8171 lines
336 KiB
Plaintext
8171 lines
336 KiB
Plaintext
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||
|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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|
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
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----------------------------------------------------------------------------
|
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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
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,
|
||
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,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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||
|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:31 2019
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||
Host name : nazare020.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
|
||
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
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 1.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
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
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.21352677 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.48647323 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2135267696
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.713171 0.000000 1.000000 0.000000
|
||
IC 0.713171 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 708636.94 MHz ( 23.637584 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.764705882353 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.84589292 2.15004521 7.17177885
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.03 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.536302 -0.541237 -0.158663 -0.067799
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:31 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.78898103622 5.59D-01 -7.79D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.891799
|
||
@ MULPOP Li 0.56; H -0.56;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.81650051452 1.49D-01 -2.75D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.919579
|
||
@ MULPOP Li -0.20; H 0.20;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.82038313754 4.38D-02 -3.88D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.925263
|
||
@ MULPOP Li -0.38; H 0.38;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.82120679283 1.51D-02 -8.24D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.926428
|
||
@ MULPOP Li -0.40; H 0.40;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.82135429471 3.40D-03 -1.48D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.926743
|
||
@ MULPOP Li -0.40; H 0.40;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.82136285223 4.28D-04 -8.56D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.926779
|
||
@ MULPOP Li -0.40; H 0.40;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.82136295746 3.71D-05 -1.05D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.926795
|
||
@ MULPOP Li -0.40; H 0.40;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.82136295793 5.17D-06 -4.66D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.926795
|
||
@ MULPOP Li -0.40; H 0.40;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.82136295793 6.90D-07 -7.09D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.821362957932 6.90D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.46046339 -0.31954213 0.00755213 0.09229975 0.14616620
|
||
0.34206361 0.37672762 0.66466912 0.89481646 1.55070806
|
||
2.69318404
|
||
|
||
2 B1 0.04622549 0.18245516 0.37223461 1.76125840
|
||
|
||
3 B2 0.04622549 0.18245516 0.37223461 1.76125840
|
||
|
||
4 A2 0.37672762
|
||
|
||
E(LUMO) : 0.00755213 au (symmetry 1)
|
||
- E(HOMO) : -0.31954213 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32709426 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.821362957932
|
||
@ Nuclear repulsion: 1.764705882353
|
||
@ Electronic energy: -9.586068840285
|
||
|
||
@ Final gradient norm: 0.000000690298
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:31 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9856 -0.0172 -0.0377 0.0562 -0.0871 0.0231 -0.0000
|
||
2 Li :s -0.0182 0.6505 0.0547 0.1709 -0.5993 0.0221 -0.0000
|
||
3 Li :s -0.0012 -0.0098 0.8948 -0.7565 1.4445 -0.2894 0.0000
|
||
4 Li :pz -0.0091 0.5104 -0.1350 0.4976 0.9639 0.2014 0.0000
|
||
5 Li :pz 0.0039 -0.0719 -0.5082 -1.0677 -0.4075 -0.1678 -0.0000
|
||
6 Li :dxx 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 -0.5000
|
||
7 Li :dyy 0.0033 -0.0321 -0.0434 0.0003 -0.1661 0.3567 0.5000
|
||
8 Li :dzz 0.0020 0.0335 0.0047 0.0415 -0.1592 -0.4718 0.0000
|
||
9 H :s 0.0507 0.8554 -0.1650 0.1812 -0.0930 -0.2043 0.0000
|
||
10 H :s -0.0232 -0.5694 -0.0947 0.0699 -0.4547 0.2659 -0.0000
|
||
11 H :pz -0.0044 -0.0320 0.0176 -0.0166 0.0536 0.0237 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.3175 0.2983 -2.7089 5.0405
|
||
2 Li :s 2.1269 1.5053 -7.2153 11.4026
|
||
3 Li :s 0.5886 0.1812 0.8897 -1.1967
|
||
4 Li :pz -0.6261 0.0294 -2.8434 4.0285
|
||
5 Li :pz 0.2529 -0.2837 0.4181 -0.5890
|
||
6 Li :dxx -0.6813 -0.6852 0.9909 -1.5370
|
||
7 Li :dyy -0.6813 -0.6852 0.9909 -1.5370
|
||
8 Li :dzz -0.9697 -0.5848 0.0414 -0.5736
|
||
9 H :s 0.9797 -2.3449 0.5285 -0.3438
|
||
10 H :s -0.4853 3.0076 4.5227 -7.2112
|
||
11 H :pz 0.0183 0.1633 0.8258 0.8529
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0538 1.2764 0.1264 -0.4342
|
||
2 Li :px 0.9630 -0.8504 -0.0340 0.1831
|
||
3 Li :dxz -0.0528 -0.0905 1.0004 -0.3341
|
||
4 H :px 0.0145 -0.0006 -0.0184 1.1154
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0538 1.2764 0.1264 -0.4342
|
||
2 Li :py 0.9630 -0.8504 -0.0340 0.1831
|
||
3 Li :dyz -0.0528 -0.0905 1.0004 -0.3341
|
||
4 H :py 0.0145 -0.0006 -0.0184 1.1154
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:31 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.8531410075314394
|
||
Iter. 1: Coupled cluster CC2 energy : -7.8531397332787636
|
||
Iter. 2: Coupled cluster CC2 energy : -7.8532396314437287
|
||
Iter. 3: Coupled cluster CC2 energy : -7.8532460759408114
|
||
Iter. 4: Coupled cluster CC2 energy : -7.8532424690798823
|
||
Iter. 5: Coupled cluster CC2 energy : -7.8532429791554934
|
||
Iter. 6: Coupled cluster CC2 energy : -7.8532430239582434
|
||
Iter. 7: Coupled cluster CC2 energy : -7.8532429894239915
|
||
Iter. 8: Coupled cluster CC2 energy : -7.8532429893154205
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.853242989315
|
||
Final 2-norm of the CC vector function: 5.03287469D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8213629579
|
||
|
||
Total MP2 energy: -7.8531410075
|
||
|
||
Total CC2 energy: -7.8532429893
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1410388423 3.8378621269
|
||
2 0.2513020516 6.8382766788
|
||
3 0.2789604071 7.5908988176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.712204146995915
|
||
@@ 1 2 -7.601940937716856
|
||
@@ 1 3 -7.574282582191174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7594 %
|
||
|
||
Double Excitation Contribution : 3.2406 %
|
||
|
||
||T1||/||T2|| : 5.4643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910874 |
|
||
| 1 1 | 3 2 | 12 | | -0.329949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.074307 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.101702 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.076240 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.057011 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.048111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
Printed all single excitations greater than 0.196733
|
||
|
||
Printed all double excitations greater than 0.036004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8383 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9109 %
|
||
|
||
Double Excitation Contribution : 3.0891 %
|
||
|
||
||T1||/||T2|| : 5.6010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.966113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048839 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.114344 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.035245 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054422 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.070525 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.052439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196887
|
||
|
||
Printed all double excitations greater than 0.035152
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1810 %
|
||
|
||
Double Excitation Contribution : 3.8190 %
|
||
|
||
||T1||/||T2|| : 5.0185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.343622 |
|
||
| 1 1 | 3 2 | 12 | | 0.908279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.042068 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.048887 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.083451 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.097711 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.076695 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.058937 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.055961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
Printed all single excitations greater than 0.196144
|
||
|
||
Printed all double excitations greater than 0.039084
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1214635598 3.3051915938
|
||
2 0.2215447551 6.0285394502
|
||
3 0.2782944172 7.5727763102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.731779429494882
|
||
@@ 1 2 -7.631698234233773
|
||
@@ 1 3 -7.574948572106376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5149 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 0.4802 %
|
||
|
||
||T1||/||T2|| : 14.3223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.870609 |
|
||
| 1 1 | 2 2 | 11 | | -0.352005 |
|
||
| 1 1 | 3 2 | 12 | | -0.290172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.033302 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034346 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.027984 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.025811 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199514
|
||
|
||
|
||
Printed all double excitations greater than 0.013930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 0.6658 %
|
||
|
||
||T1||/||T2|| : 12.1862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.298690 |
|
||
| 1 1 | 2 2 | 11 | | 0.899266 |
|
||
| 1 1 | 3 2 | 12 | | -0.252207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051819 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026582 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.036820 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.028812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.199330
|
||
|
||
|
||
Printed all double excitations greater than 0.016357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0962 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 0.8990 %
|
||
|
||
||T1||/||T2|| : 10.4709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.363722 |
|
||
| 1 1 | 3 2 | 12 | | 0.911805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037858 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.031676 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.046838 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037557 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.031435 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.026017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199094
|
||
|
||
|
||
Printed all double excitations greater than 0.019014
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1844729212 5.0197635343
|
||
2 0.2876669566 7.8278160797
|
||
