
Double Excitation Contribution : 80.7373 %
|
||
|
||
||T1||/||T2|| : 0.4885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.224524 |
|
||
| 2 3 | 2 1 | 35 | | 0.088472 |
|
||
| 3 2 | 1 1 | 19 | | 0.224524 |
|
||
| 3 2 | 2 1 | 20 | | 0.088472 |
|
||
| 4 1 | 1 3 | 13 | | 0.268453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735770 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337011 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.087779
|
||
|
||
Printed all double excitations greater than 0.179708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8051 %
|
||
|
||
Double Excitation Contribution : 9.1949 %
|
||
|
||
||T1||/||T2|| : 3.1425
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.623769 |
|
||
| 2 3 | 2 1 | 35 | | -0.241906 |
|
||
| 3 2 | 1 1 | 19 | | 0.623769 |
|
||
| 3 2 | 2 1 | 20 | | 0.241906 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073167 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073167 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073167 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.190583
|
||
|
||
Printed all double excitations greater than 0.060646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.3681 %
|
||
|
||
Double Excitation Contribution : 20.6319 %
|
||
|
||
||T1||/||T2|| : 1.9613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.576539 |
|
||
| 2 3 | 2 1 | 35 | | 0.222729 |
|
||
| 3 2 | 1 1 | 19 | | 0.576539 |
|
||
| 3 2 | 2 1 | 20 | | 0.222729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.290211 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.127395 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.127395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9385
|
||
|
||
Printed all single excitations greater than 0.178178
|
||
|
||
Printed all double excitations greater than 0.090845
|
||
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= 0.470249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.413585 11.254232
|
||
2 0.470275 12.796821
|
||
|
||
Converged root to diff. -0.000026 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.031919762574574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.2809 %
|
||
|
||
Double Excitation Contribution : 80.7191 %
|
||
|
||
||T1||/||T2|| : 0.4887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.224626 |
|
||
| 2 3 | 2 1 | 35 | | 0.088505 |
|
||
| 3 2 | 1 1 | 19 | | 0.224626 |
|
||
| 3 2 | 2 1 | 20 | | 0.088505 |
|
||
| 4 1 | 1 3 | 13 | | 0.268597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.735665 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.337009 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.337009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.087820
|
||
|
||
Printed all double excitations greater than 0.179688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7968 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8209 %
|
||
|
||
Double Excitation Contribution : 9.1791 %
|
||
|
||
||T1||/||T2|| : 3.1455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | -0.623830 |
|
||
| 2 3 | 2 1 | 35 | | -0.241909 |
|
||
| 3 2 | 1 1 | 19 | | 0.623830 |
|
||
| 3 2 | 2 1 | 20 | | 0.241909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073061 |
|
||
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.073061 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.073061 |
|
||
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.073061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9575
|
||
|
||
Printed all single excitations greater than 0.190600
|
||
|
||
Printed all double excitations greater than 0.060594
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.413585
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414138 11.269263
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.414138
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.414133 11.269123
