8503 lines
360 KiB
Plaintext
8503 lines
360 KiB
Plaintext
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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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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,
|
||
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,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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||
|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:34 2019
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Host name : nazare078.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
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 ***************
|
||
****************************************************************************
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||
|
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|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
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Atomic type no. 2
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--------------------
|
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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-pVTZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
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: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
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: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.31 seconds
|
||
Total wall time used in HERMIT: 0.06 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 17:25:34 2019
|
||
Host name : nazare078.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 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.78868084418 8.88D-01 -7.79D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.890449
|
||
@ MULPOP Li 0.53; H -0.53;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.82356447283 1.75D-01 -3.49D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.921076
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.82799748157 5.05D-02 -4.43D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.924714
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.82892427957 1.62D-02 -9.27D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.925755
|
||
@ MULPOP Li -0.16; H 0.16;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.82908378224 3.38D-03 -1.60D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.926061
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.82909202456 4.80D-04 -8.24D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.926117
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.82909215512 3.68D-05 -1.31D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.926129
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.82909215553 3.01D-06 -4.14D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.926129
|
||
@ MULPOP Li -0.15; H 0.15;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.82909215554 5.58D-07 -2.70D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.829092155536 5.58D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.44577454 -0.31870386 0.00678897 0.06421298 0.10864752
|
||
0.20995083 0.23611363 0.24758705 0.38521171 0.54826297
|
||
0.64654085 0.73653363 0.77203170 0.78780398 1.06657163
|
||
1.33517776 1.62704821 2.00189059 2.71498419 3.75850955
|
||
4.54532912 4.79015315
|
||
|
||
2 B1 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204
|
||
0.73791641 0.76880149 0.94925671 1.68722755 3.77087814
|
||
4.68257699
|
||
|
||
3 B2 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204
|
||
0.73791641 0.76880149 0.94925671 1.68722755 3.77087814
|
||
4.68257699
|
||
|
||
4 A2 0.23611363 0.73653363 0.78780398 3.75850955
|
||
|
||
E(LUMO) : 0.00678897 au (symmetry 1)
|
||
- E(HOMO) : -0.31870386 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32549283 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.174 0.021
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.829092155536
|
||
@ Nuclear repulsion: 1.764705882353
|
||
@ Electronic energy: -9.593798037889
|
||
|
||
@ Final gradient norm: 0.000000558072
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:34 2019
|
||
Host name : nazare078.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 0.9900 0.0045 -0.0328 -0.0033 0.0790 -0.0688 0.0000
|
||
2 Li :s -0.0137 1.2945 0.0502 -0.0499 1.0363 -0.4992 0.0000
|
||
3 Li :s -0.0245 -0.2039 -0.1531 -2.3044 0.7049 0.7204 0.0000
|
||
4 Li :s 0.0063 -0.5852 1.1894 1.0363 -2.9498 0.8396 -0.0000
|
||
5 Li :pz -0.0811 1.3705 -0.3055 -0.6348 -1.1818 0.2328 0.0000
|
||
6 Li :pz 0.0415 -0.5915 0.1412 -1.3022 -0.1632 -0.4574 -0.0000
|
||
7 Li :pz 0.0315 -0.5292 -0.4331 1.6841 0.8964 0.2647 -0.0000
|
||
8 Li :dxx 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 0.1260
|
||
9 Li :dyy 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 -0.1260
|
||
10 Li :dzz 0.0022 0.0277 0.0178 0.0092 -0.0784 -0.0133 -0.0000
|
||
11 Li :dxx 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 -0.5846
|
||
12 Li :dyy 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 0.5846
|
||
13 Li :dzz 0.0038 -0.0173 -0.0228 -0.2934 0.4692 0.7040 -0.0000
|
||
14 Li :fxxz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 0.0244
|
||
15 Li :fyyz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 -0.0244
|
||
16 Li :fzzz 0.0015 0.0026 0.0034 -0.0395 0.0273 0.1287 -0.0000
|
||
17 H :s 0.0866 0.9098 -0.1245 -0.0732 -0.0904 0.2879 0.0000
|
||
18 H :s -0.0192 -0.2511 -0.0003 -0.2974 0.3833 0.2664 -0.0000
|
||
19 H :s -0.0352 -0.2666 -0.2189 2.4075 -0.0430 -2.1727 0.0000
|
||
21 H :pz -0.0032 -0.0195 0.0110 0.0344 -0.0986 -0.1603 0.0000
|
||
22 H :dxx -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 -0.0044
|
||
23 H :dyy -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 0.0044
|
||
24 H :dzz 0.0007 0.0090 -0.0019 0.0096 0.0012 0.0156 0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0693 0.1609 0.1981 -0.0528 -0.0000
|
||
2 Li :s -0.4640 -0.3444 0.7259 -0.1152 -0.0000
|
||
3 Li :s 8.6720 -0.0825 -13.9923 -3.8611 -0.0000
|
||
4 Li :s -0.4637 -1.9810 -0.3325 0.4162 0.0000
|
||
5 Li :pz -0.0415 -0.8229 -4.8145 -2.9626 -0.0000
|
||
6 Li :pz 4.5265 0.1214 -1.3694 -0.1097 0.0000
|
||
7 Li :pz -1.0846 0.4611 2.2931 1.4952 0.0000
|
||
8 Li :dxx 0.1409 0.0024 -0.3935 0.5819 -0.6116
|
||
9 Li :dyy 0.1409 0.0024 -0.3935 0.5819 0.6116
|
||
10 Li :dzz -0.0239 -0.3263 0.0180 -0.3463 -0.0000
|
||
11 Li :dxx -0.4435 0.7641 0.8704 -0.1142 0.3919
|
||
12 Li :dyy -0.4435 0.7641 0.8704 -0.1142 -0.3919
|
||
13 Li :dzz 1.0774 1.0451 -1.1054 0.2486 -0.0000
|
||
14 Li :fxxz 0.1342 0.1423 -0.5350 0.0818 0.2736
|
||
15 Li :fyyz 0.1342 0.1423 -0.5350 0.0818 -0.2736
|
||
16 Li :fzzz 0.1678 0.1133 -0.4603 0.1928 -0.0000
|
||
17 H :s -0.7532 -0.4191 0.3714 -0.1158 0.0000
|
||
18 H :s 1.3089 1.1794 -2.1753 -0.3626 0.0000
|
||
19 H :s -9.6521 -0.8865 17.1069 3.3265 0.0000
|
||
20 H :pz 0.0099 0.0116 0.0047 0.0236 -0.0000
|
||
21 H :pz -0.0735 -0.2395 0.1923 -0.3884 -0.0000
|
||
22 H :dxx -0.0356 -0.0241 0.0436 0.0436 -0.0028
|
||
23 H :dyy -0.0356 -0.0241 0.0436 0.0436 0.0028
|
||
24 H :dzz -0.0431 -0.0057 0.0605 0.0628 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000
|
||
2 Li :px -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000
|
||
3 Li :px 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 -0.0000
|
||
4 Li :dxz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000
|
||
5 Li :dxz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000
|
||
6 Li :fxxx 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041
|
||
7 Li :fxyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124
|
||
8 Li :fxzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000
|
||
9 H :px 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000
|
||
10 H :px -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000
|
||
11 H :dxz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.3480 8.7121 2.7331
|
||
2 Li :px 1.3005 -4.7272 -1.1305
|
||
3 Li :px 2.4790 -3.2983 -1.1322
|
||
4 Li :dxz 0.1681 1.8964 0.1314
|
||
5 Li :dxz -0.0373 -0.4676 -0.1268
|
||
6 Li :fxxx 0.4226 -0.2038 -0.1129
|
||
7 Li :fxyy 0.4226 -0.2038 -0.1129
|
||
8 Li :fxzz 0.4648 0.4306 -0.1968
|
||
9 H :px 0.0162 0.1300 -0.4310
|
||
10 H :px -0.1914 -2.8204 0.1126
|
||
11 H :dxz -0.0166 0.0423 1.0266
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000
|
||
2 Li :py -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000
|
||
3 Li :py 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 0.0000
|
||
4 Li :dyz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000
|
||
5 Li :dyz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000
|
||
6 Li :fxxy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124
|
||
7 Li :fyyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041
|
||
8 Li :fyzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000
|
||
9 H :py 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000