3 0.4574061238 12.4466537749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.668770068146388
|
||
@@ 2 2 -7.565576032746821
|
||
@@ 2 3 -7.395836865508585
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8128 %
|
||
|
||
Double Excitation Contribution : 4.1872 %
|
||
|
||
||T1||/||T2|| : 4.7836
|
||
|
||
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 | 5 | | 0.886761 |
|
||
| 2 1 | 2 2 | 6 | | 0.412810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085614 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.108640 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080497 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.068182 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.055386 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195768
|
||
|
||
Printed all double excitations greater than 0.040925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3775 %
|
||
|
||
Double Excitation Contribution : 3.6225 %
|
||
|
||
||T1||/||T2|| : 5.1580
|
||
|
||
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 | 5 | | -0.409508 |
|
||
| 2 1 | 2 2 | 6 | | 0.892065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.043590 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071911 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.041920 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.067146 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077383 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.081400 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.048517 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.056187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.196344
|
||
|
||
Printed all double excitations greater than 0.038066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0290 %
|
||
|
||
Double Excitation Contribution : 2.9710 %
|
||
|
||
||T1||/||T2|| : 5.7148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.984417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051403 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084447 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.064190 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.077492 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.064961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1578095536 4.2942163937
|
||
2 0.2712623958 7.3814252744
|
||
3 0.4142578931 11.2725306915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.695433435763325
|
||
@@ 2 2 -7.581980593495704
|
||
@@ 2 3 -7.438985096203147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 0.4901 %
|
||
|
||
||T1||/||T2|| : 14.2025
|
||
|
||
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 | 5 | | 0.793828 |
|
||
| 2 1 | 2 2 | 6 | | 0.573583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023929 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036993 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025908 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027188 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 0.8556 %
|
||
|
||
||T1||/||T2|| : 10.7434
|
||
|
||
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 | 5 | | -0.591930 |
|
||
| 2 1 | 2 2 | 6 | | 0.784082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029478 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042390 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027887 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028585 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021783 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026049 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036205 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024355 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.023238 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.018988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 0.5654 %
|
||
|
||
||T1||/||T2|| : 13.2151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.232331 |
|
||
| 2 1 | 3 2 | 7 | | 0.966982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017026 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.016811 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.030904 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037070 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030269 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024646 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.022882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.015091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1844729212 5.0197635343
|
||
2 0.2876669566 7.8278160797
|
||
3 0.4574061238 12.4466537749
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.668770068146388
|
||
@@ 3 2 -7.565576032746823
|
||
@@ 3 3 -7.395836865508586
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8128 %
|
||
|
||
Double Excitation Contribution : 4.1872 %
|
||
|
||
||T1||/||T2|| : 4.7836
|
||
|
||
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 | 5 | | 0.886761 |
|
||
| 3 1 | 2 2 | 6 | | 0.412810 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085614 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.108640 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080497 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.068182 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.055386 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195768
|
||
|
||
Printed all double excitations greater than 0.040925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8278 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3775 %
|
||
|
||
Double Excitation Contribution : 3.6225 %
|
||
|
||
||T1||/||T2|| : 5.1580
|
||
|
||
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 | 5 | | -0.409508 |
|
||
| 3 1 | 2 2 | 6 | | 0.892065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.043590 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.071911 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.041920 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.067146 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.077383 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.081400 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.048517 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.056187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.196344
|
||
|
||
Printed all double excitations greater than 0.038066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4467 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0290 %
|
||
|
||
Double Excitation Contribution : 2.9710 %
|
||
|
||
||T1||/||T2|| : 5.7148
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.984417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.051403 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.084447 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.064190 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.077492 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.064961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
Printed all single excitations greater than 0.197007
|
||
|
||
Printed all double excitations greater than 0.034473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 7
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1578095536 4.2942163937
|
||
2 0.2712623958 7.3814252744
|
||
3 0.4142578931 11.2725306915
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.695433435763326
|
||
@@ 3 2 -7.581980593495702
|
||
@@ 3 3 -7.438985096203147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 0.4901 %
|
||
|
||
||T1||/||T2|| : 14.2025
|
||
|
||
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 | 5 | | 0.793828 |
|
||
| 3 1 | 2 2 | 6 | | 0.573583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023929 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036993 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025908 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.027188 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.022734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 0.8556 %
|
||
|
||
||T1||/||T2|| : 10.7434
|
||
|
||
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 | 5 | | -0.591930 |
|
||
| 3 1 | 2 2 | 6 | | 0.784082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029478 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042390 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.027887 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.028585 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021783 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.026049 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.036205 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024355 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.023238 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.018988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 0.5654 %
|
||
|
||
||T1||/||T2|| : 13.2151
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.232331 |
|
||
| 3 1 | 3 2 | 7 | | 0.966982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.017026 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.016811 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.030904 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.037070 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030269 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.024646 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.022882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199430
|
||
|
||
|
||
Printed all double excitations greater than 0.015091
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4404942854 11.9864592428
|
||
2 0.7321162601 19.9218968405
|
||
3 0.8677649139 23.6130844762
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.412748703898775
|
||
@@ 4 2 -7.121126729195453
|
||
@@ 4 3 -6.985478075409483
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6052 %
|
||
|
||
Double Excitation Contribution : 4.3948 %
|
||
|
||
||T1||/||T2|| : 4.6642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.977776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.045778 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.044880 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.044880 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.059821 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076291 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.092077 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.091547 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.064307 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.057248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.195556
|
||
|
||
Printed all double excitations greater than 0.041927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1814 %
|
||
|
||
Double Excitation Contribution : 99.8186 %
|
||
|
||
||T1||/||T2|| : 0.0426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.042595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998954 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.008519
|
||
|
||
Printed all double excitations greater than 0.199818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707099 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4371947077 11.8966731662
|
||
2 0.7315352428 19.9060865560
|
||
3 0.8677672796 23.6131488504
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.416048281599106
|
||
@@ 4 2 -7.121707746477615
|
||
@@ 4 3 -6.985475709702198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4339 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 0.5626 %
|
||
|
||
||T1||/||T2|| : 13.2534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.997163 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029278 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.040889 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033615 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.029325 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.027902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199433