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.088061637751181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 19.4604 %
|
||
|
||
Double Excitation Contribution : 80.5396 %
|
||
|
||
||T1||/||T2|| : 0.4916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.226061 |
|
||
| 2 3 | 2 1 | 35 | | 0.089058 |
|
||
| 3 2 | 1 1 | 19 | | 0.226061 |
|
||
| 3 2 | 2 1 | 20 | | 0.089058 |
|
||
| 4 1 | 1 3 | 13 | | 0.269133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.734645 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.336829 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.336829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.088228
|
||
|
||
Printed all double excitations greater than 0.179488
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 22872
|
||
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= 0.489305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4020288059 10.9397603015
|
||
2 0.4571009729 12.4383501974
|
||
3 0.4776683707 12.9980175609
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -124.100165484011598
|
||
@@ 4 2 -124.045093316994567
|
||
@@ 4 3 -124.024525919205971
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.6079 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3195 % / 70.0726 %
|
||
|
||
||T1||/||T2|| : 0.6330
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.350684 |
|
||
| 2 3 | 2 1 | 35 | | 0.135825 |
|
||
| 3 2 | 1 1 | 19 | | -0.350684 |
|
||
| 3 2 | 2 1 | 20 | | -0.135825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.675351 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320965 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.106973
|
||
|
||
|
||
Printed all double excitations greater than 0.168988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4384 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1353 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6602 % / 2.2044 %
|
||
|
||
||T1||/||T2|| : 5.8231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.639718 |
|
||
| 2 3 | 2 1 | 35 | | 0.251203 |
|
||
| 3 2 | 1 1 | 19 | | 0.639718 |
|
||
| 3 2 | 2 1 | 20 | | 0.251203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036246 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.197115
|
||
|
||
|
||
Printed all double excitations greater than 0.033851
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9153 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6828 % / 5.4019 %
|
||
|
||
||T1||/||T2|| : 3.9287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.634248 |
|
||
| 2 3 | 2 1 | 35 | | 0.245041 |
|
||
| 3 2 | 1 1 | 19 | | -0.634248 |
|
||
| 3 2 | 2 1 | 20 | | -0.245041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.136841 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.063148 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.063148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.193820
|
||
|
||
|
||
Printed all double excitations greater than 0.049334
|
||
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= 0.477668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402167 10.943530
|
||
2 0.457121 12.438883
|
||
3 0.477706 12.999031
|
||
|
||
Converged root to diff. -0.000037 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -124.024488671364722
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.6810 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3169 % / 70.0021 %
|
||
|
||
||T1||/||T2|| : 0.6342
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.351126 |
|
||
| 2 3 | 2 1 | 35 | | 0.136011 |
|
||
| 3 2 | 1 1 | 19 | | -0.351126 |
|
||
| 3 2 | 2 1 | 20 | | -0.136011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674990 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320841 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
|
||
Printed all single excitations greater than 0.107109
|
||
|
||
|
||
Printed all double excitations greater than 0.168901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1400 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6593 % / 2.2007 %