|
||
10 H :py -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000
|
||
11 H :dyz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.3480 8.7121 2.7331
|
||
2 Li :py 1.3005 -4.7272 -1.1305
|
||
3 Li :py 2.4790 -3.2983 -1.1322
|
||
4 Li :dyz 0.1681 1.8964 0.1314
|
||
5 Li :dyz -0.0373 -0.4676 -0.1268
|
||
6 Li :fxxy 0.4226 -0.2038 -0.1129
|
||
7 Li :fyyy 0.4226 -0.2038 -0.1129
|
||
8 Li :fyzz 0.4648 0.4306 -0.1968
|
||
9 H :py 0.0162 0.1300 -0.4310
|
||
10 H :py -0.1914 -2.8204 0.1126
|
||
11 H :dyz -0.0166 0.0423 1.0266
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2521 -1.2233 -0.7949 -0.2991
|
||
2 Li :dxy 1.1692 0.7839 0.4511 0.1335
|
||
3 Li :fxyz -0.0488 0.5472 -0.8438 -0.2216
|
||
4 H :dxy 0.0089 -0.0056 0.0325 1.0560
|
||
|
||
Total CPU time used in SIRIUS : 0.24 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:34 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4458
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.8584309321530501
|
||
Iter. 1: Coupled cluster CC2 energy : -7.8584292204147692
|
||
Iter. 2: Coupled cluster CC2 energy : -7.8584870000000508
|
||
Iter. 3: Coupled cluster CC2 energy : -7.8584890708023174
|
||
Iter. 4: Coupled cluster CC2 energy : -7.8584880947086599
|
||
Iter. 5: Coupled cluster CC2 energy : -7.8584885215000746
|
||
Iter. 6: Coupled cluster CC2 energy : -7.8584885210133253
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.858488521013
|
||
Final 2-norm of the CC vector function: 3.64963156D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8290921555
|
||
|
||
Total MP2 energy: -7.8584309322
|
||
|
||
Total CC2 energy: -7.8584885210
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1463603465 3.9826676225
|
||
2 0.2461853606 6.6990444341
|
||
3 0.2666849702 7.2568671859
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.712128174482961
|
||
@@ 1 2 -7.612303160414713
|
||
@@ 1 3 -7.591803550857992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6057 %
|
||
|
||
Double Excitation Contribution : 3.3943 %
|
||
|
||
||T1||/||T2|| : 5.3349
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.874961 |
|
||
| 1 1 | 2 1 | 2 | | 0.211669 |
|
||
| 1 1 | 3 1 | 3 | | 0.362551 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067949 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088847 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.069865 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.067321 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.057535 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196576
|
||
|
||
Printed all double excitations greater than 0.036847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6990 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0065 %
|
||
|
||
Double Excitation Contribution : 3.9935 %
|
||
|
||
||T1||/||T2|| : 4.9031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.909573 |
|
||
| 1 1 | 3 1 | 3 | | -0.315271 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055250 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.094621 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.047439 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.058701 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.100130 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.041174 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195966
|
||
|
||
Printed all double excitations greater than 0.039967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9042 %
|
||
|
||
Double Excitation Contribution : 4.0958 %
|
||
|
||
||T1||/||T2|| : 4.8389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.425686 |
|
||
| 1 1 | 2 1 | 2 | | 0.233460 |
|
||
| 1 1 | 3 1 | 3 | | 0.825000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.047619 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076060 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.048124 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076797 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064772 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.073556 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.058897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
Printed all single excitations greater than 0.195861
|
||
|
||
Printed all double excitations greater than 0.040476
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1267065350 3.4478602070
|
||
2 0.2221034954 6.0437435464
|
||
3 0.2663548128 7.2478831462
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.731781985968317
|
||
@@ 1 2 -7.636385025660894
|
||
@@ 1 3 -7.592133708254061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5260 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4740 %
|
||
|
||
||T1||/||T2|| : 14.4909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.825860 |
|
||
| 1 1 | 2 1 | 2 | | 0.360754 |
|
||
| 1 1 | 3 1 | 3 | | 0.299698 |
|
||
| 1 1 | 4 1 | 4 | | -0.203547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023850 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026739 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028904 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.015082 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199525
|
||
|
||
|
||
Printed all double excitations greater than 0.013769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2674 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7326 %
|
||
|
||
||T1||/||T2|| : 11.6408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.309171 |
|
||
| 1 1 | 2 1 | 2 | | 0.783068 |
|
||
| 1 1 | 3 1 | 3 | | -0.369521 |
|
||
| 1 1 | 6 1 | 6 | | 0.327787 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045920 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017614 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.021393 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022642 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030016 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025982 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199266
|
||
|
||
|
||
Printed all double excitations greater than 0.017118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2479 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0338 %
|
||
|
||
||T1||/||T2|| : 9.7841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.444861 |
|
||
| 1 1 | 3 1 | 3 | | 0.839198 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038992 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028643 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024477 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029826 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039873 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032171 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035863 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020335
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1867874809 5.0827459094
|
||
2 0.2733585004 7.4384631805
|
||
3 0.3527477283 9.5987539628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.671701040077286
|
||
@@ 2 2 -7.585130020648372
|
||
@@ 2 3 -7.505740792755093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6814 %
|
||
|
||
Double Excitation Contribution : 4.3186 %
|
||
|
||
||T1||/||T2|| : 4.7070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.795458 |
|
||
| 2 1 | 2 1 | 2 | | -0.541838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072049 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081495 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068641 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073523 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057167 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047106 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044220 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195634
|
||
|
||
Printed all double excitations greater than 0.041562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6620 %
|
||
|
||
Double Excitation Contribution : 4.3380 %
|
||
|
||
||T1||/||T2|| : 4.6960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.560531 |
|
||
| 2 1 | 2 1 | 2 | | 0.768854 |
|
||
| 2 1 | 4 1 | 4 | | 0.215190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054958 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.074113 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.042480 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.065879 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060154 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067036 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063966 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.065506 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.195614
|
||
|
||
Printed all double excitations greater than 0.041656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0455 %
|
||
|
||
Double Excitation Contribution : 3.9545 %
|
||
|
||