|
||
|
||
|
||
Printed all double excitations greater than 0.015048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.6131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9977 %
|
||
|
||
||T1||/||T2|| : 0.0048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.004754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999988 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000951
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8532429893154205
|
||
Iter. 1: Coupled cluster CCSD energy : -7.8605898676635277
|
||
Iter. 2: Coupled cluster CCSD energy : -7.8636471964895005
|
||
Iter. 3: Coupled cluster CCSD energy : -7.8637448826582386
|
||
Iter. 4: Coupled cluster CCSD energy : -7.8637905711778222
|
||
Iter. 5: Coupled cluster CCSD energy : -7.8637911985986184
|
||
Iter. 6: Coupled cluster CCSD energy : -7.8637911041267339
|
||
Iter. 7: Coupled cluster CCSD energy : -7.8637931575035083
|
||
Iter. 8: Coupled cluster CCSD energy : -7.8637934017406010
|
||
Iter. 9: Coupled cluster CCSD energy : -7.8637933082650644
|
||
Iter. 10: Coupled cluster CCSD energy : -7.8637932465637004
|
||
Iter. 11: Coupled cluster CCSD energy : -7.8637932386631855
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.863793238663
|
||
Final 2-norm of the CC vector function: 4.46815088D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8213629579
|
||
|
||
Total RSTAR energy: -7.8532429893
|
||
|
||
Total CCSD energy: -7.8637932387
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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 0.1330660300 3.6209108677
|
||
2 0.2417101573 6.5772679568
|
||
3 0.2731028078 7.4315054332
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.730727208659017
|
||
@@ 1 2 -7.622083081397983
|
||
@@ 1 3 -7.590690430813527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6209 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7908 %
|
||
|
||
Double Excitation Contribution : 8.2092 %
|
||
|
||
||T1||/||T2|| : 3.3439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.885181 |
|
||
| 1 1 | 3 2 | 12 | | -0.321660 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.101809 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159112 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117533 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095399 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.191615
|
||
|
||
Printed all double excitations greater than 0.057303
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2600 %
|
||
|
||
Double Excitation Contribution : 7.7400 %
|
||
|
||
||T1||/||T2|| : 3.4525
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.935706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087529 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161010 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094480 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124293 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.192104
|
||
|
||
Printed all double excitations greater than 0.055642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0700 %
|
||
|
||
Double Excitation Contribution : 7.9300 %
|
||
|
||
||T1||/||T2|| : 3.4074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.343301 |
|
||
| 1 1 | 3 2 | 12 | | 0.881449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.098556 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061590 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.141559 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112905 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.099883 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.191906
|
||
|
||
Printed all double excitations greater than 0.056320
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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 0.1198597618 3.2615500284
|
||
2 0.2177095858 5.9241791844
|
||
3 0.2720841110 7.4037852831
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.743933476911038
|
||
@@ 1 2 -7.646083652900261
|
||
@@ 1 3 -7.591709127616949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0057 % / 1.1831 %
|
||
|
||
||T1||/||T2|| : 9.1170
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.877985 |
|
||
| 1 1 | 2 2 | 11 | | -0.323023 |
|
||
| 1 1 | 3 2 | 12 | | -0.297269 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051613 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048223 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.047970 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021806
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3587 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.6387 %
|
||
|
||
||T1||/||T2|| : 7.7413
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.250183 |
|
||
| 1 1 | 2 2 | 11 | | 0.911564 |
|
||
| 1 1 | 3 2 | 12 | | -0.246110 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.074687 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044145 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053500 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052564 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198352
|
||
|
||
|
||
Printed all double excitations greater than 0.025622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0048 % / 2.1207 %
|
||
|
||
||T1||/||T2|| : 6.7858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.363508 |
|
||
| 1 1 | 3 2 | 12 | | 0.903616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043142 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.053801 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029631 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070824 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055807 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.051952 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.197863
|
||
|
||
|
||
Printed all double excitations greater than 0.029158
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1755773020 4.7777014225
|
||
2 0.2806069416 7.6357033009
|
||
3 0.4467930913 12.1578584708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.688215936691931
|
||
@@ 2 2 -7.583186297023888
|
||
@@ 2 3 -7.417000147322726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6929 %
|
||
|
||
Double Excitation Contribution : 9.3071 %
|
||
|
||
||T1||/||T2|| : 3.1216
|
||
|
||
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 | 5 | | 0.857330 |
|
||
| 2 1 | 2 2 | 6 | | 0.412351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110744 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150432 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110643 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.108843 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109014 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.063434 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071492 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190466
|
||
|
||
Printed all double excitations greater than 0.061015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6673 %
|
||
|
||
Double Excitation Contribution : 8.3327 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
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 | 5 | | -0.415553 |
|
||
| 2 1 | 2 2 | 6 | | 0.862372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080159 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066245 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107884 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129810 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119465 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087041 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3366 %
|
||
|
||
Double Excitation Contribution : 8.6634 %
|
||
|
||
||T1||/||T2|| : 3.2470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.954169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.099267 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162784 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.109312 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132115 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191140
|
||
|
||
Printed all double excitations greater than 0.058867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1541987692 4.1959619537
|
||
2 0.2659101451 7.2357831231
|
||
3 0.4082690494 11.1095659642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.709594469453716
|
||
@@ 2 2 -7.597883093583012
|
||
@@ 2 3 -7.455524189264601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 1.5469 %
|
||
|
||
||T1||/||T2|| : 7.9690
|
||
|
||
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 | 5 | | 0.800624 |
|
||
| 2 1 | 2 2 | 6 | | 0.558431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042001 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061153 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043071 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046519 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045492 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 2.0062 %
|
||
|
||
||T1||/||T2|| : 6.9838
|
||
|
||
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 | 5 | | -0.568216 |
|
||
| 2 1 | 2 2 | 6 | | 0.795554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036814 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052782 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037710 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043269 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041640 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042650 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060286 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040847 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040346 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.038907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 1.8256 %
|
||
|
||
||T1||/||T2|| : 7.3252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.209887 |
|
||
| 2 1 | 3 2 | 7 | | 0.965840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058999 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069762 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050182 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045175 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198162
|
||
|
||
|
||
Printed all double excitations greater than 0.027052
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1755773020 4.7777014225
|
||
2 0.2806069416 7.6357033009
|
||
3 0.4467930913 12.1578584708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.688215936691932
|
||
@@ 3 2 -7.583186297023889
|
||
@@ 3 3 -7.417000147322726
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6929 %
|
||
|
||
Double Excitation Contribution : 9.3071 %
|
||
|
||
||T1||/||T2|| : 3.1216
|
||
|
||
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 | 5 | | 0.857330 |
|
||
| 3 1 | 2 2 | 6 | | 0.412351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.110744 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150432 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110643 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.108843 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109014 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.063434 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.071492 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190466
|
||
|
||
Printed all double excitations greater than 0.061015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6673 %
|
||
|
||
Double Excitation Contribution : 8.3327 %
|
||
|
||
||T1||/||T2|| : 3.3168
|
||
|
||
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 | 5 | | -0.415553 |