|
||
|
||
||T1||/||T2|| : 5.8279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.639739 |
|
||
| 2 3 | 2 1 | 35 | | 0.251205 |
|
||
| 3 2 | 1 1 | 19 | | 0.639739 |
|
||
| 3 2 | 2 1 | 20 | | 0.251205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036187 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.197119
|
||
|
||
|
||
Printed all double excitations greater than 0.033823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6819 % / 5.4065 %
|
||
|
||
||T1||/||T2|| : 3.9274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.634241 |
|
||
| 2 3 | 2 1 | 35 | | 0.245030 |
|
||
| 3 2 | 1 1 | 19 | | -0.634241 |
|
||
| 3 2 | 2 1 | 20 | | -0.245030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.137057 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.063257 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.063257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.193816
|
||
|
||
|
||
Printed all double excitations greater than 0.049350
|
||
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= 0.457121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.402403 10.949937
|
||
2 0.457149 12.439656
|
||
|
||
Converged root to diff. -0.000028 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -124.045045338191613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9499 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.7792 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3102 % / 69.9107 %
|
||
|
||
||T1||/||T2|| : 0.6357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.351730 |
|
||
| 2 3 | 2 1 | 35 | | 0.136238 |
|
||
| 3 2 | 1 1 | 19 | | -0.351730 |
|
||
| 3 2 | 2 1 | 20 | | -0.136238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.674526 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320702 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
|
||
Printed all single excitations greater than 0.107292
|
||
|
||
|
||
Printed all double excitations greater than 0.168785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1503 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6574 % / 2.1923 %
|
||
|
||
||T1||/||T2|| : 5.8388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.639780 |
|
||
| 2 3 | 2 1 | 35 | | 0.251195 |
|
||
| 3 2 | 1 1 | 19 | | 0.639780 |
|
||
| 3 2 | 2 1 | 20 | | 0.251195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.036064 |
|
||
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.036064 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.197130
|
||
|
||
|
||
Printed all double excitations greater than 0.033762
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.402403
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403033 10.967097
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.403033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.403029 10.966972
|
||
|
||
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -124.099165488588014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.1418 %
|
||
|
||
Double Excitation Contribution (+/-): 1.2960 % / 69.5621 %
|
||
|
||
||T1||/||T2|| : 0.6413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 34 | | 0.353931 |
|
||
| 2 3 | 2 1 | 35 | | 0.137114 |
|
||
| 3 2 | 1 1 | 19 | | -0.353931 |
|
||
| 3 2 | 2 1 | 20 | | -0.137114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.672755 |
|
||
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.320054 |
|
||
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.320054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9724
|
||
|
||
|
||
Printed all single excitations greater than 0.107966
|
||
|
||
|
||
Printed all double excitations greater than 0.168355
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -124.1555249935
|
||
Total MP2 energy: -124.4783591461
|
||
Total CC2 energy: -124.4831887904