||T1||/||T2|| : 4.9282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060713 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085035 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064780 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.098968 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.045476 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196006
|
||
|
||
Printed all double excitations greater than 0.039772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615156619 4.3950647310
|
||
2 0.2624992910 7.1429690630
|
||
3 0.3360094477 9.1432821798
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.696972859146286
|
||
@@ 2 2 -7.595989229985020
|
||
@@ 2 3 -7.522479073302293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 14.0241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.682918 |
|
||
| 2 1 | 2 1 | 2 | | -0.633428 |
|
||
| 2 1 | 3 1 | 3 | | 0.263927 |
|
||
| 2 1 | 4 1 | 4 | | -0.217294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020442 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026922 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020925 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027471 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021351 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016176 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017325 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0462 %
|
||
|
||
||T1||/||T2|| : 9.7253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.715968 |
|
||
| 2 1 | 2 1 | 2 | | 0.613705 |
|
||
| 2 1 | 4 1 | 4 | | 0.240012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033527 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042104 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031643 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041568 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027946 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022283 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027735 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7698 %
|
||
|
||
||T1||/||T2|| : 11.3533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.342262 |
|
||
| 2 1 | 3 1 | 3 | | 0.922384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019686 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020414 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032213 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035600 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029528 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032566 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1867874809 5.0827459094
|
||
2 0.2733585004 7.4384631805
|
||
3 0.3527477283 9.5987539628
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.671701040077286
|
||
@@ 3 2 -7.585130020648370
|
||
@@ 3 3 -7.505740792755095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6814 %
|
||
|
||
Double Excitation Contribution : 4.3186 %
|
||
|
||
||T1||/||T2|| : 4.7070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.795458 |
|
||
| 3 1 | 2 1 | 2 | | -0.541838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072049 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081495 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068641 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073523 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057167 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047106 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044220 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195634
|
||
|
||
Printed all double excitations greater than 0.041562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6620 %
|
||
|
||
Double Excitation Contribution : 4.3380 %
|
||
|
||
||T1||/||T2|| : 4.6960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.560531 |
|
||
| 3 1 | 2 1 | 2 | | 0.768854 |
|
||
| 3 1 | 4 1 | 4 | | 0.215190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054958 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.074113 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.042480 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.065879 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060154 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067036 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063966 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.065506 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.195614
|
||
|
||
Printed all double excitations greater than 0.041656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0455 %
|
||
|
||
Double Excitation Contribution : 3.9545 %
|
||
|
||
||T1||/||T2|| : 4.9282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060713 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085035 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064780 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.098968 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.045476 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196006
|
||
|
||
Printed all double excitations greater than 0.039772
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615156619 4.3950647310
|
||
2 0.2624992910 7.1429690630
|
||
3 0.3360094477 9.1432821798
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.696972859146286
|
||
@@ 3 2 -7.595989229985019
|
||
@@ 3 3 -7.522479073302294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5059 %
|
||
|
||
||T1||/||T2|| : 14.0241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.682918 |
|
||
| 3 1 | 2 1 | 2 | | -0.633428 |
|
||
| 3 1 | 3 1 | 3 | | 0.263927 |
|
||
| 3 1 | 4 1 | 4 | | -0.217294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020442 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026922 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020925 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027471 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021351 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016176 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017325 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199493
|
||
|
||
|
||
Printed all double excitations greater than 0.014225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9538 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0462 %
|
||
|
||
||T1||/||T2|| : 9.7253
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.715968 |
|
||
| 3 1 | 2 1 | 2 | | 0.613705 |
|
||
| 3 1 | 4 1 | 4 | | 0.240012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033527 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042104 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031643 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041568 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027946 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022283 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027735 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198951
|
||
|
||
|
||
Printed all double excitations greater than 0.020457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2302 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7698 %
|
||
|
||
||T1||/||T2|| : 11.3533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.342262 |
|
||
| 3 1 | 3 1 | 3 | | 0.922384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019686 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020414 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032213 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035600 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029528 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032566 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017548
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3471802303 9.4472546367
|
||
2 0.7121719094 19.3791834506
|
||
3 0.7788922814 21.1947371267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.511308290716180
|
||
@@ 4 2 -7.146316611600403
|
||
@@ 4 3 -7.079596239637631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5545 %
|
||
|
||
Double Excitation Contribution : 4.4455 %
|
||
|
||
||T1||/||T2|| : 4.6363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.973689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078551 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.090051 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.082981 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.085035 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | -0.042283 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066972 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.195504
|
||
|
||
Printed all double excitations greater than 0.042169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0540 %
|
||
|
||
Double Excitation Contribution : 99.9460 %
|
||
|
||
||T1||/||T2|| : 0.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.022331 |
|
||
| 4 1 | 3 1 | 3 | | 0.005830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.004646
|
||
|
||
Printed all double excitations greater than 0.199946
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1915 %