|
||
| 3 1 | 2 2 | 6 | | 0.862372 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080159 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066245 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.107884 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129810 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119465 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087041 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103540 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9941
|
||
|
||
Printed all single excitations greater than 0.191486
|
||
|
||
Printed all double excitations greater than 0.057733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1579 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3366 %
|
||
|
||
Double Excitation Contribution : 8.6634 %
|
||
|
||
||T1||/||T2|| : 3.2470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.954169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.099267 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.162784 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.109312 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132115 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191140
|
||
|
||
Printed all double excitations greater than 0.058867
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1541987692 4.1959619537
|
||
2 0.2659101451 7.2357831231
|
||
3 0.4082690494 11.1095659642
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.709594469453717
|
||
@@ 3 2 -7.597883093583012
|
||
@@ 3 3 -7.455524189264601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4497 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0033 % / 1.5469 %
|
||
|
||
||T1||/||T2|| : 7.9690
|
||
|
||
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 | 5 | | 0.800624 |
|
||
| 3 1 | 2 2 | 6 | | 0.558431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042001 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061153 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043071 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046519 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045492 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.032763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024902
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9909 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 2.0062 %
|
||
|
||
||T1||/||T2|| : 6.9838
|
||
|
||
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 | 5 | | -0.568216 |
|
||
| 3 1 | 2 2 | 6 | | 0.795554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.036814 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.052782 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037710 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043269 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041640 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.042650 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060286 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040847 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040346 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.038907 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0039 % / 1.8256 %
|
||
|
||
||T1||/||T2|| : 7.3252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.209887 |
|
||
| 3 1 | 3 2 | 7 | | 0.965840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.058999 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.069762 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050182 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045175 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198162
|
||
|
||
|
||
Printed all double excitations greater than 0.027052
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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 0.4268774254 11.6159256335
|
||
2 0.5863825915 15.9562819922
|
||
3 0.6949693373 18.9110776503
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.436915813248900
|
||
@@ 4 2 -7.277410647132430
|
||
@@ 4 3 -7.168823901405581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.1782 %
|
||
|
||
Double Excitation Contribution : 11.8218 %
|
||
|
||
||T1||/||T2|| : 2.7311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.939030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.084422 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.084422 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.113521 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.072458 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.072458 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104117 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145707 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111311 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105029 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106974 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.187806
|
||
|
||
Printed all double excitations greater than 0.068766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9563 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.1667 %
|
||
|
||
Double Excitation Contribution : 97.8333 %
|
||
|
||
||T1||/||T2|| : 0.1488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.147189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.444207 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463245 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463245 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.383339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8917
|
||
|
||
Printed all single excitations greater than 0.029439
|
||
|
||
Printed all double excitations greater than 0.197821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.649285 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262843 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.649285 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.262843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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 0.4288199105 11.6687833416
|
||
2 0.5649179867 15.3722003844
|
||
3 0.6999192999 19.0457729848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.434973328161111
|
||
@@ 4 2 -7.298875251920053
|
||
@@ 4 3 -7.163873938791208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 1.9891 %
|
||
|
||
||T1||/||T2|| : 7.0138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.056808 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078024 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058603 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054553 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197998
|
||
|
||
|
||
Printed all double excitations greater than 0.028230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0086 % / 99.9914 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.429116 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.466081 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.212936 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.466081 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.435484 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.203993 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.212936 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.203990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9910
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2492 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 99.7472 %
|
||
|
||
||T1||/||T2|| : 0.0500
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.049923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.647465 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.259617 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.647468 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.259603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.009985
|
||
|
||
|
||
Printed all double excitations greater than 0.199751
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8637932386631855
|
||
Iter. 1: Coupled cluster CC3 energy : -7.8638431364732462
|
||
Iter. 2: Coupled cluster CC3 energy : -7.8638527844377508
|
||
Iter. 3: Coupled cluster CC3 energy : -7.8638560168172500
|
||
Iter. 4: Coupled cluster CC3 energy : -7.8638564761861627
|
||
Iter. 5: Coupled cluster CC3 energy : -7.8638563942251327
|
||
Iter. 6: Coupled cluster CC3 energy : -7.8638562744443492
|
||
Iter. 7: Coupled cluster CC3 energy : -7.8638562451941523
|
||
Iter. 8: Coupled cluster CC3 energy : -7.8638562478431826
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.863856247843
|
||
Final 2-norm of the CC vector function: 2.07239517D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8213629579
|
||
|
||
Total RSTAR energy: -7.8637932387
|
||
|
||
Total CC3 energy: -7.8638562478
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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= 0.273103
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1328994014 3.6163766722
|
||
2 0.2416755529 6.5763263245
|
||
3 0.2730759516 7.4307746368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.730956846464797
|
||
@@ 1 2 -7.622180694929952
|
||
@@ 1 3 -7.590780296266956
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6694 %
|
||
|
||
Double Excitation Contribution : 8.3306 %
|
||
|
||
||T1||/||T2|| : 3.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.884369 |
|
||
| 1 1 | 3 2 | 12 | | -0.321553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160588 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.191488
|
||
|
||
Printed all double excitations greater than 0.057725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1813 %
|
||
|
||
Double Excitation Contribution : 7.8187 %
|
||
|
||
||T1||/||T2|| : 3.4336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.935136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.192022
|
||
|
||
Printed all double excitations greater than 0.055924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9704 %
|
||
|
||
Double Excitation Contribution : 8.0296 %
|
||
|
||
||T1||/||T2|| : 3.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.343628 |
|
||
| 1 1 | 3 2 | 12 | | 0.880999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099553 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061926 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142702 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113791 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.100154 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.191802
|
||
|
||
Printed all double excitations greater than 0.056673
|
||
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= 0.273076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132899 3.616377
|
||
2 0.241676 6.576326
|
||
3 0.273076 7.430775
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.590780295991096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6694 %
|
||
|
||
Double Excitation Contribution : 8.3306 %
|
||
|
||
||T1||/||T2|| : 3.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.884369 |
|
||
| 1 1 | 3 2 | 12 | | -0.321553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160588 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.191488
|
||
|
||
Printed all double excitations greater than 0.057725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1813 %
|
||
|
||
Double Excitation Contribution : 7.8187 %
|
||
|
||
||T1||/||T2|| : 3.4336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.935136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095061 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.192022
|
||
|
||
Printed all double excitations greater than 0.055924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9704 %
|
||
|
||
Double Excitation Contribution : 8.0296 %
|
||
|
||