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3508066 | 9.54593 | 76993.140 | 97.30 |
|
||
| ^1A1 | 2 | 0.4117372 | 11.20394 | 90365.880 | 97.54 |
|
||
| ^1A1 | 3 | 0.4695031 | 12.77583 | 103044.027 | 94.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3118029 | 8.48459 | 68432.825 | 99.43 |
|
||
| ^3A1 | 2 | 0.3583668 | 9.75166 | 78652.427 | 99.66 |
|
||
| ^3A1 | 3 | 0.4411639 | 12.00468 | 96824.291 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2457384 | 6.68688 | 53933.352 | 97.19 |
|
||
| ^1B1 | 2 | 0.4340403 | 11.81084 | 95260.837 | 96.87 |
|
||
| ^1B1 | 3 | 0.5726176 | 15.58172 | 125675.045 | 93.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1344138 | 3.65759 | 29500.419 | 99.70 |
|
||
| ^3B1 | 2 | 0.4148896 | 11.28972 | 91057.735 | 99.48 |
|
||
| ^3B1 | 3 | 0.5491761 | 14.94384 | 120530.214 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2457384 | 6.68688 | 53933.352 | 97.19 |
|
||
| ^1B2 | 2 | 0.4340403 | 11.81084 | 95260.837 | 96.87 |
|
||
| ^1B2 | 3 | 0.5726176 | 15.58172 | 125675.045 | 93.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1344138 | 3.65759 | 29500.419 | 99.70 |
|
||
| ^3B2 | 2 | 0.4148896 | 11.28972 | 91057.735 | 99.48 |
|
||
| ^3B2 | 3 | 0.5491761 | 14.94384 | 120530.214 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4689019 | 12.75947 | 102912.062 | 94.29 |
|
||
| ^1A2 | 2 | 0.4695027 | 12.77582 | 103043.928 | 93.71 |
|
||
| ^1A2 | 3 | 0.6267970 | 17.05601 | 137566.032 | 93.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4556963 | 12.40013 | 100013.775 | 98.20 |
|
||
| ^3A2 | 2 | 0.4681228 | 12.73827 | 102741.072 | 97.96 |
|
||
| ^3A2 | 3 | 0.6122227 | 16.65943 | 134367.341 | 99.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1323822277
|
||
2 ^1A1 -124.0714515405
|
||
3 ^1A1 -124.0136856520
|
||
1 ^3A1 -124.1713858936
|
||
2 ^3A1 -124.1248219632
|
||
3 ^3A1 -124.0420248559
|
||
1 ^1B1 -124.2374503571
|
||
2 ^1B1 -124.0491484744
|
||
3 ^1B1 -123.9105711468
|
||
1 ^3B1 -124.3487749883
|
||
2 ^3B1 -124.0682992201
|
||
3 ^3B1 -123.9340127240
|
||
1 ^1B2 -124.2374503571
|
||
2 ^1B2 -124.0491484744
|
||
3 ^1B2 -123.9105711468
|
||
1 ^3B2 -124.3487749883
|
||
2 ^3B2 -124.0682992201
|
||
3 ^3B2 -123.9340127240
|
||
1 ^1A2 -124.0142869290
|
||
2 ^1A2 -124.0136861061
|
||
3 ^1A2 -123.8563918215
|
||
1 ^3A2 -124.0274924954
|
||
2 ^3A2 -124.0150660173
|
||
3 ^3A2 -123.8709661308
|
||
|
||
|
||
Total SCF energy: -124.1555249935
|
||
Total RSTAR energy: -124.4831887904
|
||
Total CCSD energy: -124.4904847061
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3533607 | 9.61543 | 77553.709 | 95.38 |
|
||
| ^1A1 | 2 | 0.4066311 | 11.06500 | 89245.215 | 91.74 |
|
||
| ^1A1 | 3 | 0.4384488 | 11.93080 | 96228.379 | 42.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3170342 | 8.62694 | 69580.959 | 99.02 |
|
||
| ^3A1 | 2 | 0.3647713 | 9.92593 | 80058.043 | 99.30 |
|
||
| ^3A1 | 3 | 0.4439232 | 12.07976 | 97429.880 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2457116 | 6.68615 | 53927.466 | 94.85 |
|
||
| ^1B1 | 2 | 0.4307811 | 11.72215 | 94545.512 | 91.38 |
|
||
| ^1B1 | 3 | 0.5807478 | 15.80295 | 127459.409 | 87.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1403903 | 3.82021 | 30812.108 | 99.49 |
|
||
| ^3B1 | 2 | 0.4182772 | 11.38190 | 91801.244 | 98.95 |
|
||
| ^3B1 | 3 | 0.5583828 | 15.19437 | 122550.848 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2457116 | 6.68615 | 53927.466 | 94.85 |
|
||
| ^1B2 | 2 | 0.4307811 | 11.72215 | 94545.512 | 91.38 |
|
||
| ^1B2 | 3 | 0.5807478 | 15.80295 | 127459.409 | 87.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1403903 | 3.82021 | 30812.108 | 99.49 |
|
||
| ^3B2 | 2 | 0.4182772 | 11.38190 | 91801.244 | 98.95 |
|
||
| ^3B2 | 3 | 0.5583828 | 15.19437 | 122550.848 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4384495 | 11.93082 | 96228.550 | 33.37 |
|
||
| ^1A2 | 2 | 0.4752932 | 12.93339 | 104314.805 | 93.87 |
|
||