|
||
|
||
Double Excitation Contribution : 13.8085 %
|
||
|
||
||T1||/||T2|| : 2.4984
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.700308 |
|
||
| 4 1 | 3 1 | 3 | | 0.603253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186724 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.186744 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.122522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
Printed all single excitations greater than 0.185679
|
||
|
||
Printed all double excitations greater than 0.074320
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.225
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3476715915 9.4606252559
|
||
2 0.7119843171 19.3740788050
|
||
3 0.7773753621 21.1534596541
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.510816929488131
|
||
@@ 4 2 -7.146504203879916
|
||
@@ 4 3 -7.081113158890967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2080 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7920 %
|
||
|
||
||T1||/||T2|| : 11.1918
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032941 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.040637 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033573 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.040975 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | 0.017850 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199206
|
||
|
||
|
||
Printed all double excitations greater than 0.017799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.1535 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0546 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9454 %
|
||
|
||
||T1||/||T2|| : 10.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.638337 |
|
||
| 4 1 | 3 1 | 3 | | -0.758900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037522 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.037545 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026455 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024492 |
|
||
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 145 | -0.019746 |
|
||
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | 0.020257 |
|
||
| 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | -0.019485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199052
|
||
|
||
|
||
Printed all double excitations greater than 0.019446
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8584885210133253
|
||
Iter. 1: Coupled cluster CCSD energy : -7.8642882570450885
|
||
Iter. 2: Coupled cluster CCSD energy : -7.8672171756547815
|
||
Iter. 3: Coupled cluster CCSD energy : -7.8673104278630346
|
||
Iter. 4: Coupled cluster CCSD energy : -7.8673593245909483
|
||
Iter. 5: Coupled cluster CCSD energy : -7.8673573344632999
|
||
Iter. 6: Coupled cluster CCSD energy : -7.8673590371664828
|
||
Iter. 7: Coupled cluster CCSD energy : -7.8673620984155805
|
||
Iter. 8: Coupled cluster CCSD energy : -7.8673624723859588
|
||
Iter. 9: Coupled cluster CCSD energy : -7.8673623295175350
|
||
Iter. 10: Coupled cluster CCSD energy : -7.8673622704431390
|
||
Iter. 11: Coupled cluster CCSD energy : -7.8673622519703423
|
||
Iter. 12: Coupled cluster CCSD energy : -7.8673622666535907
|
||
Iter. 13: Coupled cluster CCSD energy : -7.8673622706089636
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.867362270609
|
||
Final 2-norm of the CC vector function: 1.12176329D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8290921555
|
||
|
||
Total RSTAR energy: -7.8584885210
|
||
|
||
Total CCSD energy: -7.8673622706
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1379306621 3.7532842399
|
||
2 0.2378727086 6.4728456662
|
||
3 0.2611519684 7.1063065481
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.729431608540391
|
||
@@ 1 2 -7.629489562028482
|
||
@@ 1 3 -7.606210302254075
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4515 %
|
||
|
||
Double Excitation Contribution : 8.5485 %
|
||
|
||
||T1||/||T2|| : 3.2708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.847799 |
|
||
| 1 1 | 2 1 | 2 | | 0.215810 |
|
||
| 1 1 | 3 1 | 3 | | 0.353045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2536 %
|
||
|
||
Double Excitation Contribution : 8.7464 %
|
||
|
||
||T1||/||T2|| : 3.2301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875002 |
|
||
| 1 1 | 3 1 | 3 | | -0.330956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.191054
|
||
|
||
Printed all double excitations greater than 0.059149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9231 %
|
||
|
||
Double Excitation Contribution : 8.0769 %
|
||
|
||
||T1||/||T2|| : 3.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.426067 |
|
||
| 1 1 | 2 1 | 2 | | 0.246885 |
|
||
| 1 1 | 3 1 | 3 | | 0.796548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.191753
|
||
|
||
Printed all double excitations greater than 0.056840
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1246874023 3.3929168111
|
||
2 0.2181424106 5.9359569482
|
||
3 0.2604148718 7.0862491299
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.742674868274879
|
||
@@ 1 2 -7.649219859978523
|
||
@@ 1 3 -7.606947398832415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
|
||
|
||
||T1||/||T2|| : 9.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.834455 |
|
||
| 1 1 | 2 1 | 2 | | 0.338144 |
|
||
| 1 1 | 3 1 | 3 | | 0.312237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
|
||
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
|
||
|
||
||T1||/||T2|| : 7.5896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.254331 |
|
||
| 1 1 | 2 1 | 2 | | 0.800736 |
|
||
| 1 1 | 3 1 | 3 | | -0.369180 |
|
||
| 1 1 | 6 1 | 6 | | 0.323351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2118 %
|
||
|
||
||T1||/||T2|| : 6.6493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.448732 |
|
||
| 1 1 | 2 1 | 2 | | 0.207765 |
|
||
| 1 1 | 3 1 | 3 | | 0.825504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029744
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1780160884 4.8440641762
|
||
2 0.2669615928 7.2643944722
|
||
3 0.3427369739 9.3263474803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.689346182238714
|
||
@@ 2 2 -7.600400677765043
|
||
@@ 2 3 -7.524625296689737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.763875 |
|
||
| 2 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.565675 |
|
||
| 2 1 | 2 1 | 2 | | 0.737331 |
|
||
| 2 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7301 %
|
||
|
||
Double Excitation Contribution : 9.2699 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.934992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
|
||
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1572238821 4.2782794622
|
||
2 0.2574910955 7.0066891305
|
||
3 0.3287814699 8.9465988975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.710138388529426
|
||
@@ 2 2 -7.609871175102289
|
||
@@ 2 3 -7.538580800747284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.689018 |
|
||
| 2 1 | 2 1 | 2 | | -0.626388 |
|
||
| 2 1 | 3 1 | 3 | | 0.254836 |
|
||
| 2 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.698991 |
|
||
| 2 1 | 2 1 | 2 | | 0.625616 |
|
||
| 2 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.320286 |
|
||
| 2 1 | 3 1 | 3 | | 0.923456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1780160884 4.8440641762
|
||
2 0.2669615928 7.2643944722
|
||
3 0.3427369739 9.3263474803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.689346182238713
|
||
@@ 3 2 -7.600400677765041
|
||
@@ 3 3 -7.524625296689741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.763875 |
|
||
| 3 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.565675 |
|
||
| 3 1 | 2 1 | 2 | | 0.737331 |
|
||
| 3 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7301 %
|
||
|
||
Double Excitation Contribution : 9.2699 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.934992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
|
||
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1572238821 4.2782794622
|
||
2 0.2574910955 7.0066891305
|
||
3 0.3287814699 8.9465988975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.710138388529425
|
||
@@ 3 2 -7.609871175102287
|
||
@@ 3 3 -7.538580800747285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.689018 |
|
||
| 3 1 | 2 1 | 2 | | -0.626388 |
|
||
| 3 1 | 3 1 | 3 | | 0.254836 |
|
||
| 3 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.698991 |
|
||
| 3 1 | 2 1 | 2 | | 0.625616 |
|
||
| 3 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.320286 |
|
||
| 3 1 | 3 1 | 3 | | 0.923456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3386571305 9.2153292931
|
||
2 0.5704199050 15.5219151952
|
||
3 0.7012323318 19.0815024022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.528705140122988
|
||
@@ 4 2 -7.296942365638736
|
||
@@ 4 3 -7.166129938765620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6082 %
|
||
|
||
Double Excitation Contribution : 9.3918 %
|
||
|
||