||T1||/||T2|| : 3.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.343628 |
|
||
| 1 1 | 3 2 | 12 | | 0.880999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.099553 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.061926 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142702 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113791 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | 0.100154 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.103978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
Printed all single excitations greater than 0.191802
|
||
|
||
Printed all double excitations greater than 0.056673
|
||
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= 0.241676
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132900 3.616399
|
||
2 0.241675 6.576322
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.622180847116370
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6164 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6694 %
|
||
|
||
Double Excitation Contribution : 8.3306 %
|
||
|
||
||T1||/||T2|| : 3.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.884369 |
|
||
| 1 1 | 3 2 | 12 | | -0.321554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160587 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.191488
|
||
|
||
Printed all double excitations greater than 0.057725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1813 %
|
||
|
||
Double Excitation Contribution : 7.8187 %
|
||
|
||
||T1||/||T2|| : 3.4336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.935137 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.088313 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162059 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.095062 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | 0.124638 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.112286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.192022
|
||
|
||
Printed all double excitations greater than 0.055924
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.132900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.132903 3.616474
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.730953269496349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6694 %
|
||
|
||
Double Excitation Contribution : 8.3306 %
|
||
|
||
||T1||/||T2|| : 3.3172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.884369 |
|
||
| 1 1 | 3 2 | 12 | | -0.321554 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.102860 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160587 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118446 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | 0.095539 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.101962 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.191488
|
||
|
||
Printed all double excitations greater than 0.057725
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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= 0.272084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1199208679 3.2632128112
|
||
2 0.2177639381 5.9256581859
|
||
3 0.2720624878 7.4031968842
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.743935379943354
|
||
@@ 1 2 -7.646092309774716
|
||
@@ 1 3 -7.591793760057890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
|
||
|
||
||T1||/||T2|| : 9.0561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.877925 |
|
||
| 1 1 | 2 2 | 11 | | -0.322601 |
|
||
| 1 1 | 3 2 | 12 | | -0.297665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.6583 %
|
||
|
||
||T1||/||T2|| : 7.6944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.249640 |
|
||
| 1 1 | 2 2 | 11 | | 0.911638 |
|
||
| 1 1 | 3 2 | 12 | | -0.245857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025880 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044406 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
|
||
Printed all double excitations greater than 0.025776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.1503 %
|
||
|
||
||T1||/||T2|| : 6.7376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.363656 |
|
||
| 1 1 | 3 2 | 12 | | 0.903366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043471 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054441 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029765 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071453 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056270 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.052120 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
|
||
Printed all double excitations greater than 0.029362
|
||
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= 0.272062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119921 3.263213
|
||
2 0.217764 5.925658
|
||
3 0.272062 7.403197
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.591793760811599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
|
||
|
||
||T1||/||T2|| : 9.0561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.877925 |
|
||
| 1 1 | 2 2 | 11 | | -0.322601 |
|
||
| 1 1 | 3 2 | 12 | | -0.297665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.6583 %
|
||
|
||
||T1||/||T2|| : 7.6944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.249640 |
|
||
| 1 1 | 2 2 | 11 | | 0.911638 |
|
||
| 1 1 | 3 2 | 12 | | -0.245857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025880 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044406 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
|
||
Printed all double excitations greater than 0.025776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4032 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0050 % / 2.1503 %
|
||
|
||
||T1||/||T2|| : 6.7376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.363656 |
|
||
| 1 1 | 3 2 | 12 | | 0.903366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.043471 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054441 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.029765 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071453 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.056270 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | 0.052120 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.051852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
|
||
Printed all double excitations greater than 0.029362
|
||
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= 0.217764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119919 3.263160
|
||
2 0.217762 5.925614
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.646093932195751
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
|
||
|
||
||T1||/||T2|| : 9.0561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.877925 |
|
||
| 1 1 | 2 2 | 11 | | -0.322599 |
|
||
| 1 1 | 3 2 | 12 | | -0.297665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.6583 %
|
||
|
||
||T1||/||T2|| : 7.6944
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.249634 |
|
||
| 1 1 | 2 2 | 11 | | 0.911640 |
|
||
| 1 1 | 3 2 | 12 | | -0.245855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075396 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.025879 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044407 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | 0.053618 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9838
|
||
|
||
|
||
Printed all single excitations greater than 0.198332
|
||
|
||
|
||
Printed all double excitations greater than 0.025776
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.119919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.119916 3.263067
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.743940735790581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.2631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7954 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0059 % / 1.1987 %
|
||
|
||
||T1||/||T2|| : 9.0561
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.877925 |
|
||
| 1 1 | 2 2 | 11 | | -0.322599 |
|
||
| 1 1 | 3 2 | 12 | | -0.297665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.052098 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048634 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | 0.048176 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.046821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198792
|
||
|
||
|
||
Printed all double excitations greater than 0.021951
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.446793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1754857758 4.7752108680
|
||
2 0.2805266556 7.6335186058
|
||
3 0.4467637918 12.1570611898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.688370472067098
|
||
@@ 2 2 -7.583329592274916
|
||
@@ 2 3 -7.417092456043201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5824 %
|
||
|
||
Double Excitation Contribution : 9.4176 %
|
||
|
||
||T1||/||T2|| : 3.1014
|
||
|
||
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 | 5 | | 0.856436 |
|
||
| 2 1 | 2 2 | 6 | | 0.412861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190350
|
||
|
||
Printed all double excitations greater than 0.061376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5690 %
|
||
|
||
Double Excitation Contribution : 8.4310 %
|
||
|
||
||T1||/||T2|| : 3.2956
|
||
|
||
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 | 5 | | -0.416225 |
|
||
| 2 1 | 2 2 | 6 | | 0.861476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.191383
|
||
|
||
Printed all double excitations greater than 0.058072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2357 %
|
||
|
||
Double Excitation Contribution : 8.7643 %
|
||
|
||
||T1||/||T2|| : 3.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.953642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191035
|
||
|
||
Printed all double excitations greater than 0.059209
|
||
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= 0.446764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175486 4.775211
|
||
2 0.280527 7.633519
|
||
3 0.446764 12.157061
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.417092455695429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5824 %
|
||
|
||
Double Excitation Contribution : 9.4176 %
|
||
|
||
||T1||/||T2|| : 3.1014
|
||
|
||
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 | 5 | | 0.856436 |
|
||
| 2 1 | 2 2 | 6 | | 0.412861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190350
|
||
|
||
Printed all double excitations greater than 0.061376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5690 %
|
||
|
||
Double Excitation Contribution : 8.4310 %
|
||
|
||
||T1||/||T2|| : 3.2956
|
||
|
||
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 | 5 | | -0.416225 |
|
||
| 2 1 | 2 2 | 6 | | 0.861476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.191383
|
||
|
||
Printed all double excitations greater than 0.058072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2357 %
|
||
|
||
Double Excitation Contribution : 8.7643 %
|
||
|
||
||T1||/||T2|| : 3.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.953642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191035
|
||
|
||
Printed all double excitations greater than 0.059209
|
||
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= 0.280527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175490 4.775317
|
||
2 0.280530 7.633613
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.583326114815432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5859 %
|
||
|
||
Double Excitation Contribution : 9.4141 %
|
||
|
||
||T1||/||T2|| : 3.1020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.856463 |
|
||
| 2 1 | 2 2 | 6 | | 0.412847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190353
|
||
|
||
Printed all double excitations greater than 0.061365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5690 %