| ^1A2 | 3 | 0.4915732 | 13.37639 | 107887.856 | 69.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4325123 | 11.76926 | 94925.466 | 55.17 |
|
||
| ^3A2 | 2 | 0.4604426 | 12.52928 | 101055.459 | 98.11 |
|
||
| ^3A2 | 3 | 0.4893047 | 13.31466 | 107389.967 | 89.27 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1371240046
|
||
2 ^1A1 -124.0838535817
|
||
3 ^1A1 -124.0520359472
|
||
1 ^3A1 -124.1734505274
|
||
2 ^3A1 -124.1257134191
|
||
3 ^3A1 -124.0465615033
|
||
1 ^1B1 -124.2447730886
|
||
2 ^1B1 -124.0597036529
|
||
3 ^1B1 -123.9097369031
|
||
1 ^3B1 -124.3500944097
|
||
2 ^3B1 -124.0722074596
|
||
3 ^3B1 -123.9321019542
|
||
1 ^1B2 -124.2447730886
|
||
2 ^1B2 -124.0597036529
|
||
3 ^1B2 -123.9097369031
|
||
1 ^3B2 -124.3500944097
|
||
2 ^3B2 -124.0722074596
|
||
3 ^3B2 -123.9321019542
|
||
1 ^1A2 -124.0520351685
|
||
2 ^1A2 -124.0151914761
|
||
3 ^1A2 -123.9989114600
|
||
1 ^3A2 -124.0579724543
|
||
2 ^3A2 -124.0300421501
|
||
3 ^3A2 -124.0011800099
|
||
|
||
|
||
Total SCF energy: -124.1555249935
|
||
Total RSTAR energy: -124.4904847061
|
||
Total CC3 energy: -124.5021942899
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3471806 | 9.44726 | 76197.329 | 94.39 |
|
||
| ^1A1 | 2 | 0.4024677 | 10.95170 | 88331.443 | 89.00 |
|
||
| ^1A1 | 3 | 0.4141317 | 11.26910 | 90891.401 | 26.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3116175 | 8.47954 | 68392.132 | 98.79 |
|
||
| ^3A1 | 2 | 0.3631870 | 9.88282 | 79710.323 | 99.17 |
|
||
| ^3A1 | 3 | 0.4421253 | 12.03084 | 97035.276 | 97.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2437586 | 6.63301 | 53498.818 | 94.21 |
|
||
| ^1B1 | 2 | 0.4273065 | 11.62760 | 93782.925 | 89.82 |
|
||
| ^1B1 | 3 | 0.5685505 | 15.47105 | 124782.411 | 71.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1407782 | 3.83077 | 30897.240 | 99.41 |
|
||
| ^3B1 | 2 | 0.4150455 | 11.29396 | 91091.952 | 98.73 |
|
||
| ^3B1 | 3 | 0.5499710 | 14.96547 | 120704.680 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2437586 | 6.63301 | 53498.818 | 94.21 |
|
||
| ^1B2 | 2 | 0.4273065 | 11.62760 | 93782.925 | 89.82 |
|
||
| ^1B2 | 3 | 0.5685505 | 15.47105 | 124782.411 | 71.89 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1407782 | 3.83077 | 30897.240 | 99.41 |
|
||
| ^3B2 | 2 | 0.4150455 | 11.29396 | 91091.952 | 98.73 |
|
||
| ^3B2 | 3 | 0.5499710 | 14.96547 | 120704.680 | 93.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4141327 | 11.26912 | 90891.610 | 19.46 |
|
||
| ^1A2 | 2 | 0.4702745 | 12.79682 | 103213.328 | 90.82 |
|
||
| ^1A2 | 3 | 0.4804910 | 13.07483 | 105455.595 | 79.37 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4030288 | 10.96697 | 88454.597 | 29.14 |
|
||
| ^3A2 | 2 | 0.4571490 | 12.43966 | 100332.597 | 97.15 |
|
||
| ^3A2 | 3 | 0.4777056 | 12.99903 | 104844.264 | 93.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -124.1550137100
|
||
2 ^1A1 -124.0997266187
|
||
3 ^1A1 -124.0880625900
|
||
1 ^3A1 -124.1905768037
|
||
2 ^3A1 -124.1390073314
|
||
3 ^3A1 -124.0600690369
|
||
1 ^1B1 -124.2584357376
|
||
2 ^1B1 -124.0748878372
|
||
3 ^1B1 -123.9336437885
|
||
1 ^3B1 -124.3614161062
|
||
2 ^3B1 -124.0871488136
|
||
3 ^3B1 -123.9522232977
|
||
1 ^1B2 -124.2584357376
|
||
2 ^1B2 -124.0748878372
|
||
3 ^1B2 -123.9336437885
|
||
1 ^3B2 -124.3614161062
|
||
2 ^3B2 -124.0871488136
|
||
3 ^3B2 -123.9522232977
|
||
1 ^1A2 -124.0880616378
|
||
2 ^1A2 -124.0319197626
|
||
3 ^1A2 -124.0217032403
|
||
1 ^3A2 -124.0991654886
|
||
2 ^3A2 -124.0450453382
|
||
3 ^3A2 -124.0244886714
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 12594.124 1328.336
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 18:11:08 2019
|
||
Host name : nazare040.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 hours 29 minutes 55 seconds
|
||
Total wall time used in DALTON: 22 minutes 9 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 18:11:08 2019
|
||
Host name : nazare040.cluster
|