||T1||/||T2|| : 3.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.190377
|
||
|
||
Printed all double excitations greater than 0.061292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8161 %
|
||
|
||
Double Excitation Contribution : 97.1839 %
|
||
|
||
||T1||/||T2|| : 0.1702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.060761 |
|
||
| 4 1 | 2 1 | 2 | | -0.059490 |
|
||
| 4 1 | 3 1 | 3 | | -0.144441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8484
|
||
|
||
Printed all single excitations greater than 0.033563
|
||
|
||
Printed all double excitations greater than 0.197164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7378 %
|
||
|
||
Double Excitation Contribution : 93.2622 %
|
||
|
||
||T1||/||T2|| : 0.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.130457 |
|
||
| 4 1 | 3 1 | 3 | | 0.220416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8704
|
||
|
||
Printed all single excitations greater than 0.051915
|
||
|
||
Printed all double excitations greater than 0.193145
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3387629757 9.2182094869
|
||
2 0.5616241508 15.2825705492
|
||
3 0.6865649192 18.6823818011
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.528599294945802
|
||
@@ 4 2 -7.305738119802864
|
||
@@ 4 3 -7.180797351421004
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
|
||
|
||
||T1||/||T2|| : 6.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.197780
|
||
|
||
|
||
Printed all double excitations greater than 0.029714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8585
|
||
|
||
|
||
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 : 18.6824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.2528 %
|
||
|
||
||T1||/||T2|| : 0.0868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.017430 |
|
||
| 4 1 | 2 1 | 2 | | 0.067664 |
|
||
| 4 1 | 3 1 | 3 | | 0.050836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.017288
|
||
|
||
|
||
Printed all double excitations greater than 0.199251
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8673622706089636
|
||
Iter. 1: Coupled cluster CC3 energy : -7.8673622694415579
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.867362269442
|
||
Final 2-norm of the CC vector function: 5.57946447D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8290921555
|
||
|
||
Total RSTAR energy: -7.8673622706
|
||
|
||
Total CC3 energy: -7.8673622694
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.261152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1379306640 3.7532842934
|
||
2 0.2378727095 6.4728456925
|
||
3 0.2611519686 7.1063065561
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.729431605407293
|
||
@@ 1 2 -7.629489559894830
|
||
@@ 1 3 -7.606210300792642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4515 %
|
||
|
||
Double Excitation Contribution : 8.5485 %
|
||
|
||
||T1||/||T2|| : 3.2708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.847799 |
|
||
| 1 1 | 2 1 | 2 | | 0.215810 |
|
||
| 1 1 | 3 1 | 3 | | 0.353045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2536 %
|
||
|
||
Double Excitation Contribution : 8.7464 %
|
||
|
||
||T1||/||T2|| : 3.2301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875002 |
|
||
| 1 1 | 3 1 | 3 | | -0.330956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.191054
|
||
|
||
Printed all double excitations greater than 0.059149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9231 %
|
||
|
||
Double Excitation Contribution : 8.0769 %
|
||
|
||
||T1||/||T2|| : 3.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.426067 |
|
||
| 1 1 | 2 1 | 2 | | 0.246885 |
|
||
| 1 1 | 3 1 | 3 | | 0.796548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.191753
|
||
|
||
Printed all double excitations greater than 0.056840
|
||
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= 0.261152
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137931 3.753284
|
||
2 0.237873 6.472846
|
||
3 0.261152 7.106307
|
||
|
||
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 -7.606210300792643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4515 %
|
||
|
||
Double Excitation Contribution : 8.5485 %
|
||
|
||
||T1||/||T2|| : 3.2708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.847799 |
|
||
| 1 1 | 2 1 | 2 | | 0.215810 |
|
||
| 1 1 | 3 1 | 3 | | 0.353045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2536 %
|
||
|
||
Double Excitation Contribution : 8.7464 %
|
||
|
||
||T1||/||T2|| : 3.2301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875002 |
|
||
| 1 1 | 3 1 | 3 | | -0.330956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.191054
|
||
|
||
Printed all double excitations greater than 0.059149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9231 %
|
||
|
||
Double Excitation Contribution : 8.0769 %
|
||
|
||
||T1||/||T2|| : 3.3736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.426067 |
|
||
| 1 1 | 2 1 | 2 | | 0.246885 |
|
||
| 1 1 | 3 1 | 3 | | 0.796548 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9643
|
||
|
||
Printed all single excitations greater than 0.191753
|
||
|
||
Printed all double excitations greater than 0.056840
|
||
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= 0.237873
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137931 3.753284
|
||
2 0.237873 6.472846
|
||
|
||
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 -7.629489559894831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4515 %
|
||
|
||
Double Excitation Contribution : 8.5485 %
|
||
|
||
||T1||/||T2|| : 3.2708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.847799 |
|
||
| 1 1 | 2 1 | 2 | | 0.215810 |
|
||
| 1 1 | 3 1 | 3 | | 0.353045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2536 %
|
||
|
||
Double Excitation Contribution : 8.7464 %
|
||
|
||
||T1||/||T2|| : 3.2301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.875002 |
|
||
| 1 1 | 3 1 | 3 | | -0.330956 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9692
|
||
|
||
Printed all single excitations greater than 0.191054
|
||
|
||
Printed all double excitations greater than 0.059149
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.137931
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.137931 3.753284
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.729431605407294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7533 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4515 %
|
||
|
||
Double Excitation Contribution : 8.5485 %
|
||
|
||
||T1||/||T2|| : 3.2708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.847799 |
|
||
| 1 1 | 2 1 | 2 | | 0.215810 |
|
||
| 1 1 | 3 1 | 3 | | 0.353045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.191261
|
||
|
||
Printed all double excitations greater than 0.058476
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.260415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1246874008 3.3929167694
|
||
2 0.2181424118 5.9359569808
|
||
3 0.2604148734 7.0862491729
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.742674868637106
|
||
@@ 1 2 -7.649219857611576
|
||
@@ 1 3 -7.606947396085126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
|
||
|
||
||T1||/||T2|| : 9.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.834455 |
|
||
| 1 1 | 2 1 | 2 | | 0.338144 |
|
||
| 1 1 | 3 1 | 3 | | 0.312237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
|
||
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
|
||
|
||
||T1||/||T2|| : 7.5896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.254331 |
|
||
| 1 1 | 2 1 | 2 | | 0.800736 |
|
||
| 1 1 | 3 1 | 3 | | -0.369180 |
|
||
| 1 1 | 6 1 | 6 | | 0.323351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2118 %
|
||
|
||
||T1||/||T2|| : 6.6493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.448732 |
|
||
| 1 1 | 2 1 | 2 | | 0.207765 |
|
||
| 1 1 | 3 1 | 3 | | 0.825504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029744
|
||
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= 0.260415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124687 3.392917
|
||
2 0.218142 5.935957
|
||
3 0.260415 7.086249
|
||
|
||
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 -7.606947396085127
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
|
||
|
||
||T1||/||T2|| : 9.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.834455 |
|
||
| 1 1 | 2 1 | 2 | | 0.338144 |
|
||
| 1 1 | 3 1 | 3 | | 0.312237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
|
||
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
|
||
|
||
||T1||/||T2|| : 7.5896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.254331 |
|
||
| 1 1 | 2 1 | 2 | | 0.800736 |
|
||
| 1 1 | 3 1 | 3 | | -0.369180 |
|
||
| 1 1 | 6 1 | 6 | | 0.323351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2118 %
|
||
|
||
||T1||/||T2|| : 6.6493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.448732 |
|
||
| 1 1 | 2 1 | 2 | | 0.207765 |
|
||
| 1 1 | 3 1 | 3 | | 0.825504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029744