|
||
|
||
Double Excitation Contribution : 8.4310 %
|
||
|
||
||T1||/||T2|| : 3.2956
|
||
|
||
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 | 5 | | -0.416203 |
|
||
| 2 1 | 2 2 | 6 | | 0.861487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080865 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066592 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108997 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130730 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120098 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087158 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.191383
|
||
|
||
Printed all double excitations greater than 0.058072
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175492 4.775384
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.688364121341728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5859 %
|
||
|
||
Double Excitation Contribution : 9.4141 %
|
||
|
||
||T1||/||T2|| : 3.1020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.856463 |
|
||
| 2 1 | 2 2 | 6 | | 0.412847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190353
|
||
|
||
Printed all double excitations greater than 0.061365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.408269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1541884807 4.1956819883
|
||
2 0.2658917942 7.2352837695
|
||
3 0.4082423506 11.1088394539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.709667767172836
|
||
@@ 2 2 -7.597964453671946
|
||
@@ 2 3 -7.455613897210172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800274 |
|
||
| 2 1 | 2 2 | 6 | | 0.558744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
|
||
|
||
||T1||/||T2|| : 6.9389
|
||
|
||
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 | 5 | | -0.568354 |
|
||
| 2 1 | 2 2 | 6 | | 0.795319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
|
||
|
||
||T1||/||T2|| : 7.2678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.209592 |
|
||
| 2 1 | 3 2 | 7 | | 0.965765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
|
||
Printed all double excitations greater than 0.027262
|
||
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= 0.408242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154188 4.195682
|
||
2 0.265892 7.235284
|
||
3 0.408242 11.108839
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.455613897953012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800274 |
|
||
| 2 1 | 2 2 | 6 | | 0.558744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
|
||
|
||
||T1||/||T2|| : 6.9389
|
||
|
||
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 | 5 | | -0.568354 |
|
||
| 2 1 | 2 2 | 6 | | 0.795319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
|
||
|
||
||T1||/||T2|| : 7.2678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.209592 |
|
||
| 2 1 | 3 2 | 7 | | 0.965765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
|
||
Printed all double excitations greater than 0.027262
|
||
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= 0.265892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154185 4.195591
|
||
2 0.265888 7.235176
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.597968418157576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800284 |
|
||
| 2 1 | 2 2 | 6 | | 0.558730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
|
||
|
||
||T1||/||T2|| : 6.9389
|
||
|
||
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 | 5 | | -0.568339 |
|
||
| 2 1 | 2 2 | 6 | | 0.795329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037232 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053225 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043417 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041755 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060727 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028528
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154183 4.195525
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.709673526836752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800284 |
|
||
| 2 1 | 2 2 | 6 | | 0.558730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.446793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1754857758 4.7752108680
|
||
2 0.2805266556 7.6335186058
|
||
3 0.4467637918 12.1570611898
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.688370472067097
|
||
@@ 3 2 -7.583329592274917
|
||
@@ 3 3 -7.417092456043201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5824 %
|
||
|
||
Double Excitation Contribution : 9.4176 %
|
||
|
||
||T1||/||T2|| : 3.1014
|
||
|
||
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 | 5 | | 0.856436 |
|
||
| 3 1 | 2 2 | 6 | | 0.412861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190350
|
||
|
||
Printed all double excitations greater than 0.061376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5690 %
|
||
|
||
Double Excitation Contribution : 8.4310 %
|
||
|
||
||T1||/||T2|| : 3.2956
|
||
|
||
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 | 5 | | -0.416225 |
|
||
| 3 1 | 2 2 | 6 | | 0.861476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.191383
|
||
|
||
Printed all double excitations greater than 0.058072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2357 %
|
||
|
||
Double Excitation Contribution : 8.7643 %
|
||
|
||
||T1||/||T2|| : 3.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.953642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191035
|
||
|
||
Printed all double excitations greater than 0.059209
|
||
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= 0.446764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175486 4.775211
|
||
2 0.280527 7.633519
|
||
3 0.446764 12.157061
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.417092455695428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5824 %
|
||
|
||
Double Excitation Contribution : 9.4176 %
|
||
|
||
||T1||/||T2|| : 3.1014
|
||
|
||
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 | 5 | | 0.856436 |
|
||
| 3 1 | 2 2 | 6 | | 0.412861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111797 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151486 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111290 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109028 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109173 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064192 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072228 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190350
|
||
|
||
Printed all double excitations greater than 0.061376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6335 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5690 %
|
||
|
||
Double Excitation Contribution : 8.4310 %
|
||
|
||
||T1||/||T2|| : 3.2956
|
||
|
||
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 | 5 | | -0.416225 |
|
||
| 3 1 | 2 2 | 6 | | 0.861476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080870 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066595 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108995 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130728 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120096 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087157 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.191383
|
||
|
||
Printed all double excitations greater than 0.058072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1571 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2357 %
|
||
|
||
Double Excitation Contribution : 8.7643 %
|
||
|
||
||T1||/||T2|| : 3.2264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.953642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | -0.100252 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | 0.164113 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.110055 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.132445 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | -0.128242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.191035
|
||
|
||
Printed all double excitations greater than 0.059209
|
||
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= 0.280527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175490 4.775317
|
||
2 0.280530 7.633613
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.583326114815433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5859 %
|
||
|
||
Double Excitation Contribution : 9.4141 %
|
||
|
||
||T1||/||T2|| : 3.1020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.856463 |
|
||
| 3 1 | 2 2 | 6 | | 0.412847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190353
|
||
|
||
Printed all double excitations greater than 0.061365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5690 %
|
||
|
||
Double Excitation Contribution : 8.4310 %
|
||
|
||
||T1||/||T2|| : 3.2956
|
||
|
||
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 | 5 | | -0.416203 |
|
||
| 3 1 | 2 2 | 6 | | 0.861487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.080865 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.066592 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.108997 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130730 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.120098 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | 0.087158 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.103653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.191383
|
||
|
||
Printed all double excitations greater than 0.058072
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.175490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.175492 4.775384
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.688364121341728
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5859 %
|
||
|
||
Double Excitation Contribution : 9.4141 %
|
||
|
||
||T1||/||T2|| : 3.1020
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.856463 |
|
||
| 3 1 | 2 2 | 6 | | 0.412847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.111757 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151447 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.111268 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.109024 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.109176 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.064173 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072206 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
Printed all single excitations greater than 0.190353
|
||
|
||
Printed all double excitations greater than 0.061365
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.408269
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1541884807 4.1956819883
|
||
2 0.2658917942 7.2352837695
|
||
3 0.4082423506 11.1088394539
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.709667767172836
|
||
@@ 3 2 -7.597964453671947
|
||
@@ 3 3 -7.455613897210172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800274 |
|
||
| 3 1 | 2 2 | 6 | | 0.558744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
|
||
|
||
||T1||/||T2|| : 6.9389
|
||
|
||
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 | 5 | | -0.568354 |
|
||
| 3 1 | 2 2 | 6 | | 0.795319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
|
||
|
||
||T1||/||T2|| : 7.2678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.209592 |
|
||
| 3 1 | 3 2 | 7 | | 0.965765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
|
||
Printed all double excitations greater than 0.027262
|
||
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= 0.408242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154188 4.195682
|
||
2 0.265892 7.235284
|
||
3 0.408242 11.108839
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.455613897953012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5677 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800274 |
|
||
| 3 1 | 2 2 | 6 | | 0.558744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042459 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061633 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043385 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046646 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045596 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9653 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
|
||
|
||
||T1||/||T2|| : 6.9389
|
||
|
||
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 | 5 | | -0.568354 |
|
||
| 3 1 | 2 2 | 6 | | 0.795319 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037233 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053227 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043418 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041756 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060726 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 1.8539 %
|
||
|
||
||T1||/||T2|| : 7.2678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.209592 |
|
||
| 3 1 | 3 2 | 7 | | 0.965765 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059668 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070314 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.050525 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.045286 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | 0.047682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
|
||
Printed all double excitations greater than 0.027262
|
||
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= 0.265892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154185 4.195591
|
||
2 0.265888 7.235176
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.597968418157576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800284 |
|
||
| 3 1 | 2 2 | 6 | | 0.558730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0031 % / 2.0316 %
|
||
|
||
||T1||/||T2|| : 6.9389
|
||
|
||
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 | 5 | | -0.568339 |
|
||
| 3 1 | 2 2 | 6 | | 0.795329 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.037232 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053225 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.037993 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.043417 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.041755 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043066 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060727 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.041134 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | -0.040433 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.039001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197955
|
||
|
||
|
||
Printed all double excitations greater than 0.028528
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154183 4.195525
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.709673526836752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1955 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 1.5678 %
|
||
|
||
||T1||/||T2|| : 7.9149
|
||
|
||
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 | 5 | | 0.800284 |
|
||
| 3 1 | 2 2 | 6 | | 0.558730 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042460 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061634 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.043386 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.046647 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.045597 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198423
|
||
|
||
|
||
Printed all double excitations greater than 0.025070
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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= 0.694969
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4266670226 11.6102002820
|
||
2 0.5811609654 15.8141943186
|
||
3 0.6895718946 18.7642057638
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.437189225230511
|
||
@@ 4 2 -7.282695282394756
|
||
@@ 4 3 -7.174284353263692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9375 %
|
||
|
||
Double Excitation Contribution : 12.0625 %
|
||
|
||
||T1||/||T2|| : 2.7000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.937747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086798 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086798 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115748 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073524 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073524 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104538 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146296 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111439 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105011 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.187550
|
||
|
||
Printed all double excitations greater than 0.069462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8142 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2836 %
|
||
|
||
Double Excitation Contribution : 97.7164 %
|
||
|
||
||T1||/||T2|| : 0.1529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.151109 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446299 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463721 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463721 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8932
|
||
|
||
Printed all single excitations greater than 0.030223
|
||
|
||
Printed all double excitations greater than 0.197703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7642 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.650509 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.259976 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.650509 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.259976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.689572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426667 11.610209
|
||
2 0.581168 15.814385
|
||
3 0.689579 18.764405
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.174277023200791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9377 %
|
||
|
||
Double Excitation Contribution : 12.0623 %
|
||
|
||
||T1||/||T2|| : 2.7001
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.937748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086795 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086795 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115745 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073523 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073523 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104539 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146296 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111440 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105011 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.187550
|
||
|
||
Printed all double excitations greater than 0.069462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2834 %
|
||
|
||
Double Excitation Contribution : 97.7166 %
|
||
|
||
||T1||/||T2|| : 0.1529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.151102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446299 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463721 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463721 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8932
|
||
|
||
Printed all single excitations greater than 0.030222
|
||
|
||
Printed all double excitations greater than 0.197703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.650509 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.259976 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.650509 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.259976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.581168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426673 11.610371
|
||
2 0.581305 15.818106
|
||
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= 0.581305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426673 11.610370
|
||
2 0.581305 15.818102
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.282551685749628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9412 %
|
||
|
||
Double Excitation Contribution : 12.0588 %
|
||
|
||
||T1||/||T2|| : 2.7005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.937767 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086735 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086735 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115694 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073505 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073505 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104560 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146312 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111457 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105016 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.187554
|
||
|
||
Printed all double excitations greater than 0.069452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.2799 %
|
||
|
||
Double Excitation Contribution : 97.7201 %
|
||
|
||
||T1||/||T2|| : 0.1527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.150987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.446296 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463728 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463728 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.381795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8932
|
||
|
||
Printed all single excitations greater than 0.030199
|
||
|
||
Printed all double excitations greater than 0.197707
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.426673
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.426681 11.610580
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.437175281756616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6106 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.9478 %
|
||
|
||
Double Excitation Contribution : 12.0522 %
|
||
|
||
||T1||/||T2|| : 2.7013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.937802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.086699 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.086699 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.115665 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.073492 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.073492 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104504 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.146264 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.111407 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | 0.105014 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.106832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.187561
|
||
|
||
Printed all double excitations greater than 0.069433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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= 0.699919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4288040068 11.6683505794
|
||
2 0.5596978909 15.2301543507
|
||
3 0.6945276004 18.8990573800
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.435052241057994
|
||
@@ 4 2 -7.304158356945552
|
||
@@ 4 3 -7.169328647403407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
|
||
|
||
||T1||/||T2|| : 6.9629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
|
||