|
||
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= 0.218142
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124687 3.392917
|
||
2 0.218142 5.935957
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.649219857611576
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
|
||
|
||
||T1||/||T2|| : 9.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.834455 |
|
||
| 1 1 | 2 1 | 2 | | 0.338144 |
|
||
| 1 1 | 3 1 | 3 | | 0.312237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
|
||
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2936 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7064 %
|
||
|
||
||T1||/||T2|| : 7.5896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.254331 |
|
||
| 1 1 | 2 1 | 2 | | 0.800736 |
|
||
| 1 1 | 3 1 | 3 | | -0.369180 |
|
||
| 1 1 | 6 1 | 6 | | 0.323351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.198286
|
||
|
||
|
||
Printed all double excitations greater than 0.026126
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.124687
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.124687 3.392917
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.742674868637105
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1890 %
|
||
|
||
||T1||/||T2|| : 9.1162
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.834455 |
|
||
| 1 1 | 2 1 | 2 | | 0.338144 |
|
||
| 1 1 | 3 1 | 3 | | 0.312237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 |
|
||
| 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
|
||
Printed all single excitations greater than 0.198807
|
||
|
||
|
||
Printed all double excitations greater than 0.021808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.342737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1780160883 4.8440641734
|
||
2 0.2669615927 7.2643944675
|
||
3 0.3427369737 9.3263474739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.689346181174161
|
||
@@ 2 2 -7.600400676770669
|
||
@@ 2 3 -7.524625295758378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.763875 |
|
||
| 2 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.565675 |
|
||
| 2 1 | 2 1 | 2 | | 0.737331 |
|
||
| 2 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7301 %
|
||
|
||
Double Excitation Contribution : 9.2699 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.934992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
|
||
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.342737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178016 4.844064
|
||
2 0.266962 7.264394
|
||
3 0.342737 9.326347
|
||
|
||
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 -7.524625295758378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.763875 |
|
||
| 2 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.565675 |
|
||
| 2 1 | 2 1 | 2 | | 0.737331 |
|
||
| 2 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7301 %
|
||
|
||
Double Excitation Contribution : 9.2699 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.934992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
|
||
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.266962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178016 4.844064
|
||
2 0.266962 7.264394
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.600400676770669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.763875 |
|
||
| 2 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.565675 |
|
||
| 2 1 | 2 1 | 2 | | 0.737331 |
|
||
| 2 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178016 4.844064
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.689346181174161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.763875 |
|
||
| 2 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.328781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1572238827 4.2782794804
|
||
2 0.2574910970 7.0066891706
|
||
3 0.3287814714 8.9465989383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.710138386695973
|
||
@@ 2 2 -7.609871172460786
|
||
@@ 2 3 -7.538580798080226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.689018 |
|
||
| 2 1 | 2 1 | 2 | | -0.626388 |
|
||
| 2 1 | 3 1 | 3 | | 0.254836 |
|
||
| 2 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.698991 |
|
||
| 2 1 | 2 1 | 2 | | 0.625616 |
|
||
| 2 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.320286 |
|
||
| 2 1 | 3 1 | 3 | | 0.923456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
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= 0.328781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157224 4.278279
|
||
2 0.257491 7.006689
|
||
3 0.328781 8.946599
|
||
|
||
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 -7.538580798080226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.689018 |
|
||
| 2 1 | 2 1 | 2 | | -0.626388 |
|
||
| 2 1 | 3 1 | 3 | | 0.254836 |
|
||
| 2 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.698991 |
|
||
| 2 1 | 2 1 | 2 | | 0.625616 |
|
||
| 2 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.320286 |
|
||
| 2 1 | 3 1 | 3 | | 0.923456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
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= 0.257491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157224 4.278279
|
||
2 0.257491 7.006689
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.609871172460786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.689018 |
|
||
| 2 1 | 2 1 | 2 | | -0.626388 |
|
||
| 2 1 | 3 1 | 3 | | 0.254836 |
|
||
| 2 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.698991 |
|
||
| 2 1 | 2 1 | 2 | | 0.625616 |
|
||
| 2 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157224 4.278279
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.710138386695973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.689018 |
|
||
| 2 1 | 2 1 | 2 | | -0.626388 |
|
||
| 2 1 | 3 1 | 3 | | 0.254836 |
|
||
| 2 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.342737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1780160883 4.8440641734
|
||
2 0.2669615927 7.2643944675
|
||
3 0.3427369737 9.3263474739
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.689346181174162
|
||
@@ 3 2 -7.600400676770674
|
||
@@ 3 3 -7.524625295758379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.763875 |
|
||
| 3 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.565675 |
|
||
| 3 1 | 2 1 | 2 | | 0.737331 |
|
||
| 3 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7301 %
|
||
|
||
Double Excitation Contribution : 9.2699 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.934992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
|
||
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.342737
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178016 4.844064
|
||
2 0.266962 7.264394
|
||
3 0.342737 9.326347
|
||
|
||
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 -7.524625295758378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.763875 |
|
||
| 3 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.565675 |
|
||
| 3 1 | 2 1 | 2 | | 0.737331 |
|
||
| 3 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3263 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7301 %
|
||
|
||
Double Excitation Contribution : 9.2699 %
|
||
|
||
||T1||/||T2|| : 3.1285
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.934992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 |
|
||
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.190505
|
||
|
||
Printed all double excitations greater than 0.060893
|
||
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= 0.266962
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178016 4.844064
|
||
2 0.266962 7.264394
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.600400676770674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.763875 |
|
||
| 3 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2898 %
|
||
|
||
Double Excitation Contribution : 8.7102 %
|
||
|
||
||T1||/||T2|| : 3.2374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.565675 |
|
||
| 3 1 | 2 1 | 2 | | 0.737331 |
|
||
| 3 1 | 4 1 | 4 | | 0.209281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9888
|
||
|
||
Printed all single excitations greater than 0.191091
|
||
|
||
Printed all double excitations greater than 0.059026
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.178016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.178016 4.844064
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.689346181174162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8441 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6183 %
|
||
|
||
Double Excitation Contribution : 9.3817 %
|
||
|
||
||T1||/||T2|| : 3.1079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.763875 |
|
||
| 3 1 | 2 1 | 2 | | -0.538485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
Printed all single excitations greater than 0.190387
|
||
|
||
Printed all double excitations greater than 0.061259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.328781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1572238827 4.2782794804
|
||
2 0.2574910970 7.0066891706
|
||
3 0.3287814714 8.9465989383
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.710138386695975
|
||
@@ 3 2 -7.609871172460790
|
||
@@ 3 3 -7.538580798080226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.689018 |
|
||
| 3 1 | 2 1 | 2 | | -0.626388 |
|
||
| 3 1 | 3 1 | 3 | | 0.254836 |
|
||
| 3 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.698991 |
|
||
| 3 1 | 2 1 | 2 | | 0.625616 |
|
||
| 3 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.320286 |
|
||
| 3 1 | 3 1 | 3 | | 0.923456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
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= 0.328781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157224 4.278279
|
||
2 0.257491 7.006689
|
||
3 0.328781 8.946599
|
||
|
||
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 -7.538580798080226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.689018 |
|
||
| 3 1 | 2 1 | 2 | | -0.626388 |
|
||
| 3 1 | 3 1 | 3 | | 0.254836 |
|
||
| 3 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.698991 |
|
||
| 3 1 | 2 1 | 2 | | 0.625616 |
|
||
| 3 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9466 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9389 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0611 %
|
||
|
||
||T1||/||T2|| : 6.8933
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.320286 |
|
||
| 3 1 | 3 1 | 3 | | 0.923456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.197928
|
||
|
||
|
||
Printed all double excitations greater than 0.028713
|
||
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= 0.257491
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157224 4.278279
|
||
2 0.257491 7.006689
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.609871172460791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.689018 |
|
||
| 3 1 | 2 1 | 2 | | -0.626388 |
|
||
| 3 1 | 3 1 | 3 | | 0.254836 |
|
||
| 3 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0067 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1348 %
|
||
|
||
||T1||/||T2|| : 6.7706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.698991 |
|
||
| 3 1 | 2 1 | 2 | | 0.625616 |
|
||
| 3 1 | 4 1 | 4 | | 0.242477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029222
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.157224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.157224 4.278279
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.710138386695975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4318 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5682 %
|
||
|
||
||T1||/||T2|| : 7.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.689018 |
|
||
| 3 1 | 2 1 | 2 | | -0.626388 |
|
||
| 3 1 | 3 1 | 3 | | 0.254836 |
|
||
| 3 1 | 4 1 | 4 | | -0.207696 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
|
||
Printed all single excitations greater than 0.198426
|
||
|
||
|
||
Printed all double excitations greater than 0.025045
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.701232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3386571303 9.2153292868
|
||
2 0.5704199038 15.5219151636
|
||
3 0.7012323307 19.0815023705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.528705139185538
|
||
@@ 4 2 -7.296942365630885
|
||
@@ 4 3 -7.166129938765311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6082 %
|
||
|
||
Double Excitation Contribution : 9.3918 %
|
||
|
||
||T1||/||T2|| : 3.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.190377
|
||
|
||
Printed all double excitations greater than 0.061292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8161 %
|
||
|
||
Double Excitation Contribution : 97.1839 %
|
||
|
||
||T1||/||T2|| : 0.1702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.060761 |
|
||
| 4 1 | 2 1 | 2 | | -0.059490 |
|
||
| 4 1 | 3 1 | 3 | | -0.144441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8484
|
||
|
||
Printed all single excitations greater than 0.033563
|
||
|
||
Printed all double excitations greater than 0.197164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7378 %
|
||
|
||
Double Excitation Contribution : 93.2622 %
|
||
|
||
||T1||/||T2|| : 0.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.130457 |
|
||
| 4 1 | 3 1 | 3 | | 0.220416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8704
|
||
|
||
Printed all single excitations greater than 0.051915
|
||
|
||
Printed all double excitations greater than 0.193145
|
||
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= 0.701232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338657 9.215329
|
||
2 0.570420 15.521915
|
||
3 0.701232 19.081502
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.166129938765311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6082 %
|
||
|
||
Double Excitation Contribution : 9.3918 %
|
||
|
||
||T1||/||T2|| : 3.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.190377
|
||
|
||
Printed all double excitations greater than 0.061292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8161 %
|
||
|
||
Double Excitation Contribution : 97.1839 %
|
||
|
||
||T1||/||T2|| : 0.1702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.060761 |
|
||
| 4 1 | 2 1 | 2 | | -0.059490 |
|
||
| 4 1 | 3 1 | 3 | | -0.144441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8484
|
||
|
||
Printed all single excitations greater than 0.033563
|
||
|
||
Printed all double excitations greater than 0.197164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.7378 %
|
||
|
||
Double Excitation Contribution : 93.2622 %
|
||
|
||
||T1||/||T2|| : 0.2688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.130457 |
|
||
| 4 1 | 3 1 | 3 | | 0.220416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8704
|
||
|
||
Printed all single excitations greater than 0.051915
|
||
|
||
Printed all double excitations greater than 0.193145
|
||
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= 0.570420
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338657 9.215329
|
||
2 0.570420 15.521915
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.296942365630885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6082 %
|
||
|
||
Double Excitation Contribution : 9.3918 %
|
||
|
||
||T1||/||T2|| : 3.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.190377
|
||
|
||
Printed all double excitations greater than 0.061292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8161 %
|
||
|
||
Double Excitation Contribution : 97.1839 %
|
||
|
||
||T1||/||T2|| : 0.1702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.060761 |
|
||
| 4 1 | 2 1 | 2 | | -0.059490 |
|
||
| 4 1 | 3 1 | 3 | | -0.144441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8484
|
||
|
||
Printed all single excitations greater than 0.033563
|
||
|
||
Printed all double excitations greater than 0.197164
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.338657
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338657 9.215329
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.528705139185538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6082 %
|
||
|
||
Double Excitation Contribution : 9.3918 %
|
||
|
||
||T1||/||T2|| : 3.1061
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.947563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.190377
|
||
|
||
Printed all double excitations greater than 0.061292
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.686565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3387629771 9.2182095271
|
||
2 0.5616241496 15.2825705174
|
||
3 0.6865649180 18.6823817697
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.528599292300582
|
||
@@ 4 2 -7.305738119802889
|
||
@@ 4 3 -7.180797351409055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
|
||
|
||
||T1||/||T2|| : 6.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.197780
|
||
|
||
|
||
Printed all double excitations greater than 0.029714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8585
|
||
|
||
|
||
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 : 18.6824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.2528 %
|
||
|
||
||T1||/||T2|| : 0.0868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.017430 |
|
||
| 4 1 | 2 1 | 2 | | 0.067664 |
|
||
| 4 1 | 3 1 | 3 | | 0.050836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.017288
|
||
|
||
|
||
Printed all double excitations greater than 0.199251
|
||
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= 0.686565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338763 9.218210
|
||
2 0.561624 15.282571
|
||
3 0.686565 18.682382
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.180797351409054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
|
||
|
||
||T1||/||T2|| : 6.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.197780
|
||
|
||
|
||