Printed all double excitations greater than 0.028432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 99.9916 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.431585 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467214 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211015 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467215 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434981 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201590 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211015 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 99.7444 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.050195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.648682 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.256716 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.648680 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.256713 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.010039
|
||
|
||
|
||
Printed all double excitations greater than 0.199748
|
||
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= 0.694528
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428804 11.668346
|
||
2 0.559705 15.230344
|
||
3 0.694535 18.899256
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.169321331194180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
|
||
|
||
||T1||/||T2|| : 6.9629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
|
||
Printed all double excitations greater than 0.028432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0084 % / 99.9916 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.431585 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467214 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211015 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467215 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434981 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201590 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211015 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 99.7444 %
|
||
|
||
||T1||/||T2|| : 0.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.050194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.648682 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.256716 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.648680 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.256714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.010039
|
||
|
||
|
||
Printed all double excitations greater than 0.199748
|
||
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= 0.559705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428800 11.668235
|
||
2 0.559873 15.234921
|
||
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= 0.559873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428800 11.668235
|
||
2 0.559873 15.234916
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.303983381241587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
|
||
|
||
||T1||/||T2|| : 6.9629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
|
||
Printed all double excitations greater than 0.028432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0085 % / 99.9915 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.431561 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467204 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.211048 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467204 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.434965 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201622 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.211048 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428796 11.668133
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.435060227782095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9791 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0175 %
|
||
|
||
||T1||/||T2|| : 6.9629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.057490 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078713 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.059041 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | -0.054694 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.057374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197969
|
||
|
||
|
||
Printed all double excitations greater than 0.028432
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.8213629579
|
||
Total MP2 energy: -7.8531410075
|
||
Total CC2 energy: -7.8532429893
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1410388 | 3.83786 | 30954.448 | 96.76 |
|
||
| ^1A1 | 2 | 0.2513021 | 6.83828 | 55154.425 | 96.91 |
|
||
| ^1A1 | 3 | 0.2789604 | 7.59090 | 61224.732 | 96.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1214636 | 3.30519 | 26658.170 | 99.51 |
|
||
| ^3A1 | 2 | 0.2215448 | 6.02854 | 48623.453 | 99.33 |
|
||
| ^3A1 | 3 | 0.2782944 | 7.57278 | 61078.564 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1844729 | 5.01976 | 40487.126 | 95.81 |
|
||
| ^1B1 | 2 | 0.2876670 | 7.82782 | 63135.599 | 96.38 |
|
||
| ^1B1 | 3 | 0.4574061 | 12.44665 | 100389.039 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1578096 | 4.29422 | 34635.193 | 99.51 |
|
||
| ^3B1 | 2 | 0.2712624 | 7.38143 | 59535.214 | 99.14 |
|
||
| ^3B1 | 3 | 0.4142579 | 11.27253 | 90919.098 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1844729 | 5.01976 | 40487.126 | 95.81 |
|
||
| ^1B2 | 2 | 0.2876670 | 7.82782 | 63135.599 | 96.38 |
|
||
| ^1B2 | 3 | 0.4574061 | 12.44665 | 100389.039 | 97.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1578096 | 4.29422 | 34635.193 | 99.51 |
|
||
| ^3B2 | 2 | 0.2712624 | 7.38143 | 59535.214 | 99.14 |
|
||
| ^3B2 | 3 | 0.4142579 | 11.27253 | 90919.098 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4404943 | 11.98646 | 96677.320 | 95.61 |
|
||
| ^1A2 | 2 | 0.7321163 | 19.92190 | 160680.945 | 0.18 |
|
||
| ^1A2 | 3 | 0.8677649 | 23.61308 | 190452.383 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4371947 | 11.89667 | 95953.146 | 99.43 |
|
||
| ^3A2 | 2 | 0.7315352 | 19.90609 | 160553.426 | 0.00 |
|
||
| ^3A2 | 3 | 0.8677673 | 23.61315 | 190452.902 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7122041470
|
||
2 ^1A1 -7.6019409377
|
||
3 ^1A1 -7.5742825822
|
||
1 ^3A1 -7.7317794295
|
||
2 ^3A1 -7.6316982342
|
||
3 ^3A1 -7.5749485721
|
||
1 ^1B1 -7.6687700681
|
||
2 ^1B1 -7.5655760327
|
||
3 ^1B1 -7.3958368655
|
||
1 ^3B1 -7.6954334358
|
||
2 ^3B1 -7.5819805935
|
||
3 ^3B1 -7.4389850962
|
||
1 ^1B2 -7.6687700681
|
||
2 ^1B2 -7.5655760327
|
||
3 ^1B2 -7.3958368655
|
||
1 ^3B2 -7.6954334358
|
||
2 ^3B2 -7.5819805935
|
||
3 ^3B2 -7.4389850962
|
||
1 ^1A2 -7.4127487039
|
||
2 ^1A2 -7.1211267292
|
||
3 ^1A2 -6.9854780754
|
||
1 ^3A2 -7.4160482816
|
||
2 ^3A2 -7.1217077465
|
||
3 ^3A2 -6.9854757097
|
||
|
||
|
||
Total SCF energy: -7.8213629579
|
||
Total RSTAR energy: -7.8532429893
|
||
Total CCSD energy: -7.8637932387
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1330660 | 3.62091 | 29204.618 | 91.79 |
|
||
| ^1A1 | 2 | 0.2417102 | 6.57727 | 53049.247 | 92.26 |
|
||
| ^1A1 | 3 | 0.2731028 | 7.43151 | 59939.138 | 92.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1198598 | 3.26155 | 26306.177 | 98.81 |
|
||
| ^3A1 | 2 | 0.2177096 | 5.92418 | 47781.731 | 98.36 |
|
||
| ^3A1 | 3 | 0.2720841 | 7.40379 | 59715.559 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1755773 | 4.77770 | 38534.763 | 90.69 |
|
||
| ^1B1 | 2 | 0.2806069 | 7.63570 | 61586.105 | 91.67 |
|
||
| ^1B1 | 3 | 0.4467931 | 12.15786 | 98059.748 | 91.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1541988 | 4.19596 | 33842.718 | 98.45 |
|
||
| ^3B1 | 2 | 0.2659101 | 7.23578 | 58360.531 | 97.99 |
|
||
| ^3B1 | 3 | 0.4082690 | 11.10957 | 89604.698 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1755773 | 4.77770 | 38534.763 | 90.69 |
|
||
| ^1B2 | 2 | 0.2806069 | 7.63570 | 61586.105 | 91.67 |
|
||
| ^1B2 | 3 | 0.4467931 | 12.15786 | 98059.748 | 91.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1541988 | 4.19596 | 33842.718 | 98.45 |
|
||
| ^3B2 | 2 | 0.2659101 | 7.23578 | 58360.531 | 97.99 |
|
||
| ^3B2 | 3 | 0.4082690 | 11.10957 | 89604.698 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4268774 | 11.61593 | 93688.765 | 88.18 |
|
||
| ^1A2 | 2 | 0.5863826 | 15.95628 | 128696.102 | 2.17 |
|
||
| ^1A2 | 3 | 0.6949693 | 18.91108 | 152528.138 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4288199 | 11.66878 | 94115.091 | 98.01 |
|
||
| ^3A2 | 2 | 0.5649180 | 15.37220 | 123985.166 | 0.00 |
|
||
| ^3A2 | 3 | 0.6999193 | 19.04577 | 153614.529 | 0.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7307272087
|
||
2 ^1A1 -7.6220830814
|
||
3 ^1A1 -7.5906904308
|
||
1 ^3A1 -7.7439334769
|
||
2 ^3A1 -7.6460836529
|
||
3 ^3A1 -7.5917091276
|
||
1 ^1B1 -7.6882159367
|
||
2 ^1B1 -7.5831862970
|
||
3 ^1B1 -7.4170001473
|
||
1 ^3B1 -7.7095944695
|
||
2 ^3B1 -7.5978830936
|
||
3 ^3B1 -7.4555241893
|
||
1 ^1B2 -7.6882159367
|
||
2 ^1B2 -7.5831862970
|
||
3 ^1B2 -7.4170001473
|
||
1 ^3B2 -7.7095944695
|
||
2 ^3B2 -7.5978830936
|
||
3 ^3B2 -7.4555241893
|
||
1 ^1A2 -7.4369158132
|
||
2 ^1A2 -7.2774106471
|
||
3 ^1A2 -7.1688239014
|
||
1 ^3A2 -7.4349733282
|
||
2 ^3A2 -7.2988752519
|
||
3 ^3A2 -7.1638739388
|
||
|
||
|
||
Total SCF energy: -7.8213629579
|
||
Total RSTAR energy: -7.8637932387
|
||
Total CC3 energy: -7.8638562478
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1329030 | 3.61647 | 29168.832 | 91.67 |
|
||
| ^1A1 | 2 | 0.2416754 | 6.57632 | 53041.619 | 92.18 |
|
||
| ^1A1 | 3 | 0.2730760 | 7.43077 | 59933.243 | 91.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1199155 | 3.26307 | 26318.413 | 98.80 |
|
||
| ^3A1 | 2 | 0.2177623 | 5.92561 | 47793.304 | 98.34 |
|
||
| ^3A1 | 3 | 0.2720625 | 7.40320 | 59710.813 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1754921 | 4.77538 | 38516.069 | 90.59 |
|
||
| ^1B1 | 2 | 0.2805301 | 7.63361 | 61569.247 | 91.57 |
|
||
| ^1B1 | 3 | 0.4467638 | 12.15706 | 98053.318 | 91.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1541827 | 4.19553 | 33839.196 | 98.43 |
|
||
| ^3B1 | 2 | 0.2658878 | 7.23518 | 58355.633 | 97.97 |
|
||
| ^3B1 | 3 | 0.4082423 | 11.10884 | 89598.838 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1754921 | 4.77538 | 38516.069 | 90.59 |
|
||
| ^1B2 | 2 | 0.2805301 | 7.63361 | 61569.247 | 91.57 |
|
||
| ^1B2 | 3 | 0.4467638 | 12.15706 | 98053.318 | 91.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1541827 | 4.19553 | 33839.196 | 98.43 |
|
||
| ^3B2 | 2 | 0.2658878 | 7.23518 | 58355.633 | 97.97 |
|
||
| ^3B2 | 3 | 0.4082423 | 11.10884 | 89598.838 | 98.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4266810 | 11.61058 | 93645.647 | 87.95 |
|
||
| ^1A2 | 2 | 0.5813046 | 15.81810 | 127581.603 | 2.28 |
|
||
| ^1A2 | 3 | 0.6895792 | 18.76441 | 151345.145 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4287960 | 11.66813 | 94109.848 | 97.98 |
|
||
| ^3A2 | 2 | 0.5598729 | 15.23492 | 122877.890 | 0.00 |
|
||
| ^3A2 | 3 | 0.6945349 | 18.89926 | 152432.793 | 0.25 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7309532695
|
||
2 ^1A1 -7.6221808471
|
||
3 ^1A1 -7.5907802960
|
||
1 ^3A1 -7.7439407358
|
||
2 ^3A1 -7.6460939322
|
||
3 ^3A1 -7.5917937608
|
||
1 ^1B1 -7.6883641213
|
||
2 ^1B1 -7.5833261148
|
||
3 ^1B1 -7.4170924557
|
||
1 ^3B1 -7.7096735268
|
||
2 ^3B1 -7.5979684182
|
||
3 ^3B1 -7.4556138980
|
||
1 ^1B2 -7.6883641213
|
||
2 ^1B2 -7.5833261148
|
||
3 ^1B2 -7.4170924557
|
||
1 ^3B2 -7.7096735268
|
||
2 ^3B2 -7.5979684182
|
||
3 ^3B2 -7.4556138980
|
||
1 ^1A2 -7.4371752818
|
||
2 ^1A2 -7.2825516857
|
||
3 ^1A2 -7.1742770232
|
||
1 ^3A2 -7.4350602278
|
||
2 ^3A2 -7.3039833812
|
||
3 ^3A2 -7.1693213312
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 211.321 35.594
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:07 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 31 seconds
|
||
Total wall time used in DALTON: 35.65 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:07 2019
|
||
Host name : nazare020.cluster
|