Printed all double excitations greater than 0.029714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8585
|
||
|
||
|
||
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 : 18.6824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.7472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.2528 %
|
||
|
||
||T1||/||T2|| : 0.0868
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.017430 |
|
||
| 4 1 | 2 1 | 2 | | 0.067664 |
|
||
| 4 1 | 3 1 | 3 | | 0.050836 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.017288
|
||
|
||
|
||
Printed all double excitations greater than 0.199251
|
||
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= 0.561624
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338763 9.218210
|
||
2 0.561624 15.282571
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.305738119802889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
|
||
|
||
||T1||/||T2|| : 6.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.197780
|
||
|
||
|
||
Printed all double excitations greater than 0.029714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8585
|
||
|
||
|
||
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= 0.338763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.338763 9.218210
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.528599292300582
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7926 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2074 %
|
||
|
||
||T1||/||T2|| : 6.6560
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983973 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 |
|
||
| 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.197780
|
||
|
||
|
||
Printed all double excitations greater than 0.029714
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.8290921555
|
||
Total MP2 energy: -7.8584309322
|
||
Total CC2 energy: -7.8584885210
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1463603 | 3.98267 | 32122.383 | 96.61 |
|
||
| ^1A1 | 2 | 0.2461854 | 6.69904 | 54031.441 | 96.01 |
|
||
| ^1A1 | 3 | 0.2666850 | 7.25687 | 58530.585 | 95.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1267065 | 3.44786 | 27808.870 | 99.53 |
|
||
| ^3A1 | 2 | 0.2221035 | 6.04374 | 48746.082 | 99.27 |
|
||
| ^3A1 | 3 | 0.2663548 | 7.24788 | 58458.124 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1867875 | 5.08275 | 40995.113 | 95.68 |
|
||
| ^1B1 | 2 | 0.2733585 | 7.43846 | 59995.256 | 95.66 |
|
||
| ^1B1 | 3 | 0.3527477 | 9.59875 | 77419.177 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1615157 | 4.39506 | 35448.590 | 99.49 |
|
||
| ^3B1 | 2 | 0.2624993 | 7.14297 | 57611.935 | 98.95 |
|
||
| ^3B1 | 3 | 0.3360094 | 9.14328 | 73745.549 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1867875 | 5.08275 | 40995.113 | 95.68 |
|
||
| ^1B2 | 2 | 0.2733585 | 7.43846 | 59995.256 | 95.66 |
|
||
| ^1B2 | 3 | 0.3527477 | 9.59875 | 77419.177 | 96.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1615157 | 4.39506 | 35448.590 | 99.49 |
|
||
| ^3B2 | 2 | 0.2624993 | 7.14297 | 57611.935 | 98.95 |
|
||
| ^3B2 | 3 | 0.3360094 | 9.14328 | 73745.549 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3471802 | 9.44725 | 76197.252 | 95.55 |
|
||
| ^1A2 | 2 | 0.7121719 | 19.37918 | 156303.666 | 0.05 |
|
||
| ^1A2 | 3 | 0.7788923 | 21.19474 | 170947.095 | 86.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3476716 | 9.46063 | 76305.094 | 99.21 |
|
||
| ^3A2 | 2 | 0.7119843 | 19.37408 | 156262.494 | 0.00 |
|
||
| ^3A2 | 3 | 0.7773754 | 21.15346 | 170614.169 | 99.05 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7121281745
|
||
2 ^1A1 -7.6123031604
|
||
3 ^1A1 -7.5918035509
|
||
1 ^3A1 -7.7317819860
|
||
2 ^3A1 -7.6363850257
|
||
3 ^3A1 -7.5921337083
|
||
1 ^1B1 -7.6717010401
|
||
2 ^1B1 -7.5851300206
|
||
3 ^1B1 -7.5057407928
|
||
1 ^3B1 -7.6969728591
|
||
2 ^3B1 -7.5959892300
|
||
3 ^3B1 -7.5224790733
|
||
1 ^1B2 -7.6717010401
|
||
2 ^1B2 -7.5851300206
|
||
3 ^1B2 -7.5057407928
|
||
1 ^3B2 -7.6969728591
|
||
2 ^3B2 -7.5959892300
|
||
3 ^3B2 -7.5224790733
|
||
1 ^1A2 -7.5113082907
|
||
2 ^1A2 -7.1463166116
|
||
3 ^1A2 -7.0795962396
|
||
1 ^3A2 -7.5108169295
|
||
2 ^3A2 -7.1465042039
|
||
3 ^3A2 -7.0811131589
|
||
|
||
|
||
Total SCF energy: -7.8290921555
|
||
Total RSTAR energy: -7.8584885210
|
||
Total CCSD energy: -7.8673622706
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1379307 | 3.75328 | 30272.281 | 91.45 |
|
||
| ^1A1 | 2 | 0.2378727 | 6.47285 | 52207.025 | 91.25 |
|
||
| ^1A1 | 3 | 0.2611520 | 7.10631 | 57316.231 | 91.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1246874 | 3.39292 | 27365.721 | 98.81 |
|
||
| ^3A1 | 2 | 0.2181424 | 5.93596 | 47876.725 | 98.29 |
|
||
| ^3A1 | 3 | 0.2604149 | 7.08625 | 57154.457 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
|
||
| ^1B1 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
|
||
| ^1B1 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
|
||
| ^3B1 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
|
||
| ^3B1 | 3 | 0.3287815 | 8.94660 | 72159.191 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
|
||
| ^1B2 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
|
||
| ^1B2 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
|
||
| ^3B2 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
|
||
| ^3B2 | 3 | 0.3287815 | 8.94660 | 72159.191 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3386571 | 9.21533 | 74326.648 | 90.61 |
|
||
| ^1A2 | 2 | 0.5704199 | 15.52192 | 125192.697 | 2.82 |
|
||
| ^1A2 | 3 | 0.7012323 | 19.08150 | 153902.706 | 6.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3387630 | 9.21821 | 74349.879 | 97.79 |
|
||
| ^3A2 | 2 | 0.5616242 | 15.28257 | 123262.252 | 0.00 |
|
||
| ^3A2 | 3 | 0.6865649 | 18.68238 | 150683.581 | 0.75 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7294316085
|
||
2 ^1A1 -7.6294895620
|
||
3 ^1A1 -7.6062103023
|
||
1 ^3A1 -7.7426748683
|
||
2 ^3A1 -7.6492198600
|
||
3 ^3A1 -7.6069473988
|
||
1 ^1B1 -7.6893461822
|
||
2 ^1B1 -7.6004006778
|
||
3 ^1B1 -7.5246252967
|
||
1 ^3B1 -7.7101383885
|
||
2 ^3B1 -7.6098711751
|
||
3 ^3B1 -7.5385808007
|
||
1 ^1B2 -7.6893461822
|
||
2 ^1B2 -7.6004006778
|
||
3 ^1B2 -7.5246252967
|
||
1 ^3B2 -7.7101383885
|
||
2 ^3B2 -7.6098711751
|
||
3 ^3B2 -7.5385808007
|
||
1 ^1A2 -7.5287051401
|
||
2 ^1A2 -7.2969423656
|
||
3 ^1A2 -7.1661299388
|
||
1 ^3A2 -7.5285992949
|
||
2 ^3A2 -7.3057381198
|
||
3 ^3A2 -7.1807973514
|
||
|
||
|
||
Total SCF energy: -7.8290921555
|
||
Total RSTAR energy: -7.8673622706
|
||
Total CC3 energy: -7.8673622694
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1379307 | 3.75328 | 30272.281 | 91.45 |
|
||
| ^1A1 | 2 | 0.2378727 | 6.47285 | 52207.025 | 91.25 |
|
||
| ^1A1 | 3 | 0.2611520 | 7.10631 | 57316.232 | 91.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1246874 | 3.39292 | 27365.721 | 98.81 |
|
||
| ^3A1 | 2 | 0.2181424 | 5.93596 | 47876.725 | 98.29 |
|
||
| ^3A1 | 3 | 0.2604149 | 7.08625 | 57154.458 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
|
||
| ^1B1 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
|
||
| ^1B1 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
|
||
| ^3B1 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
|
||
| ^3B1 | 3 | 0.3287815 | 8.94660 | 72159.192 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 |
|
||
| ^1B2 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 |
|
||
| ^1B2 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 |
|
||
| ^3B2 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 |
|
||
| ^3B2 | 3 | 0.3287815 | 8.94660 | 72159.192 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3386571 | 9.21533 | 74326.648 | 90.61 |
|
||
| ^1A2 | 2 | 0.5704199 | 15.52192 | 125192.697 | 2.82 |
|
||
| ^1A2 | 3 | 0.7012323 | 19.08150 | 153902.706 | 6.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3387630 | 9.21821 | 74349.879 | 97.79 |
|
||
| ^3A2 | 2 | 0.5616241 | 15.28257 | 123262.252 | 0.00 |
|
||
| ^3A2 | 3 | 0.6865649 | 18.68238 | 150683.581 | 0.75 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7294316054
|
||
2 ^1A1 -7.6294895599
|
||
3 ^1A1 -7.6062103008
|
||
1 ^3A1 -7.7426748686
|
||
2 ^3A1 -7.6492198576
|
||
3 ^3A1 -7.6069473961
|
||
1 ^1B1 -7.6893461812
|
||
2 ^1B1 -7.6004006768
|
||
3 ^1B1 -7.5246252958
|
||
1 ^3B1 -7.7101383867
|
||
2 ^3B1 -7.6098711725
|
||
3 ^3B1 -7.5385807981
|
||
1 ^1B2 -7.6893461812
|
||
2 ^1B2 -7.6004006768
|
||
3 ^1B2 -7.5246252958
|
||
1 ^3B2 -7.7101383867
|
||
2 ^3B2 -7.6098711725
|
||
3 ^3B2 -7.5385807981
|
||
1 ^1A2 -7.5287051392
|
||
2 ^1A2 -7.2969423656
|
||
3 ^1A2 -7.1661299388
|
||
1 ^3A2 -7.5285992923
|
||
2 ^3A2 -7.3057381198
|
||
3 ^3A2 -7.1807973514
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 280.158 45.338
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:20 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 41 seconds
|
||
Total wall time used in DALTON: 45.45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:20 2019
|
||
Host name : nazare078.cluster
|